 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.22  22:20:58
 running   32 mpi-ranks, on    1 nodes
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


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

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

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


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.660-  35 1.09  52 1.16
   2  0.000  0.000  0.602-  38 1.09  71 1.16
   3  0.250  0.500  0.645-  39 1.09  49 1.16
   4  0.000  0.000  0.485-  32 1.09  64 1.16
   5  0.250  0.500  0.471-  34 1.09  65 1.16
   6  0.000  0.000  0.427-  33 1.09  60 1.16
   7  0.250  0.500  0.529-  25 1.09  69 1.16
   8  0.750  0.500  0.442-  40 1.09  63 1.16
   9  0.500  0.000  0.398-  41 1.09  58 1.16
  10  0.500  0.000  0.514-  30 1.09  66 1.16
  11  0.500  0.000  0.456-  43 1.09  62 1.16
  12  0.250  0.500  0.412-  44 1.09  61 1.16
  13  0.750  0.500  0.558-  27 1.09  55 1.16
  14  0.500  0.000  0.631-  48 1.09  50 1.16
  15  0.250  0.500  0.354-  36 1.09  57 1.16
  16  0.250  0.500  0.587-  37 1.09  53 1.16
  17  0.000  0.000  0.543-  29 1.09  68 1.16
  18  0.500  0.000  0.573-  26 1.09  70 1.16
  19  0.500  0.000  0.689-  47 1.09  67 1.16
  20  0.000  0.000  0.369-  45 1.09  56 1.16
  21  0.750  0.500  0.500-  28 1.09  54 1.16
  22  0.750  0.500  0.383-  46 1.09  59 1.16
  23  0.750  0.500  0.616-  31 1.09  51 1.16
  24  0.750  0.500  0.675-  42 1.09  72 1.16
  25  0.250  0.500  0.544-   7 1.09
  26  0.500  0.000  0.588-  18 1.09
  27  0.750  0.500  0.573-  13 1.09
  28  0.750  0.500  0.515-  21 1.09
  29  0.000  0.000  0.558-  17 1.09
  30  0.500  0.000  0.529-  10 1.09
  31  0.750  0.500  0.631-  23 1.09
  32  0.000  0.000  0.500-   4 1.09
  33  0.000  0.000  0.442-   6 1.09
  34  0.250  0.500  0.486-   5 1.09
  35  0.000  0.000  0.675-   1 1.09
  36  0.250  0.500  0.369-  15 1.09
  37  0.250  0.500  0.602-  16 1.09
  38  0.000  0.000  0.617-   2 1.09
  39  0.250  0.500  0.660-   3 1.09
  40  0.750  0.500  0.457-   8 1.09
  41  0.500  0.000  0.413-   9 1.09
  42  0.750  0.500  0.690-  24 1.09
  43  0.500  0.000  0.471-  11 1.09
  44  0.250  0.500  0.427-  12 1.09
  45  0.000  0.000  0.384-  20 1.09
  46  0.750  0.500  0.398-  22 1.09
  47  0.500  0.000  0.704-  19 1.09
  48  0.500  0.000  0.646-  14 1.09
  49  0.250  0.500  0.630-   3 1.16
  50  0.500  0.000  0.615-  14 1.16
  51  0.750  0.500  0.600-  23 1.16
  52  0.000  0.000  0.644-   1 1.16
  53  0.250  0.500  0.571-  16 1.16
  54  0.750  0.500  0.484-  21 1.16
  55  0.750  0.500  0.542-  13 1.16
  56  0.000  0.000  0.353-  20 1.16
  57  0.250  0.500  0.338-  15 1.16
  58  0.500  0.000  0.382-   9 1.16
  59  0.750  0.500  0.367-  22 1.16
  60  0.000  0.000  0.411-   6 1.16
  61  0.250  0.500  0.396-  12 1.16
  62  0.500  0.000  0.440-  11 1.16
  63  0.750  0.500  0.426-   8 1.16
  64  0.000  0.000  0.469-   4 1.16
  65  0.250  0.500  0.455-   5 1.16
  66  0.500  0.000  0.498-  10 1.16
  67  0.500  0.000  0.673-  19 1.16
  68  0.000  0.000  0.528-  17 1.16
  69  0.250  0.500  0.513-   7 1.16
  70  0.500  0.000  0.557-  18 1.16
  71  0.000  0.000  0.586-   2 1.16
  72  0.750  0.500  0.659-  24 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     9.0899923174
 B/A-ratio  =     0.5232792682
 C/A-ratio  =     7.0927474018
 COS(beta)  =    -0.0359812293
  
  Lattice vectors:
  
 A1 = (   9.0899923174,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  -4.7566045276,   0.0000000000)
 A3 = (  -2.3198184935,   0.0000000000, -64.4312709137)


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 :    2785.8470

  direct lattice vectors                    reciprocal lattice vectors
     9.089992317  0.000000000  0.000000000     0.110011094  0.000000000  0.058120757
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   -34.040150776  0.000000000 64.431270914     0.000000000  0.000000000  0.015520414

  length of vectors
     9.089992317  4.756604528 72.870573872     0.124420510  0.210234001  0.015520414

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.660032783
     0.000000000  0.000000000  0.601762033
     0.250000000  0.500000000  0.645465096
     0.000000000  0.000000000  0.485220532
     0.250000000  0.500000000  0.470652844
     0.000000000  0.000000000  0.426949781
     0.250000000  0.500000000  0.528923595
     0.750000000  0.500000000  0.441517469
     0.500000000  0.000000000  0.397814406
     0.500000000  0.000000000  0.514355907
     0.500000000  0.000000000  0.456085157
     0.250000000  0.500000000  0.412382094
     0.750000000  0.500000000  0.558058970
     0.500000000  0.000000000  0.630897408
     0.250000000  0.500000000  0.354111343
     0.250000000  0.500000000  0.587194345
     0.000000000  0.000000000  0.543491282
     0.500000000  0.000000000  0.572626658
     0.500000000  0.000000000  0.689168159
     0.000000000  0.000000000  0.368679031
     0.750000000  0.500000000  0.499788219
     0.750000000  0.500000000  0.383246718
     0.750000000  0.500000000  0.616329721
     0.750000000  0.500000000  0.674600471
     0.250000000  0.500000000  0.543914843
     0.500000000  0.000000000  0.587617906
     0.750000000  0.500000000  0.573050219
     0.750000000  0.500000000  0.514779468
     0.000000000  0.000000000  0.558482531
     0.500000000  0.000000000  0.529347156
     0.750000000  0.500000000  0.631320969
     0.000000000  0.000000000  0.500211781
     0.000000000  0.000000000  0.441941030
     0.250000000  0.500000000  0.485644093
     0.000000000  0.000000000  0.675024032
     0.250000000  0.500000000  0.369102592
     0.250000000  0.500000000  0.602185594
     0.000000000  0.000000000  0.616753282
     0.250000000  0.500000000  0.660456344
     0.750000000  0.500000000  0.456508718
     0.500000000  0.000000000  0.412805655
     0.750000000  0.500000000  0.689591720
     0.500000000  0.000000000  0.471076405
     0.250000000  0.500000000  0.427373342
     0.000000000  0.000000000  0.383670279
     0.750000000  0.500000000  0.398237967
     0.500000000  0.000000000  0.704159407
     0.500000000  0.000000000  0.645888657
     0.250000000  0.500000000  0.629547522
     0.500000000  0.000000000  0.614979834
     0.750000000  0.500000000  0.600412147
     0.000000000  0.000000000  0.644115210
     0.250000000  0.500000000  0.571276771
     0.750000000  0.500000000  0.483870646
     0.750000000  0.500000000  0.542141396
     0.000000000  0.000000000  0.352761457
     0.250000000  0.500000000  0.338193769
     0.500000000  0.000000000  0.381896832
     0.750000000  0.500000000  0.367329145
     0.000000000  0.000000000  0.411032207
     0.250000000  0.500000000  0.396464520
     0.500000000  0.000000000  0.440167583
     0.750000000  0.500000000  0.425599895
     0.000000000  0.000000000  0.469302958
     0.250000000  0.500000000  0.454735270
     0.500000000  0.000000000  0.498438333
     0.500000000  0.000000000  0.673250585
     0.000000000  0.000000000  0.527573709
     0.250000000  0.500000000  0.513006021
     0.500000000  0.000000000  0.556709084
     0.000000000  0.000000000  0.585844459
     0.750000000  0.500000000  0.658682897

  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)
     0.022002219  0.000000000  0.011624151     0.200000000  0.000000000 -0.000000000
     0.000000000  0.042046800  0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.015520414     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.024884102  0.042046800  0.015520414

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000 -0.000000      2.000000
  0.400000  0.000000 -0.000000      2.000000
  0.000000  0.200000  0.000000      2.000000
  0.200000  0.200000 -0.000000      4.000000
  0.400000  0.200000 -0.000000      4.000000
  0.000000  0.400000  0.000000      2.000000
  0.200000  0.400000 -0.000000      4.000000
  0.400000  0.400000 -0.000000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.022002  0.000000  0.011624      2.000000
  0.044004  0.000000  0.023248      2.000000
  0.000000  0.042047  0.000000      2.000000
  0.022002  0.042047  0.011624      4.000000
  0.044004  0.042047  0.023248      4.000000
  0.000000  0.084094  0.000000      2.000000
  0.022002  0.084094  0.011624      4.000000
  0.044004  0.084094  0.023248      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=  13937
   dimension x,y,z NGX =    90 NGY =   48 NGZ =  720
   dimension x,y,z NGXF=   180 NGYF=   96 NGZF= 1440
   support grid    NGXF=   180 NGYF=   96 NGZF= 1440
   ions per type =              24  24  24
   NGX,Y,Z   is equivalent  to a cutoff of  16.46, 16.78, 16.43 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  32.92, 33.55, 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.  22.24 11.64178.25*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=  -0.189E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

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

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

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      38.69       261.11
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.723035  1.366339  7.112854  0.522780
  Thomas-Fermi vector in A             =   1.813150
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


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


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


  energy-cutoff  :      900.00
  volume of cell :     2785.85
      direct lattice vectors                 reciprocal lattice vectors
     9.089992317  0.000000000  0.000000000     0.110011094  0.000000000  0.058120757
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   -34.040150776  0.000000000 64.431270914     0.000000000  0.000000000  0.015520414

  length of vectors
     9.089992317  4.756604528 72.870573872     0.124420510  0.210234001  0.015520414


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     2461.18
      direct lattice vectors                 reciprocal lattice vectors
     9.089992317  0.000000000  0.000000000     0.110011094  0.000000000  0.058120757
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   -30.073060509  0.000000000 56.922353887     0.000000000  0.000000000  0.017567791

  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
   0.02200222  0.00000000  0.01162415       0.080
   0.04400444  0.00000000  0.02324830       0.080
   0.00000000  0.04204680  0.00000000       0.080
   0.02200222  0.04204680  0.01162415       0.160
   0.04400444  0.04204680  0.02324830       0.160
   0.00000000  0.08409360  0.00000000       0.080
   0.02200222  0.08409360  0.01162415       0.160
   0.04400444  0.08409360  0.02324830       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  0.66003278
   0.00000000  0.00000000  0.60176203
   0.25000000  0.50000000  0.64546510
   0.00000000  0.00000000  0.48522053
   0.25000000  0.50000000  0.47065284
   0.00000000  0.00000000  0.42694978
   0.25000000  0.50000000  0.52892359
   0.75000000  0.50000000  0.44151747
   0.50000000  0.00000000  0.39781441
   0.50000000  0.00000000  0.51435591
   0.50000000  0.00000000  0.45608516
   0.25000000  0.50000000  0.41238209
   0.75000000  0.50000000  0.55805897
   0.50000000  0.00000000  0.63089741
   0.25000000  0.50000000  0.35411134
   0.25000000  0.50000000  0.58719435
   0.00000000  0.00000000  0.54349128
   0.50000000  0.00000000  0.57262666
   0.50000000  0.00000000  0.68916816
   0.00000000  0.00000000  0.36867903
   0.75000000  0.50000000  0.49978822
   0.75000000  0.50000000  0.38324672
   0.75000000  0.50000000  0.61632972
   0.75000000  0.50000000  0.67460047
   0.25000000  0.50000000  0.54391484
   0.50000000  0.00000000  0.58761791
   0.75000000  0.50000000  0.57305022
   0.75000000  0.50000000  0.51477947
   0.00000000  0.00000000  0.55848253
   0.50000000  0.00000000  0.52934716
   0.75000000  0.50000000  0.63132097
   0.00000000  0.00000000  0.50021178
   0.00000000  0.00000000  0.44194103
   0.25000000  0.50000000  0.48564409
   0.00000000  0.00000000  0.67502403
   0.25000000  0.50000000  0.36910259
   0.25000000  0.50000000  0.60218559
   0.00000000  0.00000000  0.61675328
   0.25000000  0.50000000  0.66045634
   0.75000000  0.50000000  0.45650872
   0.50000000  0.00000000  0.41280565
   0.75000000  0.50000000  0.68959172
   0.50000000  0.00000000  0.47107641
   0.25000000  0.50000000  0.42737334
   0.00000000  0.00000000  0.38367028
   0.75000000  0.50000000  0.39823797
   0.50000000  0.00000000  0.70415941
   0.50000000  0.00000000  0.64588866
   0.25000000  0.50000000  0.62954752
   0.50000000  0.00000000  0.61497983
   0.75000000  0.50000000  0.60041215
   0.00000000  0.00000000  0.64411521
   0.25000000  0.50000000  0.57127677
   0.75000000  0.50000000  0.48387065
   0.75000000  0.50000000  0.54214140
   0.00000000  0.00000000  0.35276146
   0.25000000  0.50000000  0.33819377
   0.50000000  0.00000000  0.38189683
   0.75000000  0.50000000  0.36732914
   0.00000000  0.00000000  0.41103221
   0.25000000  0.50000000  0.39646452
   0.50000000  0.00000000  0.44016758
   0.75000000  0.50000000  0.42559990
   0.00000000  0.00000000  0.46930296
   0.25000000  0.50000000  0.45473527
   0.50000000  0.00000000  0.49843833
   0.50000000  0.00000000  0.67325058
   0.00000000  0.00000000  0.52757371
   0.25000000  0.50000000  0.51300602
   0.50000000  0.00000000  0.55670908
   0.00000000  0.00000000  0.58584446
   0.75000000  0.50000000  0.65868290
 
 position of ions in cartesian coordinates  (Angst):
 -22.46761546  0.00000000 42.52675108
 -20.48407033  0.00000000 38.77229257
 -19.69923110  2.37830226 41.58813645
 -16.51698006  0.00000000 31.26337554
 -13.74859570  2.37830226 30.32476091
 -14.53343493  0.00000000 27.50891703
 -15.73214083  2.37830226 34.07921943
  -8.21182698  2.37830226 28.44753166
  -8.99666620  0.00000000 25.63168777
 -12.96375647  0.00000000 33.14060480
 -10.98021134  0.00000000 29.38614628
 -11.76505057  2.37830226 26.57030240
 -12.17891724  2.37830226 35.95644868
 -16.93084674  0.00000000 40.64952182
  -9.78150543  2.37830226 22.81584389
 -17.71568597  2.37830226 37.83367794
 -18.50052520  0.00000000 35.01783405
 -14.94730161  0.00000000 36.89506331
 -18.91439187  0.00000000 44.40398034
 -12.54988980  0.00000000 23.75445851
 -10.19537211  2.37830226 32.20199017
  -6.22828184  2.37830226 24.69307314
 -14.16246238  2.37830226 39.71090720
 -16.14600751  2.37830226 43.46536571
 -16.24244520  2.37830226 35.04512463
 -15.45760597  0.00000000 37.86096852
 -12.68922161  2.37830226 36.92235389
 -10.70567647  2.37830226 33.16789537
 -19.01082956  0.00000000 35.98373926
 -13.47406084  0.00000000 34.10651000
 -14.67276674  2.37830226 40.67681240
 -17.02728443  0.00000000 32.22928074
 -15.04373930  0.00000000 28.47482223
 -14.25890007  2.37830226 31.29066612
 -22.97791983  0.00000000 43.49265629
 -10.29180980  2.37830226 23.78174909
 -18.22599033  2.37830226 38.79958314
 -20.99437470  0.00000000 39.73819777
 -20.20953547  2.37830226 42.55404166
  -8.72213134  2.37830226 29.41343686
  -9.50697057  0.00000000 26.59759297
 -16.65631188  2.37830226 44.43127091
 -11.49051570  0.00000000 30.35205149
 -12.27535493  2.37830226 27.53620760
 -13.06019416  0.00000000 24.72036372
  -6.73858621  2.37830226 25.65897835
 -19.42469624  0.00000000 45.36988554
 -17.44115110  0.00000000 41.61542703
 -19.15739449  2.37830226 40.56254694
 -16.38901013  0.00000000 39.62393231
 -13.62062576  2.37830226 38.68531768
 -21.92577885  0.00000000 41.50116157
 -17.17384936  2.37830226 36.80808843
  -9.65353550  2.37830226 31.17640066
 -11.63708063  2.37830226 34.93085917
 -12.00805318  0.00000000 22.72886900
  -9.23966882  2.37830226 21.79025437
  -8.45482959  0.00000000 24.60609826
  -5.68644523  2.37830226 23.66748363
 -13.99159832  0.00000000 26.48332751
 -11.22321395  2.37830226 25.54471289
 -10.43837472  0.00000000 28.36055677
  -7.66999036  2.37830226 27.42194214
 -15.97514345  0.00000000 30.23778603
 -13.20675909  2.37830226 29.29917140
 -12.42191986  0.00000000 32.11501529
 -18.37255526  0.00000000 43.37839083
 -17.95868858  0.00000000 33.99224454
 -15.19030422  2.37830226 33.05362991
 -14.40546499  0.00000000 35.86947380
 -19.94223372  0.00000000 37.74670306
 -15.60417090  2.37830226 42.43977620
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  170937
 k-point   2 :   0.2000 0.0000-0.0000  plane waves:  170902
 k-point   3 :   0.4000 0.0000-0.0000  plane waves:  170973
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:  170827
 k-point   5 :   0.2000 0.2000-0.0000  plane waves:  170827
 k-point   6 :   0.4000 0.2000-0.0000  plane waves:  170867
 k-point   7 :   0.0000 0.4000 0.0000  plane waves:  170730
 k-point   8 :   0.2000 0.4000-0.0000  plane waves:  170672
 k-point   9 :   0.4000 0.4000-0.0000  plane waves:  170645

 maximum and minimum number of plane-waves per node :     42829    42651

 maximum number of plane-waves:    170973
 maximum index in each direction: 
   IXMAX=   22   IYMAX=   11   IZMAX=  178
   IXMIN=  -22   IYMIN=  -12   IZMIN= -178


 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   616493. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     123125. kBytes
   fftplans  :      78234. kBytes
   grid      :     138091. kBytes
   one-center:         55. kBytes
   wavefun   :     246988. kBytes
 
     INWAV:  cpu time     11.6927: real time     11.7637
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 45   NGY = 23   NGZ =357
  (NGX  =180   NGY  = 96   NGZ  =***)
  gives a total of 369495 points

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


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


 Maximum index for augmentation-charges         1223 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.126
 Maximum number of real-space cells 4x 7x 1
 Maximum number of reciprocal cells 2x 1x12

    FEWALD:  cpu time      0.0676: real time      0.0678


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




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


    POTLOK:  cpu time      1.3533: real time      1.3616
    SETDIJ:  cpu time      0.0311: real time      0.0313
     EDDAV:  cpu time    125.5279: real time    126.6472
       DOS:  cpu time      0.0052: real time      0.0054
    CHARGE:  cpu time      4.4516: real time      4.4850
    MIXING:  cpu time      0.0698: real time      0.0702
    --------------------------------------------
      LOOP:  cpu time    131.4390: real time    132.6007

 eigenvalue-minimisations  :  3528
 total energy-change (2. order) : 0.2778203E+03  (-0.9368142E+03)
 number of electron     240.0000002 magnetization 
 augmentation part        4.7323964 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.001263      0.000000      0.002390 electrons x Angstroem
 Tr[quadrupol]     -2484.395686

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.046610 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10484E+02    rms(broyden)= 0.10484E+02
  rms(prec ) = 0.10919E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.00688901
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275164.69445700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       812.00593530
  PAW double counting   =      7574.13133027    -7616.59375470
  entropy T*S    EENTRO =        -0.00247265
  eigenvalues    EBANDS =     -2795.10301864
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       277.82031088 eV

  energy without entropy =      277.82278353  energy(sigma->0) =      277.82154721


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




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


    POTLOK:  cpu time      1.1537: real time      1.1617
    SETDIJ:  cpu time      0.0561: real time      0.0562
     EDDAV:  cpu time    160.8997: real time    162.3694
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      4.3834: real time      4.5148
    MIXING:  cpu time      0.0862: real time      0.0867
    --------------------------------------------
      LOOP:  cpu time    166.5802: real time    168.1900

 eigenvalue-minimisations  :  4704
 total energy-change (2. order) :-0.7084133E+03  (-0.9924006E+03)
 number of electron     240.0000002 magnetization 
 augmentation part        7.1026842 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.362328      0.000000      0.685815 electrons x Angstroem
 Tr[quadrupol]     -2436.149896

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.023802 eV
 added-field ion interaction        -13.375350 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53310E+01    rms(broyden)= 0.53309E+01
  rms(prec ) = 0.60484E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7521
  0.7521

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        78.65434743
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -274612.69522335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       793.14844843
  PAW double counting   =     16381.35779715   -16423.85182844
  entropy T*S    EENTRO =        -0.00120783
  eigenvalues    EBANDS =     -4023.27522840
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -430.59303570 eV

  energy without entropy =     -430.59182787  energy(sigma->0) =     -430.59243179


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




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


    POTLOK:  cpu time      1.2933: real time      1.3020
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time    130.9157: real time    132.1285
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3898: real time      4.4217
    MIXING:  cpu time      0.0751: real time      0.0757
    --------------------------------------------
      LOOP:  cpu time    136.6803: real time    137.9343

 eigenvalue-minimisations  :  3672
 total energy-change (2. order) :-0.9558712E+02  (-0.2724892E+03)
 number of electron     240.0000002 magnetization 
 augmentation part        8.1695516 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.355317      0.000000     -0.672545 electrons x Angstroem
 Tr[quadrupol]     -2417.372689

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.022890 eV
 added-field ion interaction         13.116548 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49073E+01    rms(broyden)= 0.49073E+01
  rms(prec ) = 0.49675E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6510
  0.6510  0.6510

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       105.14715755
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -274619.34926082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       803.05704929
  PAW double counting   =     18242.64683450   -18287.67951802
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4146.07227629
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -526.18015448 eV

  energy without entropy =     -526.18015448  energy(sigma->0) =     -526.18015448


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




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


    POTLOK:  cpu time      1.1522: real time      1.1593
    SETDIJ:  cpu time      0.0461: real time      0.0463
     EDDAV:  cpu time    125.0492: real time    126.2146
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3874: real time      4.4297
    MIXING:  cpu time      0.0753: real time      0.0756
    --------------------------------------------
      LOOP:  cpu time    130.7107: real time    131.9260

 eigenvalue-minimisations  :  3472
 total energy-change (2. order) : 0.3230300E+01  (-0.4085301E+02)
 number of electron     240.0000002 magnetization 
 augmentation part        8.1786720 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.317894      0.000000     -0.601711 electrons x Angstroem
 Tr[quadrupol]     -2420.453522

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.018322 eV
 added-field ion interaction         11.735066 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36778E+01    rms(broyden)= 0.36778E+01
  rms(prec ) = 0.37185E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7329
  0.6852  0.7568  0.7568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       103.77024349
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -274830.52039919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       815.70819771
  PAW double counting   =     18507.20438442   -18553.92113148
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3941.26100860
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -522.94985434 eV

  energy without entropy =     -522.94985434  energy(sigma->0) =     -522.94985434


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




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


    POTLOK:  cpu time      1.1574: real time      1.1643
    SETDIJ:  cpu time      0.0488: real time      0.0490
     EDDAV:  cpu time    134.9240: real time    136.1581
       DOS:  cpu time      0.0005: real time      0.0006
    CHARGE:  cpu time      4.3882: real time      4.4208
    MIXING:  cpu time      0.0770: real time      0.0773
    --------------------------------------------
      LOOP:  cpu time    140.5959: real time    141.8701

 eigenvalue-minimisations  :  3800
 total energy-change (2. order) : 0.1906495E+02  (-0.4022636E+01)
 number of electron     240.0000001 magnetization 
 augmentation part        7.8495752 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.276991      0.000000     -0.524289 electrons x Angstroem
 Tr[quadrupol]     -2424.130010

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.013911 eV
 added-field ion interaction         10.225129 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26482E+01    rms(broyden)= 0.26482E+01
  rms(prec ) = 0.26821E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9164
  1.1404  1.1404  0.6925  0.6925

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       102.26471784
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275024.13191700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       826.61064185
  PAW double counting   =     18934.35600007   -18982.45828071
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3736.59592915
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -503.88490779 eV

  energy without entropy =     -503.88490779  energy(sigma->0) =     -503.88490779


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




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


    POTLOK:  cpu time      1.1654: real time      1.1737
    SETDIJ:  cpu time      0.0288: real time      0.0291
     EDDAV:  cpu time    132.3927: real time    133.6182
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.3971: real time      4.4309
    MIXING:  cpu time      0.0732: real time      0.0734
    --------------------------------------------
      LOOP:  cpu time    138.0579: real time    139.3262

 eigenvalue-minimisations  :  3752
 total energy-change (2. order) : 0.1677303E+02  (-0.4191065E+01)
 number of electron     240.0000001 magnetization 
 augmentation part        7.3818885 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.218295      0.000000     -0.413189 electrons x Angstroem
 Tr[quadrupol]     -2431.118815

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.008640 eV
 added-field ion interaction          8.058362 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12769E+01    rms(broyden)= 0.12769E+01
  rms(prec ) = 0.13116E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0031
  1.3127  1.3127  0.8381  0.8381  0.7138

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       100.10322162
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275341.67178884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       844.28751146
  PAW double counting   =     19861.18421639   -19911.20831600
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3415.87658568
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -487.11188175 eV

  energy without entropy =     -487.11188175  energy(sigma->0) =     -487.11188175


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




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


    POTLOK:  cpu time      1.1709: real time      1.1782
    SETDIJ:  cpu time      0.0417: real time      0.0419
     EDDAV:  cpu time    137.1242: real time    138.3380
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.3939: real time      4.4294
    MIXING:  cpu time      0.0782: real time      0.0785
    --------------------------------------------
      LOOP:  cpu time    142.8095: real time    144.0667

 eigenvalue-minimisations  :  3928
 total energy-change (2. order) : 0.3817861E+01  (-0.1670639E+01)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0092062 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.244916      0.000000     -0.463577 electrons x Angstroem
 Tr[quadrupol]     -2436.163006

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.010875 eV
 added-field ion interaction          9.041071 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.77997E+00    rms(broyden)= 0.77997E+00
  rms(prec ) = 0.82173E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1142
  1.5956  1.5956  0.9627  0.9627  0.7843  0.7843

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       101.08369568
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275516.68309681
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.68919313
  PAW double counting   =     20885.57051379   -20936.22113679
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3246.80304904
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -483.29402074 eV

  energy without entropy =     -483.29402074  energy(sigma->0) =     -483.29402074


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




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


    POTLOK:  cpu time      1.1721: real time      1.1794
    SETDIJ:  cpu time      0.0477: real time      0.0479
     EDDAV:  cpu time    134.6206: real time    135.8411
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.3899: real time      4.4279
    MIXING:  cpu time      0.0792: real time      0.0796
    --------------------------------------------
      LOOP:  cpu time    140.3101: real time    141.5765

 eigenvalue-minimisations  :  3792
 total energy-change (2. order) : 0.2970336E+01  (-0.1102377E+01)
 number of electron     240.0000001 magnetization 
 augmentation part        7.1402186 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.378789      0.000000     -0.716973 electrons x Angstroem
 Tr[quadrupol]     -2437.475755

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.026014 eV
 added-field ion interaction         13.983007 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35444E+00    rms(broyden)= 0.35444E+00
  rms(prec ) = 0.42450E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0936
  1.5316  1.5316  1.0623  1.0623  0.8790  0.8790  0.7095

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       106.01049259
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275486.33477028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       851.19175768
  PAW double counting   =     21382.61756090   -21432.47988298
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3277.39870216
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -480.32368495 eV

  energy without entropy =     -480.32368495  energy(sigma->0) =     -480.32368495


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




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


    POTLOK:  cpu time      1.1806: real time      1.1893
    SETDIJ:  cpu time      0.0321: real time      0.0324
     EDDAV:  cpu time    128.6708: real time    129.7870
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.3570: real time      4.3897
    MIXING:  cpu time      0.0755: real time      0.0758
    --------------------------------------------
      LOOP:  cpu time    134.3169: real time    135.4751

 eigenvalue-minimisations  :  3592
 total energy-change (2. order) : 0.1181140E+01  (-0.1421349E+00)
 number of electron     240.0000001 magnetization 
 augmentation part        7.1048470 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.462080      0.000000     -0.874627 electrons x Angstroem
 Tr[quadrupol]     -2439.266029

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.038712 eV
 added-field ion interaction         17.057705 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24899E+00    rms(broyden)= 0.24899E+00
  rms(prec ) = 0.33553E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1419
  1.7723  1.7723  1.1529  1.1529  0.8691  0.8691  0.7733  0.7733

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.07249283
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275531.75590420
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.48203517
  PAW double counting   =     21595.60527050   -21645.58816157
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3236.02813688
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.14254486 eV

  energy without entropy =     -479.14254486  energy(sigma->0) =     -479.14254486


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




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


    POTLOK:  cpu time      1.1734: real time      1.1812
    SETDIJ:  cpu time      0.0303: real time      0.0303
     EDDAV:  cpu time    140.7250: real time    141.9971
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.3896: real time      4.4214
    MIXING:  cpu time      0.0814: real time      0.0817
    --------------------------------------------
      LOOP:  cpu time    146.4004: real time    147.7126

 eigenvalue-minimisations  :  4008
 total energy-change (2. order) : 0.1126919E+01  (-0.7156010E-01)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0595525 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.565508      0.000000     -1.070394 electrons x Angstroem
 Tr[quadrupol]     -2440.734507

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.057982 eV
 added-field ion interaction         20.875734 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15409E+00    rms(broyden)= 0.15409E+00
  rms(prec ) = 0.26324E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1994
  2.1106  2.1106  1.2042  1.2042  0.9149  0.9149  0.8007  0.8007  0.7341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       112.87125244
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275554.38262370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31164094
  PAW double counting   =     21574.34984431   -21624.38284740
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3216.85275221
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -478.01562632 eV

  energy without entropy =     -478.01562632  energy(sigma->0) =     -478.01562632


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




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


    POTLOK:  cpu time      1.1620: real time      1.1694
    SETDIJ:  cpu time      0.0398: real time      0.0399
     EDDAV:  cpu time    136.6857: real time    138.1905
       DOS:  cpu time      0.0037: real time      0.0038
    CHARGE:  cpu time      4.3762: real time      4.4125
    MIXING:  cpu time      0.0794: real time      0.0798
    --------------------------------------------
      LOOP:  cpu time    142.3469: real time    143.8959

 eigenvalue-minimisations  :  3904
 total energy-change (2. order) : 0.1430927E+01  (-0.2036305E-01)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0509784 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.707767      0.000000     -1.339664 electrons x Angstroem
 Tr[quadrupol]     -2442.653866

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.090823 eV
 added-field ion interaction         26.127249 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11102E+00    rms(broyden)= 0.11102E+00
  rms(prec ) = 0.23107E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2129
  2.2746  2.2746  1.2477  1.2477  0.9447  0.9447  0.7874  0.7874  0.8098  0.8098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       118.08992589
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275569.70704560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.49997966
  PAW double counting   =     21591.11197610   -21641.02447548
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3205.62491924
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.58469938 eV

  energy without entropy =     -476.58469938  energy(sigma->0) =     -476.58469938


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




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


    POTLOK:  cpu time      1.1596: real time      1.1680
    SETDIJ:  cpu time      0.0300: real time      0.0301
     EDDAV:  cpu time    130.0492: real time    131.2108
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3850: real time      4.4167
    MIXING:  cpu time      0.0803: real time      0.0806
    --------------------------------------------
      LOOP:  cpu time    135.7046: real time    136.9068

 eigenvalue-minimisations  :  3680
 total energy-change (2. order) : 0.9623423E+00  (-0.1948895E-01)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0429786 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.815355      0.000000     -1.543305 electrons x Angstroem
 Tr[quadrupol]     -2444.174590

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.120533 eV
 added-field ion interaction         30.098838 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10486E+00    rms(broyden)= 0.10486E+00
  rms(prec ) = 0.22101E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2022
  2.3180  2.3180  1.2737  1.2737  1.0412  1.0412  0.8413  0.8413  0.7626  0.7626
  0.7509

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       122.03180431
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275585.36105291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.87295200
  PAW double counting   =     21587.33601075   -21637.24022181
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3193.33170876
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -475.62235713 eV

  energy without entropy =     -475.62235713  energy(sigma->0) =     -475.62235713


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




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


    POTLOK:  cpu time      1.1567: real time      1.1634
    SETDIJ:  cpu time      0.0378: real time      0.0379
     EDDAV:  cpu time    148.8398: real time    150.2144
       DOS:  cpu time      0.0045: real time      0.0045
    CHARGE:  cpu time      4.4576: real time      4.4918
    MIXING:  cpu time      0.0820: real time      0.0825
    --------------------------------------------
      LOOP:  cpu time    154.5784: real time    155.9945

 eigenvalue-minimisations  :  4304
 total energy-change (2. order) : 0.1208356E+01  (-0.2673473E-01)
 number of electron     240.0000000 magnetization 
 augmentation part        6.9572688 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023437      0.000000     -1.937164 electrons x Angstroem
 Tr[quadrupol]     -2447.093460

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.189905 eV
 added-field ion interaction         37.780207 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10668E+01    rms(broyden)= 0.10668E+01
  rms(prec ) = 0.11752E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1021
  2.3176  2.3176  1.2735  1.2735  1.0416  1.0416  0.8414  0.8414  0.7626  0.7626
  0.7505  0.0008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.64380190
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275611.39014156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.33987976
  PAW double counting   =     21582.87963852   -21632.77849628
  entropy T*S    EENTRO =        -0.01646442
  eigenvalues    EBANDS =     -3174.16207794
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.41400072 eV

  energy without entropy =     -474.39753630  energy(sigma->0) =     -474.40576851


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




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


    POTLOK:  cpu time      1.1589: real time      1.1661
    SETDIJ:  cpu time      0.0387: real time      0.0388
     EDDAV:  cpu time    124.7311: real time    125.8275
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.3946: real time      4.4268
    MIXING:  cpu time      0.0832: real time      0.0835
    --------------------------------------------
      LOOP:  cpu time    130.4071: real time    131.5434

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) : 0.2104540E+00  (-0.2607519E+00)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0282045 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.993495      0.000000     -1.880489 electrons x Angstroem
 Tr[quadrupol]     -2446.727390

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.178955 eV
 added-field ion interaction         36.674877 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10891E+00    rms(broyden)= 0.10887E+00
  rms(prec ) = 0.21054E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1009
  2.4450  2.4450  1.2709  1.2709  1.1160  1.1160  0.9650  0.8436  0.8436  0.7475
  0.5926  0.5926  0.0625

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       128.54942183
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275605.83780865
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10615080
  PAW double counting   =     21585.72993284   -21635.61077533
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3178.21032754
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.20354675 eV

  energy without entropy =     -474.20354675  energy(sigma->0) =     -474.20354675


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




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


    POTLOK:  cpu time      1.1546: real time      1.1618
    SETDIJ:  cpu time      0.0365: real time      0.0366
     EDDAV:  cpu time    150.1956: real time    151.5520
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      4.3967: real time      4.4364
    MIXING:  cpu time      0.0871: real time      0.0876
    --------------------------------------------
      LOOP:  cpu time    155.8718: real time    157.2755

 eigenvalue-minimisations  :  4368
 total energy-change (2. order) :-0.1211800E+02  (-0.3145120E-01)
 number of electron     240.0000001 magnetization 
 augmentation part        6.8534838 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.276186      0.000000     -2.415569 electrons x Angstroem
 Tr[quadrupol]     -2450.742492

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.295285 eV
 added-field ion interaction         47.110452 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35325E+01    rms(broyden)= 0.35325E+01
  rms(prec ) = 0.44684E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0223
  2.4456  2.4456  1.2712  1.2712  1.1157  1.1157  0.9650  0.8435  0.8435  0.7476
  0.5926  0.5926  0.0002  0.0625

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       138.86866684
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275634.12928879
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.24963702
  PAW double counting   =     21580.46844823   -21630.28698423
  entropy T*S    EENTRO =        -0.00985874
  eigenvalues    EBANDS =     -3172.55203034
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -486.32155070 eV

  energy without entropy =     -486.31169197  energy(sigma->0) =     -486.31662133


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




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


    POTLOK:  cpu time      1.1530: real time      1.1619
    SETDIJ:  cpu time      0.0339: real time      0.0340
     EDDAV:  cpu time    125.9829: real time    127.1011
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      4.4684: real time      4.5022
    MIXING:  cpu time      0.0904: real time      0.0908
    --------------------------------------------
      LOOP:  cpu time    131.7297: real time    132.8910

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) : 0.6423446E+01  (-0.2876101E+00)
 number of electron     240.0000001 magnetization 
 augmentation part        6.8798681 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.218444      0.000000     -2.306273 electrons x Angstroem
 Tr[quadrupol]     -2449.954999

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.269168 eV
 added-field ion interaction         44.978871 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26925E+01    rms(broyden)= 0.26925E+01
  rms(prec ) = 0.33294E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9568
  2.4495  2.4495  1.2714  1.2714  1.1149  1.1149  0.9698  0.8432  0.8432  0.7456
  0.5931  0.5931  0.0147  0.0147  0.0626

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.76320268
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275625.59895443
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.99376209
  PAW double counting   =     21578.42843364   -21628.24036343
  entropy T*S    EENTRO =        -0.01206907
  eigenvalues    EBANDS =     -3172.30197588
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.89810509 eV

  energy without entropy =     -479.88603601  energy(sigma->0) =     -479.89207055


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




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


    POTLOK:  cpu time      1.1549: real time      1.1617
    SETDIJ:  cpu time      0.0407: real time      0.0408
     EDDAV:  cpu time    131.3729: real time    132.5589
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      4.4768: real time      4.5108
    MIXING:  cpu time      0.0926: real time      0.0930
    --------------------------------------------
      LOOP:  cpu time    137.1390: real time    138.3663

 eigenvalue-minimisations  :  3672
 total energy-change (2. order) :-0.9669288E-01  (-0.3004722E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        6.8718751 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.220815      0.000000     -2.310761 electrons x Angstroem
 Tr[quadrupol]     -2449.989935

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.270217 eV
 added-field ion interaction         45.066407 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27364E+01    rms(broyden)= 0.27364E+01
  rms(prec ) = 0.34006E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9016
  2.4538  2.4538  1.2712  1.2712  1.1167  1.1167  0.9625  0.8446  0.8446  0.7459
  0.5932  0.5932  0.0358  0.0294  0.0294  0.0638

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.84968918
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275625.77403401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.98788913
  PAW double counting   =     21578.31959543   -21628.13020255
  entropy T*S    EENTRO =        -0.01055097
  eigenvalues    EBANDS =     -3172.30704348
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.99479797 eV

  energy without entropy =     -479.98424700  energy(sigma->0) =     -479.98952248


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




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


    POTLOK:  cpu time      1.1558: real time      1.1633
    SETDIJ:  cpu time      0.0641: real time      0.0645
     EDDAV:  cpu time    130.5357: real time    131.7136
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      4.4752: real time      4.5072
    MIXING:  cpu time      0.0954: real time      0.0959
    --------------------------------------------
      LOOP:  cpu time    136.3272: real time    137.5456

 eigenvalue-minimisations  :  3672
 total energy-change (2. order) : 0.1035321E+00  (-0.1460437E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        6.8766622 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.219371      0.000000     -2.308027 electrons x Angstroem
 Tr[quadrupol]     -2449.969841

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.269578 eV
 added-field ion interaction         45.013091 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27078E+01    rms(broyden)= 0.27078E+01
  rms(prec ) = 0.33566E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8549
  2.4494  2.4494  1.2702  1.2702  1.1167  1.1167  0.9661  0.8453  0.8453  0.7451
  0.5900  0.5900  0.0787  0.0551  0.0551  0.0612  0.0282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.79701246
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275625.63009988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.98845423
  PAW double counting   =     21578.46285955   -21628.27331852
  entropy T*S    EENTRO =        -0.01121695
  eigenvalues    EBANDS =     -3172.29481604
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.89126584 eV

  energy without entropy =     -479.88004889  energy(sigma->0) =     -479.88565737


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




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


    POTLOK:  cpu time      1.1535: real time      1.1608
    SETDIJ:  cpu time      0.0411: real time      0.0412
     EDDAV:  cpu time    139.5911: real time    140.8292
       DOS:  cpu time      0.0113: real time      0.0114
    CHARGE:  cpu time      4.6527: real time      4.6981
    MIXING:  cpu time      0.1062: real time      0.1067
    --------------------------------------------
      LOOP:  cpu time    145.5560: real time    146.8474

 eigenvalue-minimisations  :  4000
 total energy-change (2. order) : 0.1390138E+00  (-0.1659349E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        6.8814878 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.217042      0.000000     -2.303619 electrons x Angstroem
 Tr[quadrupol]     -2449.932073

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.268549 eV
 added-field ion interaction         44.927127 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26640E+01    rms(broyden)= 0.26640E+01
  rms(prec ) = 0.32858E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8167
  2.4460  2.4460  1.2679  1.2679  1.1190  1.1190  0.9688  0.8467  0.8467  0.7439
  0.5927  0.5927  0.1280  0.0866  0.0866  0.0385  0.0385  0.0652

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.71207768
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275625.43684947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.99403629
  PAW double counting   =     21579.44562695   -21629.25793291
  entropy T*S    EENTRO =        -0.01243424
  eigenvalues    EBANDS =     -3172.26663567
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.75225208 eV

  energy without entropy =     -479.73981784  energy(sigma->0) =     -479.74603496


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




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


    POTLOK:  cpu time      1.2102: real time      1.2232
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time    138.6895: real time    139.9051
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      4.4571: real time      4.4903
    MIXING:  cpu time      0.0999: real time      0.1003
    --------------------------------------------
      LOOP:  cpu time    144.4636: real time    145.7259

 eigenvalue-minimisations  :  3944
 total energy-change (2. order) : 0.1950679E+00  (-0.6170589E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        6.8878271 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.214272      0.000000     -2.298376 electrons x Angstroem
 Tr[quadrupol]     -2449.901051

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.267328 eV
 added-field ion interaction         44.824868 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26126E+01    rms(broyden)= 0.26126E+01
  rms(prec ) = 0.32014E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7774
  2.4463  2.4463  1.2681  1.2681  1.1187  1.1187  0.9688  0.8466  0.8466  0.7440
  0.5924  0.5924  0.1454  0.0950  0.0950  0.0293  0.0417  0.0417  0.0654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.61103901
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275625.17504146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.98713205
  PAW double counting   =     21579.00075470   -21628.81260953
  entropy T*S    EENTRO =        -0.01217615
  eigenvalues    EBANDS =     -3172.22614207
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.55718415 eV

  energy without entropy =     -479.54500799  energy(sigma->0) =     -479.55109607


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




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


    POTLOK:  cpu time      1.1589: real time      1.1663
    SETDIJ:  cpu time      0.0280: real time      0.0280
     EDDAV:  cpu time    135.1109: real time    136.3062
       DOS:  cpu time      0.0114: real time      0.0114
    CHARGE:  cpu time      4.4668: real time      4.5027
    MIXING:  cpu time      0.1021: real time      0.1027
    --------------------------------------------
      LOOP:  cpu time    140.8780: real time    142.1174

 eigenvalue-minimisations  :  3784
 total energy-change (2. order) : 0.1245070E+00  (-0.3705654E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        6.8939966 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.211412      0.000000     -2.292962 electrons x Angstroem
 Tr[quadrupol]     -2449.845513

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.266070 eV
 added-field ion interaction         44.719285 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25788E+01    rms(broyden)= 0.25788E+01
  rms(prec ) = 0.31399E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7690
  2.4376  2.4376  1.2676  1.2676  1.1197  1.1197  0.9687  0.8505  0.8505  0.7458
  0.5862  0.5862  0.2772  0.2772  0.1678  0.1678  0.1053  0.0342  0.0531  0.0597

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.50671477
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275624.65128282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.97964868
  PAW double counting   =     21579.65755655   -21629.47060298
  entropy T*S    EENTRO =        -0.01090091
  eigenvalues    EBANDS =     -3172.51366972
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.43267711 eV

  energy without entropy =     -479.42177620  energy(sigma->0) =     -479.42722666


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




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


    POTLOK:  cpu time      1.1534: real time      1.1605
    SETDIJ:  cpu time      0.0330: real time      0.0331
     EDDAV:  cpu time    126.4089: real time    127.5565
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      4.4675: real time      4.5038
    MIXING:  cpu time      0.1012: real time      0.1018
    --------------------------------------------
      LOOP:  cpu time    132.1655: real time    133.3572

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) : 0.5547226E-01  (-0.1486237E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        6.8948288 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.211327      0.000000     -2.292803 electrons x Angstroem
 Tr[quadrupol]     -2449.869879

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.266033 eV
 added-field ion interaction         44.716174 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25738E+01    rms(broyden)= 0.25738E+01
  rms(prec ) = 0.31317E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7628
  2.4483  2.4483  1.2750  1.2750  1.1180  1.1180  0.9369  0.8533  0.8533  0.7552
  0.5867  0.5867  0.4378  0.4378  0.2447  0.2447  0.1257  0.1257  0.0343  0.0522
  0.0605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.50364001
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275624.90807267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.97924934
  PAW double counting   =     21579.78306217   -21629.59544836
  entropy T*S    EENTRO =        -0.01065033
  eigenvalues    EBANDS =     -3172.19884432
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.37720485 eV

  energy without entropy =     -479.36655452  energy(sigma->0) =     -479.37187968


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




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


    POTLOK:  cpu time      1.1530: real time      1.1608
    SETDIJ:  cpu time      0.0359: real time      0.0360
     EDDAV:  cpu time    128.9495: real time    130.1439
       DOS:  cpu time      0.0109: real time      0.0110
    CHARGE:  cpu time      4.4615: real time      4.4953
    MIXING:  cpu time      0.1038: real time      0.1045
    --------------------------------------------
      LOOP:  cpu time    134.7146: real time    135.9516

 eigenvalue-minimisations  :  3624
 total energy-change (2. order) : 0.4407335E+00  (-0.5443787E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        6.8936685 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.209671      0.000000     -2.289668 electrons x Angstroem
 Tr[quadrupol]     -2449.950949

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.265306 eV
 added-field ion interaction         44.655025 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25501E+01    rms(broyden)= 0.25501E+01
  rms(prec ) = 0.31084E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7476
  2.4315  2.4315  1.2706  1.2706  1.1232  1.1232  0.9256  0.8577  0.8577  0.7633
  0.5816  0.5816  0.4514  0.3931  0.3931  0.2825  0.2825  0.1397  0.1397  0.0343
  0.0523  0.0605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.44321853
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275625.35716141
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.93891698
  PAW double counting   =     21575.56229795   -21625.36645041
  entropy T*S    EENTRO =        -0.01090221
  eigenvalues    EBANDS =     -3171.21625011
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -478.93647139 eV

  energy without entropy =     -478.92556919  energy(sigma->0) =     -478.93102029


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




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


    POTLOK:  cpu time      1.1557: real time      1.1628
    SETDIJ:  cpu time      0.0327: real time      0.0328
     EDDAV:  cpu time    131.7171: real time    132.8829
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.4648: real time      4.4987
    MIXING:  cpu time      0.1068: real time      0.1075
    --------------------------------------------
      LOOP:  cpu time    137.4780: real time    138.6857

 eigenvalue-minimisations  :  3680
 total energy-change (2. order) : 0.9569883E+00  (-0.5318332E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        6.8975209 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.206700      0.000000     -2.284045 electrons x Angstroem
 Tr[quadrupol]     -2450.136828

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.264005 eV
 added-field ion interaction         44.545373 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24424E+01    rms(broyden)= 0.24424E+01
  rms(prec ) = 0.29783E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7329
  2.4317  2.4317  1.2706  1.2706  1.1220  1.1220  0.9219  0.8579  0.8579  0.7669
  0.5791  0.5791  0.4539  0.4539  0.3509  0.3509  0.2993  0.2993  0.1448  0.1448
  0.0343  0.0523  0.0605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.33486774
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275625.81754894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.82519222
  PAW double counting   =     21563.17244540   -21612.94993572
  entropy T*S    EENTRO =        -0.01385287
  eigenvalues    EBANDS =     -3169.60051024
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -477.97948310 eV

  energy without entropy =     -477.96563023  energy(sigma->0) =     -477.97255667


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




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


    POTLOK:  cpu time      1.1571: real time      1.1644
    SETDIJ:  cpu time      0.0308: real time      0.0309
     EDDAV:  cpu time    122.9283: real time    124.0577
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      4.4781: real time      4.5109
    MIXING:  cpu time      0.1099: real time      0.1105
    --------------------------------------------
      LOOP:  cpu time    128.7054: real time    129.8756

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) : 0.4082024E+00  (-0.7066177E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9049563 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.199463      0.000000     -2.270345 electrons x Angstroem
 Tr[quadrupol]     -2450.000317

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.260847 eV
 added-field ion interaction         44.278186 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23207E+01    rms(broyden)= 0.23207E+01
  rms(prec ) = 0.27843E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7048
  2.4291  2.4291  1.2683  1.2683  1.1249  1.1249  0.9230  0.8591  0.8591  0.7671
  0.5803  0.5803  0.4058  0.4058  0.3854  0.3854  0.3080  0.3080  0.1436  0.1436
  0.0343  0.0690  0.0604  0.0523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.07083872
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275624.30871254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.79396151
  PAW double counting   =     21562.59940702   -21612.37809396
  entropy T*S    EENTRO =        -0.01248527
  eigenvalues    EBANDS =     -3170.40605550
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -477.57128073 eV

  energy without entropy =     -477.55879546  energy(sigma->0) =     -477.56503809


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




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


    POTLOK:  cpu time      1.1552: real time      1.1628
    SETDIJ:  cpu time      0.0319: real time      0.0320
     EDDAV:  cpu time    134.1995: real time    135.3812
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      4.4122: real time      4.4452
    MIXING:  cpu time      0.1178: real time      0.1187
    --------------------------------------------
      LOOP:  cpu time    139.9178: real time    141.1411

 eigenvalue-minimisations  :  3784
 total energy-change (2. order) : 0.1546749E+01  (-0.6853765E-01)
 number of electron     240.0000000 magnetization 
 augmentation part        6.9162505 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.174869      0.000000     -2.223794 electrons x Angstroem
 Tr[quadrupol]     -2449.888570

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.250260 eV
 added-field ion interaction         43.370297 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14212E+01    rms(broyden)= 0.14212E+01
  rms(prec ) = 0.16827E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6849
  2.4271  2.4271  1.2714  1.2714  1.1197  1.1197  0.9287  0.8572  0.8572  0.7654
  0.5734  0.5734  0.4820  0.4820  0.3735  0.3735  0.3148  0.3148  0.1443  0.1443
  0.0518  0.1016  0.0343  0.0523  0.0605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       135.17353660
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275623.06478814
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.69053518
  PAW double counting   =     21553.04990070   -21602.81242084
  entropy T*S    EENTRO =        -0.00804733
  eigenvalues    EBANDS =     -3169.12310693
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.02453145 eV

  energy without entropy =     -476.01648412  energy(sigma->0) =     -476.02050779


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




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


    POTLOK:  cpu time      1.1544: real time      1.1622
    SETDIJ:  cpu time      0.0341: real time      0.0342
     EDDAV:  cpu time    131.1032: real time    132.2935
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      4.4621: real time      4.4948
    MIXING:  cpu time      0.1205: real time      0.1211
    --------------------------------------------
      LOOP:  cpu time    136.8756: real time    138.1069

 eigenvalue-minimisations  :  3648
 total energy-change (2. order) : 0.1130439E+01  (-0.3591705E-01)
 number of electron     240.0000000 magnetization 
 augmentation part        6.9266166 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.147833      0.000000     -2.172621 electrons x Angstroem
 Tr[quadrupol]     -2449.680644

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238875 eV
 added-field ion interaction         42.372279 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13221E+01    rms(broyden)= 0.13221E+01
  rms(prec ) = 0.15569E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6804
  2.4241  2.4241  1.2714  1.2714  1.1183  1.1183  0.9226  0.8574  0.8574  0.5976
  0.5976  0.7653  0.5717  0.5717  0.4139  0.4139  0.3317  0.3317  0.0893  0.1549
  0.1549  0.1422  0.1422  0.0343  0.0523  0.0605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.18690351
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275620.71782574
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.59356197
  PAW double counting   =     21550.27702373   -21600.02675123
  entropy T*S    EENTRO =        -0.00214000
  eigenvalues    EBANDS =     -3169.27472417
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.89409264 eV

  energy without entropy =     -474.89195264  energy(sigma->0) =     -474.89302264


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




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


    POTLOK:  cpu time      1.1563: real time      1.1636
    SETDIJ:  cpu time      0.0309: real time      0.0311
     EDDAV:  cpu time    133.3869: real time    134.6725
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.4662: real time      4.4989
    MIXING:  cpu time      0.1222: real time      0.1227
    --------------------------------------------
      LOOP:  cpu time    139.1633: real time    140.4897

 eigenvalue-minimisations  :  3776
 total energy-change (2. order) : 0.7089134E+00  (-0.2335198E-01)
 number of electron     240.0000000 magnetization 
 augmentation part        6.9505165 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.128224      0.000000     -2.135506 electrons x Angstroem
 Tr[quadrupol]     -2449.448892

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.230783 eV
 added-field ion interaction         41.648431 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10989E+01    rms(broyden)= 0.10989E+01
  rms(prec ) = 0.12776E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6888
  2.3808  2.3808  1.2701  1.2701  0.8158  0.8158  1.0959  1.0959  0.9330  0.8544
  0.8544  0.7461  0.6665  0.5026  0.5026  0.4473  0.4473  0.2743  0.2743  0.2193
  0.2193  0.0952  0.1444  0.1444  0.0343  0.0523  0.0605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.47114707
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275618.57528748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.54440034
  PAW double counting   =     21549.72525705   -21599.47866263
  entropy T*S    EENTRO =        -0.00883569
  eigenvalues    EBANDS =     -3169.93305723
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.18517928 eV

  energy without entropy =     -474.17634359  energy(sigma->0) =     -474.18076143


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




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


    POTLOK:  cpu time      1.1574: real time      1.1643
    SETDIJ:  cpu time      0.0324: real time      0.0325
     EDDAV:  cpu time    140.4826: real time    141.7173
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      4.3910: real time      4.4299
    MIXING:  cpu time      0.1214: real time      0.1228
    --------------------------------------------
      LOOP:  cpu time    146.1859: real time    147.4678

 eigenvalue-minimisations  :  4008
 total energy-change (2. order) : 0.3146092E+00  (-0.2270458E+00)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0580703 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.057117      0.000000     -2.000913 electrons x Angstroem
 Tr[quadrupol]     -2448.529191

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202609 eV
 added-field ion interaction         39.023498 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22043E+00    rms(broyden)= 0.22040E+00
  rms(prec ) = 0.28329E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7012
  2.2323  2.2323  0.9615  0.9615  1.1598  1.1598  1.1996  1.1996  0.8589  0.8589
  0.9281  0.8548  0.8548  0.7168  0.7168  0.4404  0.4404  0.3251  0.2914  0.2914
  0.2095  0.2095  0.0955  0.1439  0.1439  0.0343  0.0523  0.0605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.87438886
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275609.93876978
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.39378007
  PAW double counting   =     21561.09393171   -21610.86612304
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3175.49763720
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.87057008 eV

  energy without entropy =     -473.87057008  energy(sigma->0) =     -473.87057008


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




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


    POTLOK:  cpu time      1.1577: real time      1.1667
    SETDIJ:  cpu time      0.0348: real time      0.0350
     EDDAV:  cpu time    126.3485: real time    127.4736
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.3820: real time      4.4180
    MIXING:  cpu time      0.1342: real time      0.1354
    --------------------------------------------
      LOOP:  cpu time    132.0579: real time    133.2294

 eigenvalue-minimisations  :  3528
 total energy-change (2. order) :-0.4390670E+00  (-0.9091699E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0565445 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.011266      0.000000     -1.914127 electrons x Angstroem
 Tr[quadrupol]     -2448.667898

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185415 eV
 added-field ion interaction         37.330908 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26443E+00    rms(broyden)= 0.26443E+00
  rms(prec ) = 0.32119E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7801
  2.4404  2.4404  1.8906  1.8906  1.4043  1.4043  1.0801  1.0801  0.8047  0.8047
  0.8525  0.8525  0.7799  0.7799  0.6120  0.6120  0.4229  0.4229  0.4479  0.3215
  0.3215  0.2139  0.2139  0.0955  0.1440  0.1440  0.0343  0.0523  0.0605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.19899341
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275614.22975281
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.50407049
  PAW double counting   =     21557.70338058   -21607.50579984
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3170.05038824
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.30963711 eV

  energy without entropy =     -474.30963711  energy(sigma->0) =     -474.30963711


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




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


    POTLOK:  cpu time      1.1676: real time      1.1752
    SETDIJ:  cpu time      0.0280: real time      0.0280
     EDDAV:  cpu time    131.4757: real time    132.6456
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      4.3979: real time      4.4305
    MIXING:  cpu time      0.1368: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time    137.2074: real time    138.4181

 eigenvalue-minimisations  :  3704
 total energy-change (2. order) :-0.9366173E+00  (-0.3105409E-01)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0688486 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.924738      0.000000     -1.750347 electrons x Angstroem
 Tr[quadrupol]     -2448.827813

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.155043 eV
 added-field ion interaction         34.136737 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38622E+00    rms(broyden)= 0.38622E+00
  rms(prec ) = 0.43124E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7578
  2.4667  2.4667  1.9034  1.9034  1.3955  1.3955  1.0798  1.0798  0.8039  0.8039
  0.8539  0.8539  0.7811  0.7811  0.6080  0.6080  0.4230  0.4230  0.4524  0.3218
  0.3218  0.2140  0.2140  0.0955  0.1440  0.1440  0.0343  0.0605  0.0491  0.0523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.03519373
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275615.45922747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.30851792
  PAW double counting   =     21555.56554987   -21605.35907355
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3166.40707423
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -475.24625443 eV

  energy without entropy =     -475.24625443  energy(sigma->0) =     -475.24625443


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




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


    POTLOK:  cpu time      1.1674: real time      1.1745
    SETDIJ:  cpu time      0.0331: real time      0.0333
     EDDAV:  cpu time    123.1914: real time    124.2910
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3792: real time      4.4124
    MIXING:  cpu time      0.1369: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time    128.9086: real time    130.0492

 eigenvalue-minimisations  :  3416
 total energy-change (2. order) :-0.3365156E+00  (-0.1082669E-01)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0687439 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.890163      0.000000     -1.684902 electrons x Angstroem
 Tr[quadrupol]     -2448.775926

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.143665 eV
 added-field ion interaction         32.860371 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41551E+00    rms(broyden)= 0.41551E+00
  rms(prec ) = 0.45915E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7760
  2.5765  2.5765  1.9668  1.9668  1.3626  1.3626  1.0839  1.0839  0.7985  0.7985
  0.8620  0.8620  0.7824  0.7824  0.6281  0.6281  0.5345  0.5345  0.4291  0.4291
  0.4145  0.3166  0.3166  0.2138  0.2138  0.0955  0.1440  0.1440  0.0343  0.0523
  0.0605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.77020527
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275616.05002595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.30625038
  PAW double counting   =     21557.73583617   -21607.54095794
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3164.87393731
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -475.58277007 eV

  energy without entropy =     -475.58277007  energy(sigma->0) =     -475.58277007


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




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


    POTLOK:  cpu time      1.1726: real time      1.1808
    SETDIJ:  cpu time      0.0296: real time      0.0299
     EDDAV:  cpu time    130.9668: real time    132.2142
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.3861: real time      4.4212
    MIXING:  cpu time      0.1400: real time      0.1407
    --------------------------------------------
      LOOP:  cpu time    136.6958: real time    137.9875

 eigenvalue-minimisations  :  3664
 total energy-change (2. order) :-0.1583579E+00  (-0.1371229E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0706317 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.870458      0.000000     -1.647604 electrons x Angstroem
 Tr[quadrupol]     -2448.754624

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.137375 eV
 added-field ion interaction         32.132971 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41726E+00    rms(broyden)= 0.41726E+00
  rms(prec ) = 0.46126E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8463
  3.2547  3.2547  2.0910  2.0910  1.3324  1.3324  1.0936  1.0936  0.7971  0.7971
  1.0476  1.0476  0.8282  0.8282  0.7828  0.7828  0.6249  0.6249  0.5499  0.4266
  0.4266  0.3830  0.3171  0.3171  0.0955  0.2138  0.2138  0.1440  0.1440  0.0343
  0.0523  0.0605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.04909514
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275616.75541868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.32102589
  PAW double counting   =     21558.36938188   -21608.18849473
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3163.60657679
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -475.74112799 eV

  energy without entropy =     -475.74112799  energy(sigma->0) =     -475.74112799


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




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


    POTLOK:  cpu time      1.1729: real time      1.1803
    SETDIJ:  cpu time      0.0315: real time      0.0316
     EDDAV:  cpu time    142.7579: real time    144.0162
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3850: real time      4.4176
    MIXING:  cpu time      0.1437: real time      0.1444
    --------------------------------------------
      LOOP:  cpu time    148.4916: real time    149.7905

 eigenvalue-minimisations  :  4112
 total energy-change (2. order) :-0.4352063E+00  (-0.6291036E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0764880 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.813525      0.000000     -1.539841 electrons x Angstroem
 Tr[quadrupol]     -2448.903166

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119993 eV
 added-field ion interaction         30.031280 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40475E+00    rms(broyden)= 0.40475E+00
  rms(prec ) = 0.45106E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8920
  3.8284  3.8284  1.8890  1.8890  1.3352  1.3352  1.4135  1.4135  0.7974  0.7974
  1.0809  1.0809  0.8284  0.8284  0.8325  0.8325  0.7530  0.6417  0.6417  0.4265
  0.4265  0.5487  0.3965  0.3168  0.3168  0.0955  0.2138  0.2138  0.1440  0.1440
  0.0343  0.0523  0.0605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       121.96478677
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275619.61722994
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31563871
  PAW double counting   =     21562.80414671   -21612.66175724
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3159.05177858
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.17633428 eV

  energy without entropy =     -476.17633428  energy(sigma->0) =     -476.17633428


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




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


    POTLOK:  cpu time      1.1759: real time      1.1828
    SETDIJ:  cpu time      0.0259: real time      0.0260
     EDDAV:  cpu time    128.9712: real time    130.1181
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      4.3923: real time      4.4259
    MIXING:  cpu time      0.1500: real time      0.1509
    --------------------------------------------
      LOOP:  cpu time    134.7162: real time    135.9046

 eigenvalue-minimisations  :  3616
 total energy-change (2. order) : 0.9795814E-01  (-0.6637447E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0755804 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.821428      0.000000     -1.554800 electrons x Angstroem
 Tr[quadrupol]     -2449.501456

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.122335 eV
 added-field ion interaction         30.323022 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39593E+00    rms(broyden)= 0.39593E+00
  rms(prec ) = 0.44298E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8714
  3.7607  3.7607  1.9062  1.9062  1.3591  1.3591  1.4078  1.4078  0.7973  0.7973
  1.0877  1.0877  0.8347  0.8347  0.8118  0.8118  0.7447  0.6478  0.6478  0.4265
  0.4265  0.5292  0.4045  0.3168  0.3168  0.0955  0.2138  0.2138  0.2776  0.1440
  0.1440  0.0343  0.0523  0.0605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       122.25418595
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275624.39298284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.32676147
  PAW double counting   =     21574.85617320   -21624.72755440
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3154.46481882
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.07837614 eV

  energy without entropy =     -476.07837614  energy(sigma->0) =     -476.07837614


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




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


    POTLOK:  cpu time      1.1732: real time      1.1799
    SETDIJ:  cpu time      0.0307: real time      0.0308
     EDDAV:  cpu time    133.8362: real time    135.0096
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.3887: real time      4.4205
    MIXING:  cpu time      0.1603: real time      0.1611
    --------------------------------------------
      LOOP:  cpu time    139.5899: real time    140.8027

 eigenvalue-minimisations  :  3784
 total energy-change (2. order) : 0.1460568E+00  (-0.2833954E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0760851 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.833713      0.000000     -1.578053 electrons x Angstroem
 Tr[quadrupol]     -2449.698664

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126022 eV
 added-field ion interaction         30.776519 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38289E+00    rms(broyden)= 0.38289E+00
  rms(prec ) = 0.43069E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8677
  3.8364  3.8364  1.9207  1.9207  1.3931  1.3931  1.3563  1.3563  0.7972  0.7972
  1.0839  1.0839  0.8267  0.8267  0.8227  0.8227  0.7488  0.6367  0.6367  0.4266
  0.4266  0.5362  0.4473  0.4473  0.3963  0.3169  0.3169  0.0955  0.2138  0.2138
  0.1440  0.1440  0.0343  0.0523  0.0605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       122.70399732
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275625.30732334
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.30859336
  PAW double counting   =     21579.79276233   -21629.66234108
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3153.83786725
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -475.93231936 eV

  energy without entropy =     -475.93231936  energy(sigma->0) =     -475.93231936


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




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


    POTLOK:  cpu time      1.1734: real time      1.1813
    SETDIJ:  cpu time      0.0304: real time      0.0305
     EDDAV:  cpu time    131.5361: real time    132.7024
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3928: real time      4.4246
    MIXING:  cpu time      0.1638: real time      0.1645
    --------------------------------------------
      LOOP:  cpu time    137.2970: real time    138.5038

 eigenvalue-minimisations  :  3712
 total energy-change (2. order) :-0.1347171E+00  (-0.8381265E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0787667 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.814237      0.000000     -1.541189 electrons x Angstroem
 Tr[quadrupol]     -2449.723866

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.120203 eV
 added-field ion interaction         30.057561 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37597E+00    rms(broyden)= 0.37597E+00
  rms(prec ) = 0.42488E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9693
  4.3763  4.3763  2.2999  2.2999  2.0672  2.0672  1.2725  1.2725  0.7971  0.7971
  0.9496  0.9496  1.0079  1.0079  0.8563  0.8563  0.7628  0.7628  0.6541  0.6541
  0.6725  0.6725  0.6233  0.4266  0.4266  0.3931  0.3169  0.3169  0.0955  0.2138
  0.2138  0.1440  0.1440  0.0343  0.0523  0.0605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       121.99085842
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275625.62153732
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.28779424
  PAW double counting   =     21582.00003152   -21631.87456341
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3152.91947918
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.06703643 eV

  energy without entropy =     -476.06703643  energy(sigma->0) =     -476.06703643


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




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


    POTLOK:  cpu time      1.1772: real time      1.1843
    SETDIJ:  cpu time      0.0297: real time      0.0298
     EDDAV:  cpu time    131.2882: real time    132.4356
       DOS:  cpu time      0.0045: real time      0.0045
    CHARGE:  cpu time      4.3810: real time      4.4127
    MIXING:  cpu time      0.1695: real time      0.1707
    --------------------------------------------
      LOOP:  cpu time    137.0501: real time    138.2376

 eigenvalue-minimisations  :  3704
 total energy-change (2. order) :-0.4844218E-01  (-0.5681997E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0835121 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.795253      0.000000     -1.505256 electrons x Angstroem
 Tr[quadrupol]     -2450.733411

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.114663 eV
 added-field ion interaction         29.356778 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35696E+00    rms(broyden)= 0.35696E+00
  rms(prec ) = 0.40827E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9669
  3.8494  3.8494  2.7000  2.7000  2.0942  2.0942  0.7971  0.7971  1.2311  1.2311
  1.2162  1.2162  0.9586  0.9586  0.8053  0.8053  0.8089  0.8089  0.7375  0.7375
  0.6545  0.6545  0.6557  0.5768  0.4266  0.4266  0.3934  0.3169  0.3169  0.0955
  0.2138  0.2138  0.1440  0.1440  0.0343  0.0523  0.0605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       121.29561459
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275633.50217060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.24276760
  PAW double counting   =     21594.98193737   -21644.86752488
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3144.33596198
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.11547860 eV

  energy without entropy =     -476.11547860  energy(sigma->0) =     -476.11547860


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




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


    POTLOK:  cpu time      1.1796: real time      1.1874
    SETDIJ:  cpu time      0.0352: real time      0.0353
     EDDAV:  cpu time    145.6303: real time    146.9659
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.3833: real time      4.4159
    MIXING:  cpu time      0.1663: real time      0.1674
    --------------------------------------------
      LOOP:  cpu time    151.3954: real time    152.7725

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.2226229E+00  (-0.3720258E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0809612 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.816464      0.000000     -1.545405 electrons x Angstroem
 Tr[quadrupol]     -2451.723039

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.120861 eV
 added-field ion interaction         30.139789 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35268E+00    rms(broyden)= 0.35268E+00
  rms(prec ) = 0.40376E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9526
  3.6917  3.6917  2.7040  2.7040  2.2004  2.2004  1.2508  1.2508  1.2449  1.2449
  0.7971  0.7971  0.9620  0.9620  0.8529  0.7879  0.7879  0.7721  0.7054  0.7054
  0.6740  0.6740  0.6750  0.4266  0.4266  0.5169  0.5069  0.3931  0.3169  0.3169
  0.0955  0.2138  0.2138  0.1440  0.1440  0.0343  0.0523  0.0605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       122.07242772
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275641.94559999
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.30136989
  PAW double counting   =     21599.74020938   -21649.63377849
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3136.49734348
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -475.89285567 eV

  energy without entropy =     -475.89285567  energy(sigma->0) =     -475.89285567


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




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


    POTLOK:  cpu time      1.1878: real time      1.1945
    SETDIJ:  cpu time      0.0294: real time      0.0297
     EDDAV:  cpu time    132.9425: real time    134.1094
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      4.3771: real time      4.4096
    MIXING:  cpu time      0.1754: real time      0.1764
    --------------------------------------------
      LOOP:  cpu time    138.7139: real time    139.9213

 eigenvalue-minimisations  :  3744
 total energy-change (2. order) : 0.8212716E-01  (-0.2423717E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0804270 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.824390      0.000000     -1.560408 electrons x Angstroem
 Tr[quadrupol]     -2452.202775

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.123219 eV
 added-field ion interaction         30.432385 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35296E+00    rms(broyden)= 0.35296E+00
  rms(prec ) = 0.40350E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9613
  3.2890  3.2890  3.1048  3.1048  2.3748  2.3748  1.2764  1.2764  0.7971  0.7971
  1.1726  1.1726  0.9847  0.9847  0.8655  0.8199  0.8199  0.6981  0.6981  0.7899
  0.7090  0.7090  0.6698  0.6698  0.4266  0.4266  0.6327  0.5734  0.3934  0.3169
  0.3169  0.0955  0.2138  0.2138  0.1440  0.1440  0.0343  0.0523  0.0605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       122.36266580
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275646.21152833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.33039499
  PAW double counting   =     21598.37687458   -21648.27202746
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3132.46696738
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -475.81072851 eV

  energy without entropy =     -475.81072851  energy(sigma->0) =     -475.81072851


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




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


    POTLOK:  cpu time      1.1810: real time      1.1881
    SETDIJ:  cpu time      0.0251: real time      0.0252
     EDDAV:  cpu time    135.8002: real time    137.0652
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      4.3917: real time      4.4260
    MIXING:  cpu time      0.1833: real time      0.1842
    --------------------------------------------
      LOOP:  cpu time    141.5824: real time    142.8899

 eigenvalue-minimisations  :  3856
 total energy-change (2. order) : 0.8176140E-01  (-0.6262042E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0811775 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.831210      0.000000     -1.573315 electrons x Angstroem
 Tr[quadrupol]     -2452.959416

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125266 eV
 added-field ion interaction         30.684123 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35619E+00    rms(broyden)= 0.35619E+00
  rms(prec ) = 0.40604E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0069
  3.2760  3.2760  3.3845  3.3845  2.6865  2.6865  1.3901  1.3901  0.7971  0.7971
  1.1834  1.1834  1.1150  0.8859  0.8859  0.9779  0.9779  0.7545  0.7545  0.7816
  0.7816  0.8054  0.6918  0.6918  0.6600  0.6600  0.4266  0.4266  0.5785  0.3933
  0.3169  0.3169  0.0955  0.2138  0.2138  0.1440  0.1440  0.0343  0.0523  0.0605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       122.61235592
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275652.49946304
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.34003130
  PAW double counting   =     21597.67387714   -21647.56680814
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3126.35881959
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -475.72896712 eV

  energy without entropy =     -475.72896712  energy(sigma->0) =     -475.72896712


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




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


    POTLOK:  cpu time      1.1875: real time      1.1947
    SETDIJ:  cpu time      0.0361: real time      0.0363
     EDDAV:  cpu time    139.0018: real time    140.2391
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.3916: real time      4.4242
    MIXING:  cpu time      0.1851: real time      0.1861
    --------------------------------------------
      LOOP:  cpu time    144.8030: real time    146.0812

 eigenvalue-minimisations  :  3960
 total energy-change (2. order) : 0.1088223E+00  (-0.1875391E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0809146 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.839454      0.000000     -1.588921 electrons x Angstroem
 Tr[quadrupol]     -2454.417771

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.127764 eV
 added-field ion interaction         30.988478 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36487E+00    rms(broyden)= 0.36487E+00
  rms(prec ) = 0.41332E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0477
  4.7750  3.4701  3.4701  2.9655  2.6657  2.6657  1.5328  1.5328  0.7971  0.7971
  1.2483  1.2483  0.9969  0.9969  1.0481  1.0338  1.0338  0.7262  0.7262  0.7953
  0.7953  0.7786  0.7197  0.7197  0.6895  0.6895  0.4266  0.4266  0.5992  0.5992
  0.3934  0.3169  0.3169  0.0955  0.2138  0.2138  0.1440  0.1440  0.0343  0.0523
  0.0605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       122.91421406
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275664.80563941
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.37191137
  PAW double counting   =     21597.36089433   -21647.25403054
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3114.27735392
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -475.62014481 eV

  energy without entropy =     -475.62014481  energy(sigma->0) =     -475.62014481


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




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


    POTLOK:  cpu time      1.1884: real time      1.1955
    SETDIJ:  cpu time      0.0316: real time      0.0317
     EDDAV:  cpu time    133.6740: real time    134.8814
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      4.3966: real time      4.4326
    MIXING:  cpu time      0.1879: real time      0.1891
    --------------------------------------------
      LOOP:  cpu time    139.4794: real time    140.7314

 eigenvalue-minimisations  :  3760
 total energy-change (2. order) : 0.1071502E+00  (-0.2475381E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0816263 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.847826      0.000000     -1.604767 electrons x Angstroem
 Tr[quadrupol]     -2455.574848

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.130325 eV
 added-field ion interaction         31.297526 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37264E+00    rms(broyden)= 0.37264E+00
  rms(prec ) = 0.41972E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0381
  4.5894  3.5367  3.5367  3.4934  2.4427  2.4427  1.6166  1.6166  0.7971  0.7971
  1.2528  1.2528  1.1649  1.1649  1.0131  1.0131  0.7220  0.7220  0.8754  0.7991
  0.7911  0.7911  0.6917  0.6917  0.6937  0.6937  0.4266  0.4266  0.5937  0.5937
  0.3169  0.3169  0.3934  0.0955  0.3738  0.2138  0.2138  0.1440  0.1440  0.0343
  0.0523  0.0605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.22070053
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275673.86382283
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.37189143
  PAW double counting   =     21597.24680111   -21647.13740124
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3105.42102294
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -475.51299463 eV

  energy without entropy =     -475.51299463  energy(sigma->0) =     -475.51299463


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




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


    POTLOK:  cpu time      1.1851: real time      1.1935
    SETDIJ:  cpu time      0.0360: real time      0.0361
     EDDAV:  cpu time    136.6226: real time    137.8607
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.3815: real time      4.4136
    MIXING:  cpu time      0.1935: real time      0.1951
    --------------------------------------------
      LOOP:  cpu time    142.4193: real time    143.6996

 eigenvalue-minimisations  :  3904
 total energy-change (2. order) : 0.6151218E-01  (-0.1099610E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0818694 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.849300      0.000000     -1.607558 electrons x Angstroem
 Tr[quadrupol]     -2456.266574

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.130778 eV
 added-field ion interaction         31.351941 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37034E+00    rms(broyden)= 0.37034E+00
  rms(prec ) = 0.41739E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0495
  4.2857  4.2857  3.6465  3.6465  2.2583  2.2583  1.7212  1.7212  0.7971  0.7971
  1.3010  1.3010  1.1607  1.1607  1.0062  1.0062  0.6603  0.6603  0.7262  0.7262
  0.7956  0.7956  0.7502  0.7502  0.7499  0.7499  0.6812  0.6812  0.4266  0.4266
  0.6223  0.5883  0.3934  0.3169  0.3169  0.0955  0.2138  0.2138  0.1440  0.1440
  0.0343  0.0523  0.0605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.27466272
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275679.08315433
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.37213536
  PAW double counting   =     21598.98035886   -21648.87503352
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3100.19031085
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -475.45148246 eV

  energy without entropy =     -475.45148246  energy(sigma->0) =     -475.45148246


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




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


    POTLOK:  cpu time      1.1867: real time      1.1937
    SETDIJ:  cpu time      0.0275: real time      0.0276
     EDDAV:  cpu time    135.2238: real time    136.4520
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.3771: real time      4.4103
    MIXING:  cpu time      0.2051: real time      0.2065
    --------------------------------------------
      LOOP:  cpu time    141.0207: real time    142.2906

 eigenvalue-minimisations  :  3816
 total energy-change (2. order) : 0.7287457E-01  (-0.4115154E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0820234 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.854026      0.000000     -1.616502 electrons x Angstroem
 Tr[quadrupol]     -2456.868116

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.132238 eV
 added-field ion interaction         31.526378 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36914E+00    rms(broyden)= 0.36914E+00
  rms(prec ) = 0.41606E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1404
  5.4404  5.4404  3.9962  3.9962  2.2349  2.2349  1.9646  1.9646  0.7971  0.7971
  1.2970  1.2970  1.2281  1.2281  0.9815  0.9815  1.0362  1.0362  0.4266  0.4266
  0.7356  0.7356  0.7458  0.7458  0.7931  0.7931  0.8094  0.8094  0.6745  0.6745
  0.6479  0.6479  0.5754  0.3934  0.3169  0.3169  0.0955  0.2138  0.2138  0.1440
  0.1440  0.0343  0.0523  0.0605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.44764025
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275683.25870208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.35386514
  PAW double counting   =     21599.96197970   -21649.85613616
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3096.09711403
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -475.37860789 eV

  energy without entropy =     -475.37860789  energy(sigma->0) =     -475.37860789


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




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


    POTLOK:  cpu time      1.1849: real time      1.1929
    SETDIJ:  cpu time      0.0372: real time      0.0374
     EDDAV:  cpu time    147.6725: real time    148.9769
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      4.3726: real time      4.4061
    MIXING:  cpu time      0.1895: real time      0.1907
    --------------------------------------------
      LOOP:  cpu time    153.4580: real time    154.8054

 eigenvalue-minimisations  :  4280
 total energy-change (2. order) : 0.1454784E+00  (-0.1926843E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0819591 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.862197      0.000000     -1.631968 electrons x Angstroem
 Tr[quadrupol]     -2458.581407

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.134780 eV
 added-field ion interaction         31.828021 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36946E+00    rms(broyden)= 0.36946E+00
  rms(prec ) = 0.41580E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1805
  5.8763  5.8763  3.7798  3.7798  2.3149  2.3149  2.2795  1.8897  0.8261  0.8261
  1.4646  1.4646  1.3283  0.3886  0.3886  0.9380  0.9380  0.7017  0.7017  0.8019
  0.8019  0.0980  0.8267  0.8267  0.7103  0.7103  0.6298  0.6298  0.6604  0.3234
  0.3234  0.5312  0.4157  0.2133  0.2133  0.1428  0.1428  0.0330  0.0482  0.0605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.74674000
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275695.90024351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.34809904
  PAW double counting   =     21601.66519615   -21651.56385122
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3083.59892921
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -475.23312944 eV

  energy without entropy =     -475.23312944  energy(sigma->0) =     -475.23312944


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




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


    POTLOK:  cpu time      1.1858: real time      1.1936
    SETDIJ:  cpu time      0.0359: real time      0.0360
     EDDAV:  cpu time    138.1523: real time    139.4051
       DOS:  cpu time      0.0061: real time      0.0061
    CHARGE:  cpu time      4.3801: real time      4.4260
    MIXING:  cpu time      0.1851: real time      0.1863
    --------------------------------------------
      LOOP:  cpu time    143.9452: real time    145.2532

 eigenvalue-minimisations  :  3920
 total energy-change (2. order) : 0.1595313E+00  (-0.2654136E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0795331 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.876307      0.000000     -1.658676 electrons x Angstroem
 Tr[quadrupol]     -2459.865450

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.139228 eV
 added-field ion interaction         32.348900 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37069E+00    rms(broyden)= 0.37069E+00
  rms(prec ) = 0.41620E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1547
  5.9035  5.9035  3.7442  3.7442  2.3276  2.3276  2.2773  1.8986  1.4664  1.4664
  0.7965  0.7965  1.3227  0.9332  0.9332  0.4254  0.4254  0.6985  0.6985  0.8063
  0.8063  0.8343  0.8343  0.7113  0.7113  0.6664  0.6234  0.6234  0.1054  0.5349
  0.4152  0.2942  0.2942  0.2353  0.2353  0.1488  0.1488  0.0349  0.0654  0.0654
  0.0569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.26317229
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275705.88805203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.39637491
  PAW double counting   =     21605.05287869   -21654.95416682
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3074.01366450
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -475.07359817 eV

  energy without entropy =     -475.07359817  energy(sigma->0) =     -475.07359817


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




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


    POTLOK:  cpu time      1.1876: real time      1.1946
    SETDIJ:  cpu time      0.0373: real time      0.0374
     EDDAV:  cpu time    121.1617: real time    122.2205
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.3899: real time      4.4244
    MIXING:  cpu time      0.1938: real time      0.1947
    --------------------------------------------
      LOOP:  cpu time    126.9710: real time    128.0725

 eigenvalue-minimisations  :  3352
 total energy-change (2. order) : 0.9480239E-02  (-0.8258511E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0802872 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.877046      0.000000     -1.660074 electrons x Angstroem
 Tr[quadrupol]     -2460.122915

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.139463 eV
 added-field ion interaction         32.376171 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37235E+00    rms(broyden)= 0.37235E+00
  rms(prec ) = 0.41761E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1331
  5.9195  5.9195  3.7572  3.7572  2.3296  2.3296  2.2778  1.8999  1.4663  1.4663
  0.8317  0.8317  1.3149  0.9203  0.9203  0.6969  0.6969  0.8147  0.8147  0.8446
  0.8446  0.4354  0.4354  0.7062  0.7062  0.6325  0.6325  0.6700  0.5471  0.2712
  0.2712  0.1131  0.1131  0.0498  0.4104  0.2537  0.2537  0.1498  0.1498  0.0305
  0.0448  0.0601

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.29020763
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275707.63825146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.38834976
  PAW double counting   =     21603.91698706   -21653.81700738
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3072.27426283
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -475.06411793 eV

  energy without entropy =     -475.06411793  energy(sigma->0) =     -475.06411793


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




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


    POTLOK:  cpu time      1.1831: real time      1.1935
    SETDIJ:  cpu time      0.0327: real time      0.0327
     EDDAV:  cpu time    137.1401: real time    138.3319
       DOS:  cpu time      0.0066: real time      0.0066
    CHARGE:  cpu time      4.3860: real time      4.4179
    MIXING:  cpu time      0.1932: real time      0.1943
    --------------------------------------------
      LOOP:  cpu time    142.9416: real time    144.1769

 eigenvalue-minimisations  :  3856
 total energy-change (2. order) : 0.2042935E-03  (-0.2937411E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0800446 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.877078      0.000000     -1.660136 electrons x Angstroem
 Tr[quadrupol]     -2460.120142

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.139473 eV
 added-field ion interaction         32.377370 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37264E+00    rms(broyden)= 0.37264E+00
  rms(prec ) = 0.41788E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1152
  5.8771  5.8771  3.7758  3.7758  2.3290  2.3290  2.2840  1.9108  1.4701  1.4701
  0.8465  0.8465  1.3144  0.9284  0.9284  0.6995  0.6995  0.8119  0.8119  0.4373
  0.4373  0.8369  0.8369  0.7093  0.7093  0.6269  0.6269  0.6705  0.2162  0.2162
  0.5356  0.0771  0.4156  0.2727  0.2727  0.2488  0.2488  0.1539  0.1383  0.1383
  0.0604  0.0482  0.0329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.29139637
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275707.62086035
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.38854361
  PAW double counting   =     21603.93047090   -21653.83049808
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3072.29282538
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -475.06391364 eV

  energy without entropy =     -475.06391364  energy(sigma->0) =     -475.06391364


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




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


    POTLOK:  cpu time      1.1850: real time      1.1926
    SETDIJ:  cpu time      0.0340: real time      0.0341
     EDDAV:  cpu time    152.0560: real time    153.4136
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.3804: real time      4.4133
    MIXING:  cpu time      0.2037: real time      0.2054
    --------------------------------------------
      LOOP:  cpu time    157.8598: real time    159.2598

 eigenvalue-minimisations  :  4448
 total energy-change (2. order) : 0.1037799E-01  (-0.1020446E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0796990 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.878357      0.000000     -1.662556 electrons x Angstroem
 Tr[quadrupol]     -2460.176166

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.139880 eV
 added-field ion interaction         32.424574 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37303E+00    rms(broyden)= 0.37303E+00
  rms(prec ) = 0.41817E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0997
  5.9112  5.9112  3.7599  3.7599  2.3255  2.3255  2.2822  1.9112  1.4697  1.4697
  0.8517  0.8517  1.3136  0.3145  0.9334  0.9334  0.8151  0.8151  0.6855  0.6855
  0.8310  0.8310  0.4102  0.4102  0.7014  0.7014  0.6216  0.6216  0.6706  0.2660
  0.2660  0.4782  0.4782  0.2783  0.2783  0.0230  0.0377  0.0631  0.0631  0.1991
  0.1991  0.2808  0.1433  0.2067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.33819412
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275708.05862877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.39199083
  PAW double counting   =     21603.76001414   -21653.66023124
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3071.89473401
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -475.05353565 eV

  energy without entropy =     -475.05353565  energy(sigma->0) =     -475.05353565


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




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


    POTLOK:  cpu time      1.1778: real time      1.1948
    SETDIJ:  cpu time      0.0320: real time      0.0321
     EDDAV:  cpu time    127.9895: real time    129.1848
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.3879: real time      4.4208
    MIXING:  cpu time      0.1908: real time      0.1919
    --------------------------------------------
      LOOP:  cpu time    133.7786: real time    135.0250

 eigenvalue-minimisations  :  3576
 total energy-change (2. order) : 0.2870532E-02  (-0.4308566E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0796321 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.878969      0.000000     -1.663715 electrons x Angstroem
 Tr[quadrupol]     -2460.182018

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.140075 eV
 added-field ion interaction         32.447177 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37352E+00    rms(broyden)= 0.37352E+00
  rms(prec ) = 0.41860E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1069
  5.4872  5.4872  3.7568  3.7568  2.4978  2.4978  1.4539  1.4539  1.3903  1.3903
  1.3142  0.8071  0.8071  0.9335  0.9335  0.8690  0.8690  0.7156  0.7156  0.3467
  0.3467  0.7687  0.6611  0.6611  0.5773  0.5773  0.5876  0.0931  0.3640  0.3640
  0.3685  0.2842  0.2842  0.2190  0.2190  0.1417  0.1417  0.0606  0.0438  0.0289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.36060205
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275708.11464156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.39380012
  PAW double counting   =     21603.80461665   -21653.70483837
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3071.86006330
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -475.05066511 eV

  energy without entropy =     -475.05066511  energy(sigma->0) =     -475.05066511


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




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


    POTLOK:  cpu time      1.1835: real time      1.1914
    SETDIJ:  cpu time      0.0305: real time      0.0306
     EDDAV:  cpu time    157.3440: real time    158.7644
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.3784: real time      4.4119
    MIXING:  cpu time      0.1864: real time      0.1878
    --------------------------------------------
      LOOP:  cpu time    163.1234: real time    164.5868

 eigenvalue-minimisations  :  4640
 total energy-change (2. order) : 0.4675446E-01  (-0.4704771E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0785005 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.886979      0.000000     -1.678875 electrons x Angstroem
 Tr[quadrupol]     -2460.724785

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.142639 eV
 added-field ion interaction         32.742843 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38271E+00    rms(broyden)= 0.38271E+00
  rms(prec ) = 0.42668E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1465
  5.3592  5.3592  4.1420  4.1420  2.6247  2.6247  2.0964  2.0964  1.5000  1.5000
  0.7712  0.7712  1.1395  0.9782  0.9782  0.9926  0.8103  0.8103  0.7145  0.7145
  0.3451  0.3451  0.6049  0.6049  0.6263  0.6263  0.5854  0.5854  0.0901  0.3467
  0.3467  0.3685  0.2826  0.2826  0.2068  0.2068  0.0300  0.0433  0.0605  0.1476
  0.1476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.65370331
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275711.86429806
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.39169789
  PAW double counting   =     21601.92536204   -21651.82569074
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3068.35454439
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -475.00391065 eV

  energy without entropy =     -475.00391065  energy(sigma->0) =     -475.00391065


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




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


    POTLOK:  cpu time      1.1848: real time      1.1931
    SETDIJ:  cpu time      0.0462: real time      0.0464
     EDDAV:  cpu time    147.1764: real time    148.4826
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3864: real time      4.4170
    MIXING:  cpu time      0.1860: real time      0.1869
    --------------------------------------------
      LOOP:  cpu time    152.9803: real time    154.3263

 eigenvalue-minimisations  :  4264
 total energy-change (2. order) : 0.5693740E-01  (-0.1690826E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0771306 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.897703      0.000000     -1.699174 electrons x Angstroem
 Tr[quadrupol]     -2461.814714

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.146110 eV
 added-field ion interaction         33.138729 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40164E+00    rms(broyden)= 0.40164E+00
  rms(prec ) = 0.44360E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1552
  6.2222  4.6893  4.2710  4.2710  2.6488  2.6488  2.1436  2.1436  1.5001  1.5001
  0.8212  0.8212  1.2674  0.9555  0.9555  0.9242  0.8226  0.8226  0.7553  0.7553
  0.6254  0.6254  0.3784  0.3784  0.6696  0.6696  0.5899  0.5899  0.5778  0.3340
  0.3340  0.0763  0.3761  0.2860  0.2860  0.1670  0.1670  0.1559  0.1559  0.0323
  0.0604  0.0447

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.04611950
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275719.60957093
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.39085041
  PAW double counting   =     21598.48740448   -21648.38635095
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3060.94528507
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.94697326 eV

  energy without entropy =     -474.94697326  energy(sigma->0) =     -474.94697326


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




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


    POTLOK:  cpu time      1.1913: real time      1.1981
    SETDIJ:  cpu time      0.0224: real time      0.0225
     EDDAV:  cpu time    121.8648: real time    122.9694
       DOS:  cpu time      0.0091: real time      0.0092
    CHARGE:  cpu time      4.3661: real time      4.3987
    MIXING:  cpu time      0.1977: real time      0.1986
    --------------------------------------------
      LOOP:  cpu time    127.6515: real time    128.7965

 eigenvalue-minimisations  :  3352
 total energy-change (2. order) :-0.2805394E-01  (-0.5910131E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0780532 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.895394      0.000000     -1.694803 electrons x Angstroem
 Tr[quadrupol]     -2462.049605

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.145359 eV
 added-field ion interaction         33.053473 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40908E+00    rms(broyden)= 0.40908E+00
  rms(prec ) = 0.45045E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1546
  6.8599  4.4637  4.4637  4.1680  2.6166  2.6166  2.1895  2.1895  1.5142  1.5142
  1.2955  0.8113  0.8113  0.9138  0.9138  0.9410  0.8253  0.8253  0.7639  0.7639
  0.5777  0.5777  0.6895  0.6895  0.6053  0.6053  0.5516  0.5516  0.3220  0.3220
  0.4398  0.4398  0.0734  0.3434  0.2797  0.2797  0.2016  0.2016  0.1521  0.1521
  0.0604  0.0278  0.0422

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.96161377
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275721.14400592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.37877879
  PAW double counting   =     21597.11799336   -21647.01608817
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3059.34317832
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.97502720 eV

  energy without entropy =     -474.97502720  energy(sigma->0) =     -474.97502720


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




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


    POTLOK:  cpu time      1.1823: real time      1.1912
    SETDIJ:  cpu time      0.0270: real time      0.0271
     EDDAV:  cpu time    140.1219: real time    141.6326
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      4.3977: real time      4.4343
    MIXING:  cpu time      0.1951: real time      0.1970
    --------------------------------------------
      LOOP:  cpu time    145.9258: real time    147.4839

 eigenvalue-minimisations  :  4024
 total energy-change (2. order) :-0.5417565E-02  (-0.4457663E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0780280 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.895243      0.000000     -1.694518 electrons x Angstroem
 Tr[quadrupol]     -2462.077447

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.145310 eV
 added-field ion interaction         33.047911 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41084E+00    rms(broyden)= 0.41084E+00
  rms(prec ) = 0.45208E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1501
  6.9470  4.5589  4.5589  4.0349  2.6007  2.6007  2.1700  2.1700  1.5055  1.5055
  1.3626  0.8281  0.8281  0.4827  0.9294  0.9294  0.9395  0.8244  0.8244  0.7864
  0.7864  0.3857  0.3857  0.6089  0.6089  0.6530  0.6530  0.6913  0.6913  0.5942
  0.5942  0.0684  0.2711  0.2711  0.3359  0.3359  0.3518  0.2506  0.2506  0.1402
  0.1402  0.0345  0.0605  0.0548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.95610095
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275721.29397132
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.37579526
  PAW double counting   =     21596.93531295   -21646.83330469
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3059.19023722
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.98044476 eV

  energy without entropy =     -474.98044476  energy(sigma->0) =     -474.98044476


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




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


    POTLOK:  cpu time      1.1839: real time      1.1927
    SETDIJ:  cpu time      0.0250: real time      0.0251
     EDDAV:  cpu time    140.2349: real time    141.5116
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.3776: real time      4.4199
    MIXING:  cpu time      0.1919: real time      0.1931
    --------------------------------------------
      LOOP:  cpu time    146.0141: real time    147.3432

 eigenvalue-minimisations  :  4016
 total energy-change (2. order) : 0.3061220E-01  (-0.3454451E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0773191 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.898844      0.000000     -1.701334 electrons x Angstroem
 Tr[quadrupol]     -2462.153600

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.146481 eV
 added-field ion interaction         33.180842 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41023E+00    rms(broyden)= 0.41023E+00
  rms(prec ) = 0.45141E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0414
  4.1439  4.1439  3.8258  2.2692  2.2692  2.1035  2.1035  1.5348  1.5348  1.2751
  1.2751  0.4577  0.4577  1.2031  1.0318  1.0318  0.8332  0.8332  0.6408  0.6408
  0.7975  0.7975  0.7187  0.7187  0.3247  0.3247  0.4850  0.4850  0.2288  0.2288
  0.0297  0.0297  0.0434  0.0761  0.1271  0.2380  0.7393  0.5444  0.5444  0.5644

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.08786034
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275721.93133700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.38516581
  PAW double counting   =     21597.34906721   -21647.24681173
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3058.66363648
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.94983256 eV

  energy without entropy =     -474.94983256  energy(sigma->0) =     -474.94983256


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




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


    POTLOK:  cpu time      1.1836: real time      1.1914
    SETDIJ:  cpu time      0.0259: real time      0.0260
     EDDAV:  cpu time    123.7463: real time    124.8364
       DOS:  cpu time      0.0042: real time      0.0042
    CHARGE:  cpu time      4.3854: real time      4.4168
    MIXING:  cpu time      0.1879: real time      0.1896
    --------------------------------------------
      LOOP:  cpu time    129.5334: real time    130.6645

 eigenvalue-minimisations  :  3408
 total energy-change (2. order) : 0.5800485E-01  (-0.4591673E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0758585 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.903857      0.000000     -1.710822 electrons x Angstroem
 Tr[quadrupol]     -2461.766456

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.148120 eV
 added-field ion interaction         33.365900 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39800E+00    rms(broyden)= 0.39800E+00
  rms(prec ) = 0.44005E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0490
  4.4068  4.4068  3.7299  2.2103  2.2103  2.1176  2.1176  1.6380  1.6380  0.5695
  0.5695  1.3375  1.3375  1.0142  1.0142  1.1291  0.8809  0.8809  0.6713  0.6713
  0.8315  0.7188  0.7188  0.7596  0.7596  0.4519  0.4519  0.2611  0.2611  0.2774
  0.2774  0.0044  0.0489  0.0489  0.0983  0.1255  0.5739  0.5739  0.2519  0.3832
  0.5782

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.27127975
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275719.48321934
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.41332265
  PAW double counting   =     21599.55882378   -21649.45671994
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3061.26517392
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.89182771 eV

  energy without entropy =     -474.89182771  energy(sigma->0) =     -474.89182771


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




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


    POTLOK:  cpu time      1.1838: real time      1.1915
    SETDIJ:  cpu time      0.0272: real time      0.0273
     EDDAV:  cpu time    117.8467: real time    118.9651
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.3894: real time      4.4218
    MIXING:  cpu time      0.1890: real time      0.1900
    --------------------------------------------
      LOOP:  cpu time    123.6369: real time    124.7964

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.9632529E-02  (-0.8615791E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0759450 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.902963      0.000000     -1.709130 electrons x Angstroem
 Tr[quadrupol]     -2461.814193

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.147827 eV
 added-field ion interaction         33.332899 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39780E+00    rms(broyden)= 0.39780E+00
  rms(prec ) = 0.43987E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0432
  4.3102  4.3102  3.9154  2.1579  2.1579  1.7418  1.7418  2.1685  2.1685  0.7656
  0.7656  1.3883  1.3883  1.0492  1.0492  1.1301  0.9067  0.9067  0.6089  0.6089
  0.8377  0.7608  0.7608  0.7150  0.7150  0.5971  0.5971  0.5755  0.4839  0.4839
  0.0582  0.3487  0.3487  0.2437  0.2437  0.2091  0.2091  0.0256  0.0513  0.0513
  0.1300  0.1300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.23857153
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275719.81190983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.41130076
  PAW double counting   =     21599.37030268   -21649.26850125
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3060.91108342
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.90146024 eV

  energy without entropy =     -474.90146024  energy(sigma->0) =     -474.90146024


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




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


    POTLOK:  cpu time      1.1834: real time      1.1915
    SETDIJ:  cpu time      0.0271: real time      0.0272
     EDDAV:  cpu time    124.1542: real time    125.2654
       DOS:  cpu time      0.0057: real time      0.0057
    CHARGE:  cpu time      4.3912: real time      4.4227
    MIXING:  cpu time      0.1976: real time      0.1990
    --------------------------------------------
      LOOP:  cpu time    129.9592: real time    131.1116

 eigenvalue-minimisations  :  3424
 total energy-change (2. order) :-0.1193303E-02  (-0.2450563E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0764998 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.903118      0.000000     -1.709423 electrons x Angstroem
 Tr[quadrupol]     -2461.896853

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.147877 eV
 added-field ion interaction         33.338610 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40043E+00    rms(broyden)= 0.40043E+00
  rms(prec ) = 0.44229E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0500
  4.2179  4.2179  4.3340  2.4047  1.7824  1.7824  2.0155  2.0155  1.9163  0.8512
  0.8512  1.3554  1.3554  1.1333  1.1333  1.1553  0.9776  0.9776  0.7066  0.7066
  0.8825  0.7934  0.7934  0.7014  0.7014  0.4882  0.4882  0.6162  0.6162  0.3377
  0.3377  0.0087  0.1794  0.1794  0.1062  0.1062  0.0494  0.0637  0.1259  0.3540
  0.3540  0.4221  0.5537

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.24423220
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275720.24714907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.40052468
  PAW double counting   =     21599.18463387   -21649.08178665
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3060.47296787
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.90265354 eV

  energy without entropy =     -474.90265354  energy(sigma->0) =     -474.90265354


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




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


    POTLOK:  cpu time      1.1857: real time      1.1928
    SETDIJ:  cpu time      0.0277: real time      0.0279
     EDDAV:  cpu time    127.7963: real time    129.0240
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.3886: real time      4.4212
    MIXING:  cpu time      0.1997: real time      0.2007
    --------------------------------------------
      LOOP:  cpu time    133.5986: real time    134.8672

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) :-0.6340715E-02  (-0.1155108E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0768620 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.902530      0.000000     -1.708310 electrons x Angstroem
 Tr[quadrupol]     -2461.888126

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.147685 eV
 added-field ion interaction         33.316901 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40178E+00    rms(broyden)= 0.40178E+00
  rms(prec ) = 0.44355E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0959
  4.4649  4.4649  4.0276  2.3166  2.3166  2.5255  2.1815  2.1815  1.7433  1.2343
  1.2343  1.3615  1.3615  0.9602  0.9602  1.2283  0.8841  0.8841  0.5870  0.5870
  0.8842  0.8842  0.7870  0.7870  0.7574  0.7574  0.6481  0.6481  0.2611  0.2611
  0.0003  0.2525  0.2525  0.0478  0.0478  0.0853  0.1274  0.4180  0.4180  0.2227
  0.4096  0.6211  0.6211  0.5163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.22271543
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275720.10027339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.39649789
  PAW double counting   =     21599.22587793   -21649.12284677
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3060.60082465
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.90899426 eV

  energy without entropy =     -474.90899426  energy(sigma->0) =     -474.90899426


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




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


    POTLOK:  cpu time      1.1834: real time      1.1910
    SETDIJ:  cpu time      0.0300: real time      0.0301
     EDDAV:  cpu time    135.5999: real time    136.8042
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.3848: real time      4.4247
    MIXING:  cpu time      0.1881: real time      0.1890
    --------------------------------------------
      LOOP:  cpu time    141.3868: real time    142.6396

 eigenvalue-minimisations  :  3880
 total energy-change (2. order) :-0.3251934E-02  (-0.3414674E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0771983 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.902761      0.000000     -1.708749 electrons x Angstroem
 Tr[quadrupol]     -2462.015864

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.147761 eV
 added-field ion interaction         33.325458 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40582E+00    rms(broyden)= 0.40582E+00
  rms(prec ) = 0.44726E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0485
  3.8076  2.5450  2.5450  2.0775  2.0775  2.0012  2.0012  2.0071  2.0071  1.9163
  1.4571  1.4571  1.0091  1.0091  0.7240  0.7240  0.9592  0.9592  0.9217  0.9217
  0.0221  0.0545  0.0306  0.1981  0.1981  0.2566  0.2566  0.1597  0.7128  0.7128
  0.6660  0.6660  0.3830  0.4469  0.4469  0.7637  0.7637  0.7248  0.7248  0.6264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.23119717
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275720.90634429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.39146240
  PAW double counting   =     21599.05216300   -21648.94891566
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3059.80166810
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.91224619 eV

  energy without entropy =     -474.91224619  energy(sigma->0) =     -474.91224619


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




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


    POTLOK:  cpu time      1.1699: real time      1.1770
    SETDIJ:  cpu time      0.0276: real time      0.0276
     EDDAV:  cpu time    138.4630: real time    139.7067
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      4.3882: real time      4.4234
    MIXING:  cpu time      0.1867: real time      0.1879
    --------------------------------------------
      LOOP:  cpu time    144.2363: real time    145.5236

 eigenvalue-minimisations  :  3928
 total energy-change (2. order) : 0.3403608E+00  (-0.1299987E+00)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0544545 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.959954      0.000000     -1.817003 electrons x Angstroem
 Tr[quadrupol]     -2452.508908

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167076 eV
 added-field ion interaction         35.436732 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24780E+00    rms(broyden)= 0.24780E+00
  rms(prec ) = 0.30845E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0542
  3.9608  2.5713  2.5176  2.2886  2.2886  2.2193  1.8573  1.8573  1.7605  1.7605
  1.0665  1.0665  1.4971  1.4971  0.7231  0.7231  0.9843  0.9843  1.0399  0.8777
  0.8777  0.0224  0.0309  0.0565  0.1936  0.1936  0.2611  0.2611  0.1626  0.6699
  0.6699  0.7072  0.7072  0.7850  0.7850  0.3705  0.4724  0.4724  0.6764  0.6764
  0.6305

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       127.32315539
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275657.31744540
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.82539703
  PAW double counting   =     21623.57563988   -21673.45605824
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3125.59243337
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.57188541 eV

  energy without entropy =     -474.57188541  energy(sigma->0) =     -474.57188541


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




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


    POTLOK:  cpu time      1.1760: real time      1.1829
    SETDIJ:  cpu time      0.0252: real time      0.0254
     EDDAV:  cpu time    115.1790: real time    116.2060
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.3900: real time      4.4223
    MIXING:  cpu time      0.1916: real time      0.1932
    --------------------------------------------
      LOOP:  cpu time    120.9624: real time    122.0304

 eigenvalue-minimisations  :  3128
 total energy-change (2. order) : 0.5537132E-01  (-0.2841302E-01)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0567679 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.959331      0.000000     -1.815823 electrons x Angstroem
 Tr[quadrupol]     -2455.668752

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166859 eV
 added-field ion interaction         35.413717 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23653E+00    rms(broyden)= 0.23653E+00
  rms(prec ) = 0.29890E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0630
  4.4142  2.5821  2.4774  2.2086  2.2086  2.2274  1.8624  1.8624  1.8475  1.0966
  1.0966  1.6492  1.5257  1.5257  0.6898  0.6898  1.0776  1.0776  0.9978  0.9978
  0.8807  0.8807  0.0216  0.0305  0.0540  0.1982  0.1982  0.2583  0.2583  0.1628
  0.6230  0.6230  0.7091  0.7091  0.3795  0.4686  0.4686  0.7494  0.7494  0.7789
  0.6400  0.6875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       127.30035736
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275679.49900416
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.73488131
  PAW double counting   =     21624.89366465   -21674.77266531
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3103.24360724
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.51651409 eV

  energy without entropy =     -474.51651409  energy(sigma->0) =     -474.51651409


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




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


    POTLOK:  cpu time      1.1820: real time      1.1894
    SETDIJ:  cpu time      0.0245: real time      0.0246
     EDDAV:  cpu time    131.8189: real time    133.0415
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.3820: real time      4.4154
    MIXING:  cpu time      0.1985: real time      0.1997
    --------------------------------------------
      LOOP:  cpu time    137.6066: real time    138.8713

 eigenvalue-minimisations  :  3672
 total energy-change (2. order) : 0.8779990E-01  (-0.2941159E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0595954 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.966656      0.000000     -1.829688 electrons x Angstroem
 Tr[quadrupol]     -2456.839114

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169417 eV
 added-field ion interaction         35.684121 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23891E+00    rms(broyden)= 0.23891E+00
  rms(prec ) = 0.30063E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0530
  4.2303  2.6339  2.2519  2.2519  2.4471  2.2236  1.8814  1.8814  1.7674  1.7674
  1.1430  1.1430  1.5292  1.5292  0.7708  0.7708  1.0663  1.0663  0.9582  0.9582
  0.0220  0.0340  0.0470  0.2055  0.2055  0.2666  0.2666  0.1600  0.8232  0.8232
  0.6333  0.6333  0.8792  0.7270  0.7270  0.3695  0.4722  0.4722  0.7403  0.6810
  0.6810  0.5685  0.5685

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       127.56820344
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275687.35838512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.67002409
  PAW double counting   =     21623.84735884   -21673.71594728
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3095.50982746
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.42871419 eV

  energy without entropy =     -474.42871419  energy(sigma->0) =     -474.42871419


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




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


    POTLOK:  cpu time      1.1787: real time      1.1870
    SETDIJ:  cpu time      0.0269: real time      0.0270
     EDDAV:  cpu time    119.2372: real time    120.2758
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      4.3896: real time      4.4235
    MIXING:  cpu time      0.1988: real time      0.2003
    --------------------------------------------
      LOOP:  cpu time    125.0334: real time    126.1158

 eigenvalue-minimisations  :  3256
 total energy-change (2. order) :-0.4247475E-01  (-0.2069387E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0602844 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.959713      0.000000     -1.816547 electrons x Angstroem
 Tr[quadrupol]     -2457.119244

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166992 eV
 added-field ion interaction         35.427839 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23818E+00    rms(broyden)= 0.23818E+00
  rms(prec ) = 0.30020E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0845
  4.3545  2.6315  2.4270  2.4270  2.4547  2.1744  1.8129  1.8129  1.9102  1.6876
  1.6876  1.6725  1.6725  0.9827  0.9827  0.7605  0.7605  1.1347  1.1175  0.9843
  0.9843  0.0224  0.0353  0.0568  0.1904  0.1904  0.2559  0.2559  0.1669  0.8432
  0.8432  0.9010  0.3711  0.7122  0.7122  0.6211  0.6211  0.4736  0.4736  0.7513
  0.7513  0.7420  0.6472  0.6472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       127.31434639
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275689.39013840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.65878536
  PAW double counting   =     21621.83213305   -21671.69996802
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3093.25620662
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.47118893 eV

  energy without entropy =     -474.47118893  energy(sigma->0) =     -474.47118893


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




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


    POTLOK:  cpu time      1.1786: real time      1.1859
    SETDIJ:  cpu time      0.0361: real time      0.0362
     EDDAV:  cpu time    123.5420: real time    124.6465
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3728: real time      4.4118
    MIXING:  cpu time      0.1902: real time      0.1913
    --------------------------------------------
      LOOP:  cpu time    129.3201: real time    130.4721

 eigenvalue-minimisations  :  3448
 total energy-change (2. order) : 0.9717399E-02  (-0.8354344E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0635503 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.951866      0.000000     -1.801693 electrons x Angstroem
 Tr[quadrupol]     -2458.742741

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.164272 eV
 added-field ion interaction         35.138138 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23375E+00    rms(broyden)= 0.23375E+00
  rms(prec ) = 0.29672E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1218
  2.8635  2.4005  2.4005  2.4593  2.4593  2.2611  2.2611  1.9633  1.7684  1.7684
  1.6250  1.6250  1.4668  1.4668  1.1711  1.1711  0.0611  0.0611  0.1767  0.1767
  0.9357  0.9357  0.2015  0.6311  0.6311  0.8115  0.8115  0.8912  0.6547  0.6547
  0.5414  0.5414  0.7096  0.7096  0.7674  0.7674  0.3500  0.5633  0.5633  0.5913

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       127.02736564
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275700.42657492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.58687623
  PAW double counting   =     21614.73388601   -21664.59143709
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3081.86144671
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.46147154 eV

  energy without entropy =     -474.46147154  energy(sigma->0) =     -474.46147154


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




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


    POTLOK:  cpu time      1.1669: real time      1.1741
    SETDIJ:  cpu time      0.0398: real time      0.0399
     EDDAV:  cpu time    156.2067: real time    157.6181
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      4.4516: real time      4.4902
    MIXING:  cpu time      0.1861: real time      0.1878
    --------------------------------------------
      LOOP:  cpu time    162.0521: real time    163.5112

 eigenvalue-minimisations  :  4568
 total energy-change (2. order) :-0.6310616E+01  (-0.1017106E+00)
 number of electron     240.0000001 magnetization 
 augmentation part        6.8424575 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.230689      0.000000     -2.329451 electrons x Angstroem
 Tr[quadrupol]     -2462.257772

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.274606 eV
 added-field ion interaction         45.430910 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25368E+01    rms(broyden)= 0.25368E+01
  rms(prec ) = 0.30831E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0960
  2.9967  2.3186  2.3186  2.4493  2.4493  2.2749  2.2749  1.9737  1.8202  1.8202
  1.6264  1.6264  1.5513  1.1601  1.1601  1.2705  0.0101  0.0480  0.0806  0.1750
  0.1750  0.9563  0.9563  0.2086  0.6556  0.6556  0.7997  0.7997  0.3509  0.6421
  0.6421  0.5350  0.5350  0.7167  0.7167  0.8793  0.7660  0.7660  0.5551  0.6097
  0.6097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       137.20980354
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275724.77944039
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.11989935
  PAW double counting   =     21630.32017193   -21680.15116261
  entropy T*S    EENTRO =        -0.00486633
  eigenvalues    EBANDS =     -3074.55635210
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -480.77208731 eV

  energy without entropy =     -480.76722097  energy(sigma->0) =     -480.76965414


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




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


    POTLOK:  cpu time      1.1595: real time      1.1684
    SETDIJ:  cpu time      0.0306: real time      0.0308
     EDDAV:  cpu time    123.2778: real time    124.3763
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.4696: real time      4.5059
    MIXING:  cpu time      0.1846: real time      0.1863
    --------------------------------------------
      LOOP:  cpu time    129.1232: real time    130.2686

 eigenvalue-minimisations  :  3384
 total energy-change (2. order) : 0.6446485E+01  (-0.1489530E+00)
 number of electron     240.0000000 magnetization 
 augmentation part        6.8787916 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.168825      0.000000     -2.212354 electrons x Angstroem
 Tr[quadrupol]     -2457.170425

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.247692 eV
 added-field ion interaction         43.147201 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13121E+01    rms(broyden)= 0.13121E+01
  rms(prec ) = 0.15506E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0696
  3.0078  2.3228  2.3228  2.4280  2.4280  2.2862  2.2862  1.9763  1.7930  1.7930
  1.6368  1.6368  1.5493  1.1612  1.1612  1.2842  0.0086  0.0086  0.0464  0.0807
  0.1718  0.1718  0.9520  0.9520  0.2218  0.6473  0.6473  0.3535  0.7929  0.7929
  0.6500  0.6500  0.5374  0.5374  0.7238  0.7238  0.8790  0.7677  0.7677  0.5547
  0.6058  0.6058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.95300813
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275686.99673022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09967935
  PAW double counting   =     21631.04363864   -21680.89684144
  entropy T*S    EENTRO =        -0.01064316
  eigenvalues    EBANDS =     -3103.58757273
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.32560214 eV

  energy without entropy =     -474.31495898  energy(sigma->0) =     -474.32028056


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




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


    POTLOK:  cpu time      1.1613: real time      1.1699
    SETDIJ:  cpu time      0.0208: real time      0.0209
     EDDAV:  cpu time    125.5258: real time    126.6881
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      4.4856: real time      4.5178
    MIXING:  cpu time      0.1906: real time      0.1917
    --------------------------------------------
      LOOP:  cpu time    131.3851: real time    132.5894

 eigenvalue-minimisations  :  3496
 total energy-change (2. order) : 0.7672139E-02  (-0.4828350E-02)
 number of electron     240.0000000 magnetization 
 augmentation part        6.8804681 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.168006      0.000000     -2.210805 electrons x Angstroem
 Tr[quadrupol]     -2457.355441

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.247345 eV
 added-field ion interaction         43.116972 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12964E+01    rms(broyden)= 0.12964E+01
  rms(prec ) = 0.15336E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0485
  3.0498  2.3440  2.3440  2.4227  2.4227  2.2719  2.2719  1.9568  1.8065  1.8065
  1.6638  1.6638  1.5947  1.1572  1.1572  1.1899  0.9567  0.9567  0.0523  0.0523
  0.1604  0.1604  0.0448  0.0448  0.0815  0.6585  0.6585  0.2435  0.8015  0.8015
  0.3747  0.6348  0.6348  0.5345  0.5345  0.7250  0.7250  0.8247  0.7706  0.7706
  0.5121  0.6247  0.6247

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.92312693
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275688.06227793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.08419058
  PAW double counting   =     21630.13964598   -21679.99049135
  entropy T*S    EENTRO =        -0.01244477
  eigenvalues    EBANDS =     -3102.46953874
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.31793000 eV

  energy without entropy =     -474.30548523  energy(sigma->0) =     -474.31170761


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




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


    POTLOK:  cpu time      1.1610: real time      1.1687
    SETDIJ:  cpu time      0.0271: real time      0.0272
     EDDAV:  cpu time    135.0540: real time    136.2484
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      4.4421: real time      4.4745
    MIXING:  cpu time      0.1999: real time      0.2011
    --------------------------------------------
      LOOP:  cpu time    140.8851: real time    142.1209

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) : 0.9947861E+00  (-0.1333639E+00)
 number of electron     240.0000000 magnetization 
 augmentation part        6.9810965 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.136996      0.000000     -2.152108 electrons x Angstroem
 Tr[quadrupol]     -2455.233459

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.234385 eV
 added-field ion interaction         41.972215 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39934E+00    rms(broyden)= 0.39934E+00
  rms(prec ) = 0.41359E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0244
  3.0825  2.2710  2.2710  2.4173  2.4173  2.2899  2.2899  1.7306  1.7306  1.9538
  1.7547  1.7547  1.5064  1.2434  1.2434  0.9929  0.9929  0.0442  0.0442  0.1593
  0.1593  0.0487  0.0487  0.0436  0.0821  0.6700  0.6700  0.2410  0.9791  0.8126
  0.8126  0.3688  0.6287  0.6287  0.5352  0.5352  0.7217  0.7217  0.8050  0.8050
  0.5692  0.5692  0.7146  0.7146

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.79132946
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275672.12408937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.04253087
  PAW double counting   =     21630.50086840   -21680.35732122
  entropy T*S    EENTRO =        -0.01613775
  eigenvalues    EBANDS =     -3116.23018356
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.32314388 eV

  energy without entropy =     -473.30700613  energy(sigma->0) =     -473.31507500


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




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


    POTLOK:  cpu time      1.1682: real time      1.1756
    SETDIJ:  cpu time      0.0184: real time      0.0184
     EDDAV:  cpu time    118.8521: real time    119.8869
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      4.4492: real time      4.4827
    MIXING:  cpu time      0.1909: real time      0.1918
    --------------------------------------------
      LOOP:  cpu time    124.6801: real time    125.7568

 eigenvalue-minimisations  :  3232
 total energy-change (2. order) :-0.1460984E+00  (-0.2715566E-01)
 number of electron     240.0000000 magnetization 
 augmentation part        6.9389889 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.145064      0.000000     -2.167380 electrons x Angstroem
 Tr[quadrupol]     -2455.991321

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.237724 eV
 added-field ion interaction         42.270065 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62876E+00    rms(broyden)= 0.62876E+00
  rms(prec ) = 0.70671E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0506
  2.7839  2.3557  2.3557  2.4593  2.4593  2.2280  2.2280  2.2387  1.9209  1.7744
  1.7744  1.0951  1.0951  1.1130  1.0266  1.0266  1.0510  1.0510  0.8890  0.8890
  0.0215  0.0665  0.0665  0.0759  0.0759  0.1914  0.1914  0.5877  0.5877  0.2444
  0.6348  0.6348  0.7366  0.7366  0.4869  0.4869  0.6498  0.6498  0.5419  0.5419

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.08584088
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275676.89414108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.01656856
  PAW double counting   =     21630.41860494   -21680.27046581
  entropy T*S    EENTRO =        -0.00890739
  eigenvalues    EBANDS =     -3111.88660163
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.46924224 eV

  energy without entropy =     -473.46033485  energy(sigma->0) =     -473.46478855


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




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


    POTLOK:  cpu time      1.1543: real time      1.1614
    SETDIJ:  cpu time      0.0263: real time      0.0265
     EDDAV:  cpu time    145.5129: real time    146.8357
       DOS:  cpu time      0.0048: real time      0.0048
    CHARGE:  cpu time      4.3795: real time      4.4118
    MIXING:  cpu time      0.1854: real time      0.1863
    --------------------------------------------
      LOOP:  cpu time    151.2632: real time    152.6265

 eigenvalue-minimisations  :  4160
 total energy-change (2. order) :-0.1200030E+01  (-0.9125663E+00)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0457529 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.004908      0.000000     -1.902092 electrons x Angstroem
 Tr[quadrupol]     -2440.923893

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183090 eV
 added-field ion interaction         37.096193 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36217E+00    rms(broyden)= 0.36216E+00
  rms(prec ) = 0.40612E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0584
  2.7813  2.2611  2.2611  2.4453  2.4453  2.2245  2.2245  2.2608  1.9398  1.8217
  1.8217  1.7162  1.0883  1.0883  0.9000  0.9000  1.0444  1.0444  1.0029  1.0029
  0.0657  0.0657  0.0148  0.0407  0.1857  0.1857  0.5717  0.5717  0.1729  0.2451
  0.7393  0.7393  0.6476  0.6476  0.7924  0.5417  0.5417  0.6591  0.6591  0.5167
  0.5167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       128.96660277
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275557.73128231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.84163817
  PAW double counting   =     21667.10196436   -21717.00858257
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3226.90947246
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.66927274 eV

  energy without entropy =     -474.66927274  energy(sigma->0) =     -474.66927274


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




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


    POTLOK:  cpu time      1.1520: real time      1.1622
    SETDIJ:  cpu time      0.0263: real time      0.0263
     EDDAV:  cpu time    119.2680: real time    120.3285
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.4322: real time      4.4646
    MIXING:  cpu time      0.1875: real time      0.1884
    --------------------------------------------
      LOOP:  cpu time    125.0669: real time    126.1710

 eigenvalue-minimisations  :  3256
 total energy-change (2. order) : 0.7764399E+00  (-0.5821838E-01)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0139165 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.082289      0.000000     -2.048559 electrons x Angstroem
 Tr[quadrupol]     -2445.579696

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.212373 eV
 added-field ion interaction         39.952732 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41931E+00    rms(broyden)= 0.41931E+00
  rms(prec ) = 0.43817E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0452
  3.0257  2.2893  2.2893  2.5612  2.3984  2.3984  2.2260  2.2260  1.9277  1.6768
  1.6768  1.4709  1.1012  1.1012  1.1576  1.1576  0.0344  0.0576  0.0576  0.0357
  0.2115  0.2115  0.6702  0.6702  0.1387  0.1387  0.8993  0.8993  0.3390  0.8215
  0.8215  0.6396  0.6396  0.7706  0.7706  0.5411  0.5411  0.7333  0.7333  0.7206
  0.5154  0.6043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.79385873
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275588.13015090
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.66701912
  PAW double counting   =     21661.88943983   -21711.75706981
  entropy T*S    EENTRO =        -0.00911303
  eigenvalues    EBANDS =     -3198.41667607
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.89283283 eV

  energy without entropy =     -473.88371981  energy(sigma->0) =     -473.88827632


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




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


    POTLOK:  cpu time      1.1578: real time      1.1650
    SETDIJ:  cpu time      0.0237: real time      0.0238
     EDDAV:  cpu time    134.5935: real time    135.7756
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.4477: real time      4.4804
    MIXING:  cpu time      0.1979: real time      0.1989
    --------------------------------------------
      LOOP:  cpu time    140.4214: real time    141.6445

 eigenvalue-minimisations  :  3792
 total energy-change (2. order) : 0.5345883E+00  (-0.5341356E-01)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0162033 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.118500      0.000000     -2.117100 electrons x Angstroem
 Tr[quadrupol]     -2450.583742

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.226822 eV
 added-field ion interaction         41.289460 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22162E+00    rms(broyden)= 0.22162E+00
  rms(prec ) = 0.23465E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0352
  3.3627  2.2345  2.2345  2.4522  2.4522  2.4327  2.1427  2.1427  1.8073  1.8073
  1.4758  1.4758  1.1141  1.1141  1.1690  1.1690  1.1450  0.9702  0.9702  0.6915
  0.6915  0.0155  0.0499  0.0499  0.0292  0.2322  0.2322  0.1496  0.1496  0.7516
  0.7516  0.6418  0.6418  0.3358  0.3358  0.6713  0.6713  0.7427  0.7427  0.6782
  0.4882  0.5494  0.5494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.11613761
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275634.13309329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.94039280
  PAW double counting   =     21650.48552038   -21700.35639846
  entropy T*S    EENTRO =        -0.01151894
  eigenvalues    EBANDS =     -3153.46914389
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.35824449 eV

  energy without entropy =     -473.34672554  energy(sigma->0) =     -473.35248501


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




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


    POTLOK:  cpu time      1.1636: real time      1.1705
    SETDIJ:  cpu time      0.0250: real time      0.0251
     EDDAV:  cpu time    125.9812: real time    127.4285
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      4.3800: real time      4.4228
    MIXING:  cpu time      0.1991: real time      0.2001
    --------------------------------------------
      LOOP:  cpu time    131.7576: real time    133.2558

 eigenvalue-minimisations  :  3496
 total energy-change (2. order) : 0.2733802E-01  (-0.2630701E-01)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0423605 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.099602      0.000000     -2.081328 electrons x Angstroem
 Tr[quadrupol]     -2454.894674

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.219222 eV
 added-field ion interaction         40.591814 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23239E+00    rms(broyden)= 0.23239E+00
  rms(prec ) = 0.28896E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0404
  3.3146  2.2706  2.2706  2.5105  2.3909  2.3909  2.1414  2.1414  1.8291  1.6771
  1.6771  1.6490  1.1535  1.1535  1.3432  1.3432  0.9685  0.9685  0.6720  0.6720
  0.0626  0.0626  0.0261  0.0261  0.2444  0.2444  0.1385  0.1385  0.8213  0.8213
  0.6774  0.6774  0.9223  0.2901  0.7579  0.7579  0.4130  0.4130  0.6331  0.6331
  0.5142  0.6466  0.6588  0.6588

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.42609237
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275663.22107595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.73044389
  PAW double counting   =     21632.13127188   -21681.97170545
  entropy T*S    EENTRO =        -0.00000394
  eigenvalues    EBANDS =     -3123.49578857
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.33090647 eV

  energy without entropy =     -473.33090253  energy(sigma->0) =     -473.33090450


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




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


    POTLOK:  cpu time      1.1621: real time      1.1690
    SETDIJ:  cpu time      0.0257: real time      0.0258
     EDDAV:  cpu time    131.3474: real time    132.5030
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      4.4063: real time      4.4397
    MIXING:  cpu time      0.1870: real time      0.1880
    --------------------------------------------
      LOOP:  cpu time    137.1295: real time    138.3265

 eigenvalue-minimisations  :  3712
 total energy-change (2. order) :-0.1247463E-01  (-0.5476931E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0457886 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.096069      0.000000     -2.074643 electrons x Angstroem
 Tr[quadrupol]     -2454.189582

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.217816 eV
 added-field ion interaction         40.461426 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20747E+00    rms(broyden)= 0.20747E+00
  rms(prec ) = 0.26948E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0330
  2.9570  2.4273  2.4273  2.3701  2.1771  2.0782  1.8933  1.8933  1.8593  1.8593
  1.6403  1.6403  1.4090  1.1028  1.1028  1.2131  0.6547  0.6547  0.7953  0.7953
  0.7979  0.7979  0.8307  0.8307  0.7186  0.7186  0.6406  0.5621  0.5621  0.0428
  0.0428  0.0018  0.0194  0.2560  0.2560  0.3513  0.3513  0.1536  0.2166  0.2166

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.29711032
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275657.40488416
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.68711293
  PAW double counting   =     21628.80851535   -21678.64151263
  entropy T*S    EENTRO =        -0.00004334
  eigenvalues    EBANDS =     -3129.15953888
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.34338110 eV

  energy without entropy =     -473.34333776  energy(sigma->0) =     -473.34335943


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




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


    POTLOK:  cpu time      1.1601: real time      1.1672
    SETDIJ:  cpu time      0.0296: real time      0.0299
     EDDAV:  cpu time    135.2557: real time    136.4615
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      4.4051: real time      4.4382
    MIXING:  cpu time      0.1819: real time      0.1833
    --------------------------------------------
      LOOP:  cpu time    141.0339: real time    142.2815

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) :-0.1037540E+00  (-0.3788684E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0464790 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.084126      0.000000     -2.052037 electrons x Angstroem
 Tr[quadrupol]     -2453.484189

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.213095 eV
 added-field ion interaction         40.020545 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20903E+00    rms(broyden)= 0.20903E+00
  rms(prec ) = 0.27135E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0523
  2.9826  2.5293  2.4519  2.4519  1.7885  1.7885  2.2049  2.0645  1.8100  1.8100
  1.8425  1.8425  1.7651  1.1384  1.1384  1.2238  0.7098  0.7098  0.9609  0.9609
  0.7163  0.7163  0.7158  0.7158  0.8858  0.8440  0.7788  0.0396  0.0396  0.0285
  0.0285  0.2504  0.2504  0.4651  0.4651  0.2715  0.2715  0.1555  0.1862  0.6228
  0.5222

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.86094976
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275651.58667253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.66667774
  PAW double counting   =     21626.36771465   -21676.20551918
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3134.62014480
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.44713506 eV

  energy without entropy =     -473.44713506  energy(sigma->0) =     -473.44713506


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




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


    POTLOK:  cpu time      1.1610: real time      1.1689
    SETDIJ:  cpu time      0.0274: real time      0.0275
     EDDAV:  cpu time    127.6012: real time    128.7382
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3806: real time      4.4135
    MIXING:  cpu time      0.1891: real time      0.1900
    --------------------------------------------
      LOOP:  cpu time    133.3597: real time    134.5385

 eigenvalue-minimisations  :  3552
 total energy-change (2. order) :-0.1588849E+00  (-0.3734220E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0526334 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.064825      0.000000     -2.015504 electrons x Angstroem
 Tr[quadrupol]     -2453.074409

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.205575 eV
 added-field ion interaction         39.308049 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20622E+00    rms(broyden)= 0.20622E+00
  rms(prec ) = 0.27042E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0618
  2.9400  2.7395  2.4541  2.4541  1.9428  1.9428  2.2494  2.0562  1.9357  1.9357
  1.7314  1.7314  1.7724  1.1124  1.1124  1.2081  1.0485  1.0485  1.0035  0.7014
  0.7014  0.0395  0.0395  0.0252  0.0252  0.2542  0.2542  0.1623  0.1623  0.7335
  0.7335  0.4728  0.4728  0.3251  0.3251  0.6873  0.6873  0.8127  0.8127  0.7490
  0.4991  0.4991

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.15597395
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275645.59168159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.55547160
  PAW double counting   =     21618.05011915   -21667.88498457
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3139.96077783
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.60601998 eV

  energy without entropy =     -473.60601998  energy(sigma->0) =     -473.60601998


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




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


    POTLOK:  cpu time      1.1639: real time      1.1709
    SETDIJ:  cpu time      0.0234: real time      0.0235
     EDDAV:  cpu time    138.3407: real time    139.5563
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      4.3675: real time      4.3972
    MIXING:  cpu time      0.1884: real time      0.1893
    --------------------------------------------
      LOOP:  cpu time    144.0848: real time    145.3382

 eigenvalue-minimisations  :  3960
 total energy-change (2. order) :-0.2403439E+00  (-0.4409088E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0611786 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.033707      0.000000     -1.956602 electrons x Angstroem
 Tr[quadrupol]     -2452.558395

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.193735 eV
 added-field ion interaction         38.159300 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20791E+00    rms(broyden)= 0.20791E+00
  rms(prec ) = 0.27363E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0768
  3.1701  2.8033  1.9696  1.9696  2.4668  2.4233  2.2548  2.0045  2.0045  2.0126
  1.7043  1.7043  1.5665  1.5665  1.0914  1.0914  1.2219  1.0453  1.0453  0.7383
  0.7383  0.0440  0.0440  0.0249  0.0249  0.2553  0.2553  0.1622  0.1622  0.3035
  0.3035  0.7154  0.7154  0.5749  0.5749  0.7829  0.7829  0.8147  0.8147  0.7393
  0.5864  0.5148  0.5148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.01906524
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275638.83854251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.45077342
  PAW double counting   =     21612.73830195   -21662.57350238
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3145.71231886
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.84636384 eV

  energy without entropy =     -473.84636384  energy(sigma->0) =     -473.84636384


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




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


    POTLOK:  cpu time      1.1650: real time      1.1730
    SETDIJ:  cpu time      0.0238: real time      0.0239
     EDDAV:  cpu time    129.6400: real time    130.8276
       DOS:  cpu time      0.0066: real time      0.0066
    CHARGE:  cpu time      4.3730: real time      4.4058
    MIXING:  cpu time      0.2003: real time      0.2013
    --------------------------------------------
      LOOP:  cpu time    135.4087: real time    136.6382

 eigenvalue-minimisations  :  3696
 total energy-change (2. order) :-0.2388142E+00  (-0.2152004E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0662963 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.002137      0.000000     -1.896847 electrons x Angstroem
 Tr[quadrupol]     -2451.965848

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182082 eV
 added-field ion interaction         36.993911 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21129E+00    rms(broyden)= 0.21129E+00
  rms(prec ) = 0.27786E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1129
  4.0273  2.9126  2.5698  2.3125  2.3125  2.2636  2.0314  2.0314  2.0238  2.0238
  1.7650  1.7650  1.6245  1.6245  1.1553  1.1553  1.2321  1.2321  0.9727  0.9727
  0.6922  0.6922  0.0453  0.0453  0.0241  0.0241  0.2519  0.2519  0.1570  0.1570
  0.7302  0.7302  0.5915  0.5915  0.8406  0.7473  0.7473  0.2968  0.4017  0.4017
  0.7563  0.6251  0.6251  0.5336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       128.86532882
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275631.92674197
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.38379538
  PAW double counting   =     21606.37338623   -21656.21270563
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3151.63810018
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.08517805 eV

  energy without entropy =     -474.08517805  energy(sigma->0) =     -474.08517805


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




--------------------------------------- Iteration      1(  81)  ---------------------------------------


    POTLOK:  cpu time      1.1684: real time      1.1756
    SETDIJ:  cpu time      0.0301: real time      0.0301
     EDDAV:  cpu time    132.2319: real time    133.4255
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3768: real time      4.4113
    MIXING:  cpu time      0.1927: real time      0.1937
    --------------------------------------------
      LOOP:  cpu time    138.0004: real time    139.2368

 eigenvalue-minimisations  :  3728
 total energy-change (2. order) :-0.2492960E+00  (-0.2519777E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0730338 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.965080      0.000000     -1.826706 electrons x Angstroem
 Tr[quadrupol]     -2451.880303

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168865 eV
 added-field ion interaction         35.625966 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21700E+00    rms(broyden)= 0.21700E+00
  rms(prec ) = 0.28404E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1295
  3.4986  3.2366  2.8556  2.3085  2.2755  2.2755  2.0169  2.0169  1.9672  1.9672
  1.4533  1.4533  1.6933  1.6933  1.2862  0.0153  0.0402  0.0402  0.0179  0.3062
  0.3062  0.1467  0.1467  0.5809  0.5809  0.2560  0.3763  0.6476  0.6476  0.9586
  0.9586  0.8331  0.8331  0.7342  0.7342  0.8742  0.8742  0.8033  0.8033  0.6668

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       127.51060067
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275628.06625219
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.30920301
  PAW double counting   =     21598.14983928   -21647.98880370
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3154.31892038
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.33447401 eV

  energy without entropy =     -474.33447401  energy(sigma->0) =     -474.33447401


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




--------------------------------------- Iteration      1(  82)  ---------------------------------------


    POTLOK:  cpu time      1.1758: real time      1.1835
    SETDIJ:  cpu time      0.0223: real time      0.0223
     EDDAV:  cpu time    122.5087: real time    123.5836
       DOS:  cpu time      0.0045: real time      0.0045
    CHARGE:  cpu time      4.3689: real time      4.4028
    MIXING:  cpu time      0.1834: real time      0.1850
    --------------------------------------------
      LOOP:  cpu time    128.2635: real time    129.3817

 eigenvalue-minimisations  :  3304
 total energy-change (2. order) :-0.2527970E-01  (-0.9533638E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0712087 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.956512      0.000000     -1.810488 electrons x Angstroem
 Tr[quadrupol]     -2452.201766

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.165880 eV
 added-field ion interaction         35.309671 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21896E+00    rms(broyden)= 0.21896E+00
  rms(prec ) = 0.28567E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1327
  3.5836  3.5836  2.8556  2.3043  2.3043  2.2977  1.9569  1.9569  1.9983  1.9983
  1.7159  1.7159  1.4420  1.4420  1.4160  0.6121  0.6121  0.0645  0.0645  0.0169
  0.0289  0.3004  0.3004  0.1307  0.1307  0.9318  0.9318  0.2397  0.6456  0.6456
  0.3568  0.9327  0.9327  0.9906  0.4842  0.7861  0.7861  0.7118  0.7118  0.8101
  0.7099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       127.19729082
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275629.33092371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.30463179
  PAW double counting   =     21595.62044970   -21645.45640089
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3152.76466071
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.35975371 eV

  energy without entropy =     -474.35975371  energy(sigma->0) =     -474.35975371


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




--------------------------------------- Iteration      1(  83)  ---------------------------------------


    POTLOK:  cpu time      1.1755: real time      1.1840
    SETDIJ:  cpu time      0.0251: real time      0.0252
     EDDAV:  cpu time    135.5032: real time    136.7211
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.3895: real time      4.4299
    MIXING:  cpu time      0.1873: real time      0.1888
    --------------------------------------------
      LOOP:  cpu time    141.2814: real time    142.5499

 eigenvalue-minimisations  :  3784
 total energy-change (2. order) :-0.3288494E-01  (-0.1818597E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0724382 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.947481      0.000000     -1.793393 electrons x Angstroem
 Tr[quadrupol]     -2452.504075

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162762 eV
 added-field ion interaction         34.976267 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21888E+00    rms(broyden)= 0.21888E+00
  rms(prec ) = 0.28583E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1561
  4.0383  4.0383  2.8593  2.3686  2.3686  2.2688  2.0132  2.0132  2.0189  2.0189
  1.7380  1.7380  1.3971  1.3971  1.4195  0.9788  0.9788  0.0499  0.0499  0.0159
  0.0217  0.1491  0.1491  0.2751  0.2751  0.7070  0.7070  0.6011  0.6011  0.5133
  0.5133  0.9929  0.9929  1.0162  0.2425  0.4078  0.7761  0.7761  0.7302  0.7302
  0.8132  0.7958

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.86700471
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275630.29093796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.28741019
  PAW double counting   =     21591.81472588   -21641.64484950
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3151.49585128
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.39263865 eV

  energy without entropy =     -474.39263865  energy(sigma->0) =     -474.39263865


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




--------------------------------------- Iteration      1(  84)  ---------------------------------------


    POTLOK:  cpu time      1.1721: real time      1.1799
    SETDIJ:  cpu time      0.0263: real time      0.0263
     EDDAV:  cpu time    128.9559: real time    130.1080
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.3848: real time      4.4174
    MIXING:  cpu time      0.1935: real time      0.1944
    --------------------------------------------
      LOOP:  cpu time    134.7333: real time    135.9268

 eigenvalue-minimisations  :  3616
 total energy-change (2. order) : 0.2304268E-02  (-0.3015494E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0738745 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.938307      0.000000     -1.776029 electrons x Angstroem
 Tr[quadrupol]     -2453.448377

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.159626 eV
 added-field ion interaction         34.637610 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22177E+00    rms(broyden)= 0.22177E+00
  rms(prec ) = 0.28813E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1860
  4.6114  4.2311  2.9249  2.5536  2.3229  2.2570  2.1807  2.0164  2.0164  1.9630
  1.7415  1.7415  1.3889  1.3889  1.4564  1.0774  1.0774  1.0609  1.0609  0.5855
  0.5855  0.0560  0.0560  0.0191  0.0330  0.3359  0.3359  0.1431  0.1431  0.2689
  0.2911  0.6218  0.6218  1.0136  0.6975  0.6975  0.8362  0.8362  0.6113  0.7674
  0.7674  0.8131  0.7887

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.53148381
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275634.82130429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.25161056
  PAW double counting   =     21584.54858746   -21634.36547841
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3146.60509281
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.39033438 eV

  energy without entropy =     -474.39033438  energy(sigma->0) =     -474.39033438


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




--------------------------------------- Iteration      1(  85)  ---------------------------------------


    POTLOK:  cpu time      1.1693: real time      1.1761
    SETDIJ:  cpu time      0.0268: real time      0.0269
     EDDAV:  cpu time    131.3927: real time    132.5511
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.3802: real time      4.4114
    MIXING:  cpu time      0.2034: real time      0.2047
    --------------------------------------------
      LOOP:  cpu time    137.1733: real time    138.3711

 eigenvalue-minimisations  :  3688
 total energy-change (2. order) : 0.6239564E-01  (-0.3471840E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0737730 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.938728      0.000000     -1.776826 electrons x Angstroem
 Tr[quadrupol]     -2454.316113

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.159769 eV
 added-field ion interaction         34.653165 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22298E+00    rms(broyden)= 0.22298E+00
  rms(prec ) = 0.28876E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1942
  4.5312  4.5312  2.9122  2.5622  2.3302  2.2303  2.2303  1.9814  1.9814  2.0181
  1.5934  1.5934  1.7346  1.7346  1.4541  1.1524  1.1524  0.4852  0.4852  0.0519
  0.0519  0.0184  0.0748  0.1270  0.1842  0.1842  0.9499  0.9499  0.9991  0.9991
  0.2335  0.5920  0.5920  0.6925  0.6925  0.9966  0.4839  0.4839  0.7987  0.7987
  0.8065  0.7758  0.6569  0.6569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.54689558
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275639.44045965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.23933627
  PAW double counting   =     21579.69723775   -21629.50487951
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3141.93592848
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.32793875 eV

  energy without entropy =     -474.32793875  energy(sigma->0) =     -474.32793875


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




--------------------------------------- Iteration      1(  86)  ---------------------------------------


    POTLOK:  cpu time      1.1683: real time      1.1755
    SETDIJ:  cpu time      0.0280: real time      0.0280
     EDDAV:  cpu time    124.0670: real time    125.1449
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.3803: real time      4.4125
    MIXING:  cpu time      0.1857: real time      0.1871
    --------------------------------------------
      LOOP:  cpu time    129.8301: real time    130.9488

 eigenvalue-minimisations  :  3448
 total energy-change (2. order) : 0.1303632E-01  (-0.1941150E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0744522 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.939686      0.000000     -1.778639 electrons x Angstroem
 Tr[quadrupol]     -2454.427216

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160095 eV
 added-field ion interaction         34.688513 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22240E+00    rms(broyden)= 0.22240E+00
  rms(prec ) = 0.28820E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1774
  5.4290  3.5763  2.7402  2.5584  2.2449  2.2276  2.0124  2.0124  1.8785  1.8047
  1.8047  1.4404  1.4404  1.1196  1.1196  1.2731  1.2491  0.5851  0.5851  0.1132
  0.1132  0.0366  0.0366  0.0181  0.1156  0.2138  0.2138  0.1695  0.6907  0.6907
  0.9031  0.9031  0.5296  0.5296  0.4867  0.9757  0.9757  0.7563  0.7563  0.7682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.58191792
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275640.01413911
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.23831407
  PAW double counting   =     21579.24498898   -21629.05200005
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3141.38384354
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.31490243 eV

  energy without entropy =     -474.31490243  energy(sigma->0) =     -474.31490243


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




--------------------------------------- Iteration      1(  87)  ---------------------------------------


    POTLOK:  cpu time      1.1702: real time      1.1772
    SETDIJ:  cpu time      0.0265: real time      0.0266
     EDDAV:  cpu time    149.7468: real time    151.0559
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3760: real time      4.4079
    MIXING:  cpu time      0.1830: real time      0.1839
    --------------------------------------------
      LOOP:  cpu time    155.5029: real time    156.8520

 eigenvalue-minimisations  :  4368
 total energy-change (2. order) : 0.5351299E-01  (-0.6998099E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0734299 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.946137      0.000000     -1.790849 electrons x Angstroem
 Tr[quadrupol]     -2454.579049

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162301 eV
 added-field ion interaction         34.926650 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22104E+00    rms(broyden)= 0.22104E+00
  rms(prec ) = 0.28682E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1807
  5.4278  3.5798  2.8352  2.5570  2.2599  2.2310  2.0803  2.0803  1.8150  1.8150
  1.8366  1.4171  1.4171  1.6427  1.1189  1.1189  1.1859  0.5608  0.5608  0.1111
  0.1111  0.0520  0.0520  0.0177  0.1407  0.1407  0.2309  0.2309  0.9641  0.9641
  0.6928  0.6928  1.0543  0.5126  0.5126  0.8633  0.8633  0.7559  0.7559  0.5249
  0.6239

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.81784918
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275641.38060845
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.24986171
  PAW double counting   =     21580.13165420   -21629.93962164
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3140.21038374
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.26138943 eV

  energy without entropy =     -474.26138943  energy(sigma->0) =     -474.26138943


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




--------------------------------------- Iteration      1(  88)  ---------------------------------------


    POTLOK:  cpu time      1.1696: real time      1.1768
    SETDIJ:  cpu time      0.0359: real time      0.0360
     EDDAV:  cpu time    120.3168: real time    121.4018
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      4.3869: real time      4.4200
    MIXING:  cpu time      0.1873: real time      0.1891
    --------------------------------------------
      LOOP:  cpu time    126.0973: real time    127.2246

 eigenvalue-minimisations  :  3304
 total energy-change (2. order) :-0.6326554E-04  (-0.2227353E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0735147 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.946132      0.000000     -1.790842 electrons x Angstroem
 Tr[quadrupol]     -2454.578841

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162299 eV
 added-field ion interaction         34.926500 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22062E+00    rms(broyden)= 0.22062E+00
  rms(prec ) = 0.28647E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1558
  5.4171  3.5691  2.8362  2.5793  2.2462  2.2462  2.0712  2.0712  1.8489  1.8489
  1.8233  1.6370  1.2800  1.2800  1.1994  1.1994  1.2577  1.0908  0.9779  0.9779
  0.5302  0.5302  0.1084  0.1084  0.0545  0.0545  0.0011  0.0187  0.1393  0.1393
  0.2527  0.2527  0.6867  0.6867  0.5072  0.5072  0.9417  0.8983  0.7507  0.7507
  0.5455  0.6202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.81770071
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275641.37926286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.24985664
  PAW double counting   =     21580.13134644   -21629.93931429
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3140.21163865
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.26145270 eV

  energy without entropy =     -474.26145270  energy(sigma->0) =     -474.26145270


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




--------------------------------------- Iteration      1(  89)  ---------------------------------------


    POTLOK:  cpu time      1.1704: real time      1.1786
    SETDIJ:  cpu time      0.0232: real time      0.0233
     EDDAV:  cpu time    133.5146: real time    134.6726
       DOS:  cpu time      0.0033: real time      0.0034
    CHARGE:  cpu time      4.3773: real time      4.4094
    MIXING:  cpu time      0.1973: real time      0.1985
    --------------------------------------------
      LOOP:  cpu time    139.2861: real time    140.4859

 eigenvalue-minimisations  :  3784
 total energy-change (2. order) : 0.3228544E-02  (-0.2025065E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0734608 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.946172      0.000000     -1.790916 electrons x Angstroem
 Tr[quadrupol]     -2454.609612

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162313 eV
 added-field ion interaction         34.927958 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22064E+00    rms(broyden)= 0.22064E+00
  rms(prec ) = 0.28646E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1539
  5.4220  3.6491  2.6762  2.4374  2.2466  2.2466  2.1072  2.1072  2.0166  2.0166
  1.7297  1.7297  1.2398  1.2398  1.2558  1.2558  1.2626  1.0702  1.0702  1.1045
  0.5676  0.5676  0.8043  0.8043  0.1025  0.1025  0.0016  0.0526  0.0526  0.0198
  0.2016  0.2016  0.1280  0.8332  0.8332  0.5632  0.5632  0.7409  0.6623  0.6623
  0.3834  0.3834  0.5036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.81914467
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275641.50535674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.25112194
  PAW double counting   =     21579.79332004   -21629.60088262
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3140.08543074
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.25822416 eV

  energy without entropy =     -474.25822416  energy(sigma->0) =     -474.25822416


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




--------------------------------------- Iteration      1(  90)  ---------------------------------------


    POTLOK:  cpu time      1.1703: real time      1.1774
    SETDIJ:  cpu time      0.0304: real time      0.0305
     EDDAV:  cpu time    113.4499: real time    114.4337
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.3594: real time      4.3970
    MIXING:  cpu time      0.2009: real time      0.2021
    --------------------------------------------
      LOOP:  cpu time    119.2118: real time    120.2415

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) :-0.2003610E-03  (-0.6718146E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0734827 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.946120      0.000000     -1.790817 electrons x Angstroem
 Tr[quadrupol]     -2454.611158

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162295 eV
 added-field ion interaction         34.926025 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22060E+00    rms(broyden)= 0.22060E+00
  rms(prec ) = 0.28643E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1340
  5.4261  3.6586  2.6775  2.4264  2.2482  2.2482  2.1389  2.1389  2.0150  2.0150
  1.7133  1.7133  1.3355  1.3355  1.1648  1.1648  1.2665  1.0640  1.0640  0.8421
  0.8421  0.5657  0.5657  0.2471  0.2471  0.1046  0.1046  0.0059  0.0540  0.0540
  0.0208  0.0839  0.1164  1.1010  0.3700  0.3700  0.5684  0.5684  0.5434  0.6718
  0.6718  0.8098  0.8098  0.7414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.81722925
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275641.50922193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.25111398
  PAW double counting   =     21579.74420750   -21629.55170989
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3140.07990274
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.25842452 eV

  energy without entropy =     -474.25842452  energy(sigma->0) =     -474.25842452


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




--------------------------------------- Iteration      1(  91)  ---------------------------------------


    POTLOK:  cpu time      1.1689: real time      1.1773
    SETDIJ:  cpu time      0.0251: real time      0.0253
     EDDAV:  cpu time    109.4074: real time    110.4086
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.3741: real time      4.4094
    MIXING:  cpu time      0.1871: real time      0.1883
    --------------------------------------------
      LOOP:  cpu time    115.1632: real time    116.2095

 eigenvalue-minimisations  :  2912
 total energy-change (2. order) :-0.1985545E-02  (-0.6533814E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0734643 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.945819      0.000000     -1.790249 electrons x Angstroem
 Tr[quadrupol]     -2454.618485

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162192 eV
 added-field ion interaction         34.914943 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22072E+00    rms(broyden)= 0.22072E+00
  rms(prec ) = 0.28653E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1561
  3.2985  3.2985  2.9424  2.5013  2.1110  2.1110  2.3650  2.2422  2.0695  2.0695
  1.6230  1.6230  1.6975  1.6975  1.2226  1.2226  0.6120  0.6120  0.0599  0.0599
  0.0518  0.0518  0.0031  0.0305  0.1168  0.2594  0.2594  0.4770  0.4770  0.6493
  0.6493  1.1396  1.0185  1.0185  0.8124  0.8124  0.6450  0.7540  0.7540  0.8260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.80625076
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275641.56023916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.25014304
  PAW double counting   =     21579.82070358   -21629.62841657
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3140.01871101
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.26041006 eV

  energy without entropy =     -474.26041006  energy(sigma->0) =     -474.26041006


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




--------------------------------------- Iteration      1(  92)  ---------------------------------------


    POTLOK:  cpu time      1.1716: real time      1.1788
    SETDIJ:  cpu time      0.0247: real time      0.0249
     EDDAV:  cpu time    133.5507: real time    134.7066
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.3804: real time      4.4116
    MIXING:  cpu time      0.1826: real time      0.1836
    --------------------------------------------
      LOOP:  cpu time    139.3106: real time    140.5061

 eigenvalue-minimisations  :  3792
 total energy-change (2. order) : 0.5366020E-01  (-0.3581658E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0676634 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.960625      0.000000     -1.818272 electrons x Angstroem
 Tr[quadrupol]     -2454.426288

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167309 eV
 added-field ion interaction         35.461476 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23135E+00    rms(broyden)= 0.23135E+00
  rms(prec ) = 0.29418E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1608
  3.3845  3.3845  2.9451  2.5102  2.1418  2.1418  2.2811  2.2414  2.1489  2.0576
  1.8096  1.8096  1.6685  1.6685  1.2138  1.2138  0.7316  0.7316  1.1882  1.1882
  0.0736  0.0736  0.0514  0.0514  0.0270  0.0001  0.1167  0.2579  0.2579  0.3756
  0.3756  0.6432  0.6432  0.5163  0.9035  0.9035  0.8140  0.8140  0.7490  0.7490
  0.7352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       127.34766577
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275642.38724191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.26215043
  PAW double counting   =     21598.29088253   -21648.12357246
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3139.66649353
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.20674986 eV

  energy without entropy =     -474.20674986  energy(sigma->0) =     -474.20674986


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




--------------------------------------- Iteration      1(  93)  ---------------------------------------


    POTLOK:  cpu time      1.1708: real time      1.1779
    SETDIJ:  cpu time      0.0330: real time      0.0331
     EDDAV:  cpu time    118.3126: real time    119.4042
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.3691: real time      4.4014
    MIXING:  cpu time      0.1894: real time      0.1904
    --------------------------------------------
      LOOP:  cpu time    124.0759: real time    125.2080

 eigenvalue-minimisations  :  3232
 total energy-change (2. order) : 0.3949298E-01  (-0.4445744E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0683727 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.961707      0.000000     -1.820322 electrons x Angstroem
 Tr[quadrupol]     -2455.087608

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167687 eV
 added-field ion interaction         35.501445 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23596E+00    rms(broyden)= 0.23596E+00
  rms(prec ) = 0.29763E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1548
  3.4493  3.4493  2.8903  2.5068  2.1774  2.1774  2.2429  2.2221  2.2221  2.0297
  1.8990  1.8990  1.6345  1.6345  1.2101  1.2101  1.2218  1.2218  0.7370  0.7370
  0.3888  0.3888  0.0589  0.0589  0.0495  0.0495  0.0022  0.0303  0.1253  0.2628
  0.2628  0.6540  0.6540  0.5427  0.5427  0.9109  0.9109  0.8073  0.8073  0.7356
  0.7356  0.7497

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       127.38725770
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275645.59795812
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.24228241
  PAW double counting   =     21599.72627870   -21649.55811870
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3136.43685817
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.16725689 eV

  energy without entropy =     -474.16725689  energy(sigma->0) =     -474.16725689


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




--------------------------------------- Iteration      1(  94)  ---------------------------------------


    POTLOK:  cpu time      1.1708: real time      1.1779
    SETDIJ:  cpu time      0.0241: real time      0.0242
     EDDAV:  cpu time    132.4425: real time    133.6313
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.3683: real time      4.4076
    MIXING:  cpu time      0.1921: real time      0.1936
    --------------------------------------------
      LOOP:  cpu time    138.1985: real time    139.4353

 eigenvalue-minimisations  :  3728
 total energy-change (2. order) : 0.3003789E-01  (-0.1209864E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0682399 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.962796      0.000000     -1.822383 electrons x Angstroem
 Tr[quadrupol]     -2455.487250

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168067 eV
 added-field ion interaction         35.541645 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23699E+00    rms(broyden)= 0.23699E+00
  rms(prec ) = 0.29824E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1516
  3.3459  3.3459  2.8606  2.5101  2.1767  2.1767  2.2943  2.2943  2.2401  2.0515
  1.9177  1.9177  1.6317  1.6317  0.8731  0.8731  1.2094  1.2094  1.2298  1.2298
  0.4383  0.4383  0.1200  0.1200  0.0497  0.0497  0.0027  0.0254  0.1330  0.2250
  0.2250  0.5442  0.5442  0.6374  0.6374  0.5886  0.7856  0.7856  0.7285  0.7285
  0.9381  0.8764  0.8764

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       127.42707768
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275647.68122463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.23749217
  PAW double counting   =     21599.68655030   -21649.51665330
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3134.36032051
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.13721900 eV

  energy without entropy =     -474.13721900  energy(sigma->0) =     -474.13721900


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




--------------------------------------- Iteration      1(  95)  ---------------------------------------


    POTLOK:  cpu time      1.1736: real time      1.1802
    SETDIJ:  cpu time      0.0215: real time      0.0215
     EDDAV:  cpu time    129.3532: real time    130.5388
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.3647: real time      4.4056
    MIXING:  cpu time      0.1958: real time      0.1982
    --------------------------------------------
      LOOP:  cpu time    135.1093: real time    136.3449

 eigenvalue-minimisations  :  3616
 total energy-change (2. order) : 0.2444088E-01  (-0.1089992E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0684120 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.962529      0.000000     -1.821876 electrons x Angstroem
 Tr[quadrupol]     -2456.103104

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167973 eV
 added-field ion interaction         35.531766 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24136E+00    rms(broyden)= 0.24136E+00
  rms(prec ) = 0.30160E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1786
  3.0265  3.0265  3.0116  2.5839  2.5839  2.4788  2.3005  2.3005  2.2411  2.1630
  1.9776  1.9082  1.9082  1.4770  1.4770  1.4069  1.4069  1.0136  1.0136  0.0686
  0.0686  0.0464  0.0464  0.0034  0.0233  0.6290  0.6290  0.4436  0.4436  0.1361
  0.2579  0.2579  1.1249  1.0584  0.6380  0.6380  0.9513  0.7824  0.7824  0.6015
  0.6015  0.8374  0.7411  0.7411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       127.41729241
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275650.77895076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.21704175
  PAW double counting   =     21601.11486425   -21650.94455378
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3131.20833130
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.11277812 eV

  energy without entropy =     -474.11277812  energy(sigma->0) =     -474.11277812


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




--------------------------------------- Iteration      1(  96)  ---------------------------------------


    POTLOK:  cpu time      1.1710: real time      1.1800
    SETDIJ:  cpu time      0.0243: real time      0.0244
     EDDAV:  cpu time    132.4036: real time    133.5848
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      4.3684: real time      4.4056
    MIXING:  cpu time      0.1895: real time      0.1905
    --------------------------------------------
      LOOP:  cpu time    138.1654: real time    139.3939

 eigenvalue-minimisations  :  3736
 total energy-change (2. order) : 0.1096804E-01  (-0.1262581E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0690496 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.961800      0.000000     -1.820498 electrons x Angstroem
 Tr[quadrupol]     -2456.530514

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167719 eV
 added-field ion interaction         35.504882 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24554E+00    rms(broyden)= 0.24554E+00
  rms(prec ) = 0.30491E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1442
  2.7673  2.7673  2.6500  2.5984  2.2990  2.2990  2.3502  2.2274  2.1704  1.7587
  1.7587  1.6592  1.6592  1.5547  1.3855  1.3855  0.3011  0.3011  1.0154  1.0154
  1.0609  1.0609  0.0592  0.0592  0.0100  0.0083  0.0512  0.0772  0.2867  0.3639
  0.3639  0.7210  0.7210  0.6876  0.6876  0.8006  0.8006  0.7326  0.7326  0.5574

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       127.39066220
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275652.73054593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.19743955
  PAW double counting   =     21602.66709942   -21652.49726767
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3129.19905695
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.10181009 eV

  energy without entropy =     -474.10181009  energy(sigma->0) =     -474.10181009


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




--------------------------------------- Iteration      1(  97)  ---------------------------------------


    POTLOK:  cpu time      1.1694: real time      1.1768
    SETDIJ:  cpu time      0.0252: real time      0.0252
     EDDAV:  cpu time    122.8155: real time    123.8982
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.3863: real time      4.4189
    MIXING:  cpu time      0.1808: real time      0.1817
    --------------------------------------------
      LOOP:  cpu time    128.5779: real time    129.7017

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) :-0.1159324E-01  (-0.2003448E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0690473 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.965042      0.000000     -1.826634 electrons x Angstroem
 Tr[quadrupol]     -2455.730981

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168852 eV
 added-field ion interaction         35.624563 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23748E+00    rms(broyden)= 0.23748E+00
  rms(prec ) = 0.29851E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1606
  3.0982  2.5199  2.5199  2.4037  2.4037  2.5267  2.3417  2.2247  2.2247  1.7633
  1.7633  1.8010  1.6764  1.6764  1.5531  1.5531  0.9346  0.9346  0.1054  0.1054
  0.0534  0.0534  0.0042  0.0131  0.0528  1.0536  1.0536  1.0735  0.3644  0.3644
  0.4066  0.4066  0.6258  0.6258  0.9692  0.8571  0.8571  0.7043  0.7043  0.7190
  0.4915

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       127.50921083
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275648.97946447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.22580531
  PAW double counting   =     21601.53482143   -21651.36381086
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3133.10982486
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.11340333 eV

  energy without entropy =     -474.11340333  energy(sigma->0) =     -474.11340333


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




--------------------------------------- Iteration      1(  98)  ---------------------------------------


    POTLOK:  cpu time      1.1696: real time      1.1768
    SETDIJ:  cpu time      0.0271: real time      0.0271
     EDDAV:  cpu time    120.2221: real time    121.3032
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      4.3637: real time      4.3994
    MIXING:  cpu time      0.1869: real time      0.1883
    --------------------------------------------
      LOOP:  cpu time    125.9704: real time    127.0958

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) :-0.4752657E-01  (-0.2028346E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0697934 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.957754      0.000000     -1.812839 electrons x Angstroem
 Tr[quadrupol]     -2456.158966

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166311 eV
 added-field ion interaction         35.355515 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24725E+00    rms(broyden)= 0.24725E+00
  rms(prec ) = 0.30660E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1786
  3.5609  2.6162  2.6162  2.4659  2.4338  2.4338  2.2680  2.1172  1.8986  1.8986
  1.7932  1.7932  1.7720  1.5299  1.5299  1.5795  1.2147  1.2147  0.1751  0.1751
  0.0569  0.0569  0.0018  0.0117  0.0538  0.2990  0.2990  0.2643  0.6627  0.6627
  1.1024  1.1024  0.9056  0.9056  0.8952  0.8952  0.7325  0.7325  0.5818  0.5818
  0.7364  0.8746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       127.24270397
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275650.51437864
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.18418574
  PAW double counting   =     21604.97913413   -21654.81285788
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3131.30957653
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.16092990 eV

  energy without entropy =     -474.16092990  energy(sigma->0) =     -474.16092990


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




--------------------------------------- Iteration      1(  99)  ---------------------------------------


    POTLOK:  cpu time      1.1682: real time      1.1778
    SETDIJ:  cpu time      0.0244: real time      0.0245
     EDDAV:  cpu time    125.6207: real time    126.7402
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3781: real time      4.4099
    MIXING:  cpu time      0.1993: real time      0.2004
    --------------------------------------------
      LOOP:  cpu time    131.3912: real time    132.5535

 eigenvalue-minimisations  :  3488
 total energy-change (2. order) : 0.9144710E-03  (-0.4472084E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0698513 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.957919      0.000000     -1.813151 electrons x Angstroem
 Tr[quadrupol]     -2456.147713

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166368 eV
 added-field ion interaction         35.361598 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24774E+00    rms(broyden)= 0.24774E+00
  rms(prec ) = 0.30703E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1442
  3.5089  2.5694  2.5694  2.5124  2.4094  2.4094  2.2872  1.7257  1.7257  2.0989
  1.7695  1.7695  1.7744  1.5484  1.5484  1.4998  1.2567  1.2567  1.2265  1.0908
  0.9731  0.9731  0.6382  0.6382  0.8958  0.8383  0.8383  0.7529  0.7529  0.7134
  0.5866  0.5866  0.2812  0.2812  0.2626  0.2163  0.2163  0.0576  0.0576  0.0590
  0.0101  0.0101  0.0034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       127.24872974
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275650.46912274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.18505648
  PAW double counting   =     21604.91106184   -21654.74473315
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3131.36086690
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.16001543 eV

  energy without entropy =     -474.16001543  energy(sigma->0) =     -474.16001543


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




--------------------------------------- Iteration      1( 100)  ---------------------------------------


    POTLOK:  cpu time      1.1689: real time      1.1765
    SETDIJ:  cpu time      0.0243: real time      0.0244
     EDDAV:  cpu time    125.0211: real time    126.1360
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.3774: real time      4.4103
    MIXING:  cpu time      0.2000: real time      0.2016
    --------------------------------------------
      LOOP:  cpu time    130.7925: real time    131.9498

 eigenvalue-minimisations  :  3456
 total energy-change (2. order) : 0.1461163E-01  (-0.3568588E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0698072 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.958213      0.000000     -1.813707 electrons x Angstroem
 Tr[quadrupol]     -2456.523621

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166470 eV
 added-field ion interaction         35.372452 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25091E+00    rms(broyden)= 0.25091E+00
  rms(prec ) = 0.30953E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1623
  3.5578  2.6848  2.6848  2.6910  2.3965  2.3965  2.3544  2.0345  2.0345  2.0757
  1.7744  1.7185  1.7185  1.5696  1.4827  1.4827  1.3133  1.3133  1.1053  1.1053
  1.2071  0.0642  0.0193  0.0550  0.0550  0.0112  0.0542  0.1298  0.1298  0.4796
  0.4796  0.7236  0.7236  0.2715  0.8883  0.8883  0.5393  0.5393  0.5696  0.5696
  0.8888  0.8888  0.7355  0.7355

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       127.25948077
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275652.45559549
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.17261050
  PAW double counting   =     21605.60436905   -21655.43900773
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3129.35712019
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.14540380 eV

  energy without entropy =     -474.14540380  energy(sigma->0) =     -474.14540380


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




--------------------------------------- Iteration      1( 101)  ---------------------------------------


    POTLOK:  cpu time      1.1698: real time      1.1773
    SETDIJ:  cpu time      0.0313: real time      0.0314
     EDDAV:  cpu time    115.0309: real time    116.0917
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3696: real time      4.3991
    MIXING:  cpu time      0.1929: real time      0.1942
    --------------------------------------------
      LOOP:  cpu time    120.7950: real time    121.8942

 eigenvalue-minimisations  :  3112
 total energy-change (2. order) :-0.1048312E-01  (-0.1307368E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0700804 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.957318      0.000000     -1.812013 electrons x Angstroem
 Tr[quadrupol]     -2456.412272

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166160 eV
 added-field ion interaction         35.339405 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25044E+00    rms(broyden)= 0.25044E+00
  rms(prec ) = 0.30919E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1334
  3.3608  2.2345  2.2345  2.4074  2.4074  2.4216  2.4216  2.2836  1.9919  1.5310
  1.5310  1.8095  1.8095  1.5437  1.5437  0.2548  1.2912  1.2912  0.9527  0.9527
  0.8070  0.8070  0.1243  0.1243  0.0500  0.0500  0.0057  0.0057  0.0412  0.1724
  0.3066  0.9701  0.8234  0.8234  0.6590  0.6590  0.6570  0.6570  0.6736  0.6446

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       127.22674470
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275651.79692185
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.17518478
  PAW double counting   =     21605.72187297   -21655.55614149
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3129.99648534
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.15588692 eV

  energy without entropy =     -474.15588692  energy(sigma->0) =     -474.15588692


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




--------------------------------------- Iteration      1( 102)  ---------------------------------------


    POTLOK:  cpu time      1.1688: real time      1.1786
    SETDIJ:  cpu time      0.0248: real time      0.0249
     EDDAV:  cpu time    123.6997: real time    124.8157
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.3821: real time      4.4149
    MIXING:  cpu time      0.1822: real time      0.1833
    --------------------------------------------
      LOOP:  cpu time    129.4583: real time    130.6181

 eigenvalue-minimisations  :  3424
 total energy-change (2. order) : 0.4544658E-01  (-0.1559931E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0684692 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.968962      0.000000     -1.834054 electrons x Angstroem
 Tr[quadrupol]     -2454.659687

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170226 eV
 added-field ion interaction         35.769265 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22763E+00    rms(broyden)= 0.22763E+00
  rms(prec ) = 0.29074E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1267
  3.3680  2.2679  2.2679  2.4227  2.4227  2.3502  2.3502  2.2748  1.9887  1.9887
  1.3661  1.3661  1.8462  0.4073  1.5511  1.5511  1.4343  1.4343  0.7742  0.7742
  0.6016  0.6016  0.1114  0.1114  0.0481  0.0481  0.0111  0.0111  0.0428  0.2322
  0.2322  1.0754  0.9829  0.9829  0.6119  0.6119  0.7217  0.7217  0.6998  0.6998
  0.8273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       127.65253838
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275643.16893662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.29523512
  PAW double counting   =     21597.26094810   -21647.08362287
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3139.13646175
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.11044034 eV

  energy without entropy =     -474.11044034  energy(sigma->0) =     -474.11044034


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




--------------------------------------- Iteration      1( 103)  ---------------------------------------


    POTLOK:  cpu time      1.1705: real time      1.1775
    SETDIJ:  cpu time      0.0332: real time      0.0333
     EDDAV:  cpu time    121.6528: real time    122.7039
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3722: real time      4.4048
    MIXING:  cpu time      0.1874: real time      0.1887
    --------------------------------------------
      LOOP:  cpu time    127.4165: real time    128.5087

 eigenvalue-minimisations  :  3352
 total energy-change (2. order) :-0.5511453E-02  (-0.4181313E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0681588 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.968576      0.000000     -1.833322 electrons x Angstroem
 Tr[quadrupol]     -2454.585705

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170091 eV
 added-field ion interaction         35.754988 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22691E+00    rms(broyden)= 0.22691E+00
  rms(prec ) = 0.29018E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1040
  3.2211  2.2795  2.2795  2.4001  2.4001  2.4068  2.4068  2.2732  2.0111  2.0111
  1.8629  1.3407  1.3407  1.5341  1.5341  0.4805  1.4214  1.4214  1.1288  1.1288
  0.7902  0.7902  0.5666  0.5666  0.9280  0.7352  0.7352  0.7387  0.6807  0.6807
  0.5924  0.5924  0.1540  0.1540  0.2225  0.2225  0.1724  0.0572  0.0572  0.0114
  0.0057  0.0298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       127.63839690
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275642.72667741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.29766372
  PAW double counting   =     21597.40607279   -21647.22851707
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3139.57275002
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.11595179 eV

  energy without entropy =     -474.11595179  energy(sigma->0) =     -474.11595179


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




--------------------------------------- Iteration      1( 104)  ---------------------------------------


    POTLOK:  cpu time      1.1703: real time      1.1774
    SETDIJ:  cpu time      0.0261: real time      0.0262
     EDDAV:  cpu time    142.9836: real time    144.2729
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      4.3961: real time      4.4294
    MIXING:  cpu time      0.1953: real time      0.1966
    --------------------------------------------
      LOOP:  cpu time    148.7750: real time    150.1060

 eigenvalue-minimisations  :  4112
 total energy-change (2. order) :-0.2078384E-01  (-0.2211582E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0684914 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.966616      0.000000     -1.829613 electrons x Angstroem
 Tr[quadrupol]     -2454.449642

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169403 eV
 added-field ion interaction         35.682656 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22729E+00    rms(broyden)= 0.22729E+00
  rms(prec ) = 0.29060E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1222
  3.3952  2.5640  2.5640  2.4079  2.4079  2.4139  2.4139  2.2818  0.9820  0.9820
  2.0116  2.0116  1.8783  1.5521  1.5521  1.4528  1.4528  1.1622  1.1622  0.8336
  0.8336  1.1068  1.1068  0.5003  0.5003  0.0496  0.0496  0.0663  0.0663  0.0040
  0.0253  0.1142  0.1142  0.2425  0.2425  0.9399  0.5975  0.5975  0.7289  0.7289
  0.6866  0.6866  0.7849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       127.56675308
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275641.91609293
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.29876255
  PAW double counting   =     21598.35173438   -21648.17437679
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3140.33337522
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.13673563 eV

  energy without entropy =     -474.13673563  energy(sigma->0) =     -474.13673563


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




--------------------------------------- Iteration      1( 105)  ---------------------------------------


    POTLOK:  cpu time      1.1689: real time      1.1759
    SETDIJ:  cpu time      0.0263: real time      0.0264
     EDDAV:  cpu time    133.4033: real time    134.5870
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.3840: real time      4.4176
    MIXING:  cpu time      0.2041: real time      0.2054
    --------------------------------------------
      LOOP:  cpu time    139.1872: real time    140.4129

 eigenvalue-minimisations  :  3776
 total energy-change (2. order) :-0.1030961E+00  (-0.4422633E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0711509 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.954715      0.000000     -1.807086 electrons x Angstroem
 Tr[quadrupol]     -2454.061543

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.165257 eV
 added-field ion interaction         35.243320 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23215E+00    rms(broyden)= 0.23215E+00
  rms(prec ) = 0.29506E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1203
  3.4317  2.6620  2.6620  2.4358  2.4358  2.4079  2.4079  0.9959  0.9959  2.2657
  2.0585  2.0585  1.8784  1.6164  1.6164  1.5914  1.1709  1.1709  1.2634  1.2634
  0.8581  0.8581  1.1344  0.9268  0.5312  0.5312  0.7458  0.7458  0.7724  0.6494
  0.6494  0.6074  0.6074  0.2503  0.2503  0.2574  0.0515  0.0515  0.0727  0.0727
  0.0122  0.0122  0.1066  0.1475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       127.13156216
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275639.33860601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.29404495
  PAW double counting   =     21603.74921983   -21653.57093133
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3142.57498065
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.23983174 eV

  energy without entropy =     -474.23983174  energy(sigma->0) =     -474.23983174


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




--------------------------------------- Iteration      1( 106)  ---------------------------------------


    POTLOK:  cpu time      1.1696: real time      1.1770
    SETDIJ:  cpu time      0.0252: real time      0.0253
     EDDAV:  cpu time    123.0443: real time    124.1254
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3933: real time      4.4266
    MIXING:  cpu time      0.1991: real time      0.2001
    --------------------------------------------
      LOOP:  cpu time    128.8318: real time    129.9547

 eigenvalue-minimisations  :  3424
 total energy-change (2. order) :-0.2466353E-01  (-0.2025922E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0706214 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.951269      0.000000     -1.800565 electrons x Angstroem
 Tr[quadrupol]     -2454.050034

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.164067 eV
 added-field ion interaction         35.116132 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23499E+00    rms(broyden)= 0.23499E+00
  rms(prec ) = 0.29751E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0637
  2.4657  2.4657  2.6297  2.6297  2.5010  1.2916  1.2916  2.1623  2.1623  2.1154
  1.8046  1.8046  1.6379  1.5069  1.4011  1.4011  1.1762  1.1762  0.8404  0.8404
  0.9431  0.5941  0.5941  0.7545  0.6971  0.6971  0.5923  0.5923  0.2883  0.2883
  0.3709  0.2759  0.0908  0.1202  0.1202  0.0716  0.0716  0.0129  0.0110  0.0573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       127.00556516
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275639.19271914
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.29020953
  PAW double counting   =     21605.29484946   -21655.11593252
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3142.61632707
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.26449528 eV

  energy without entropy =     -474.26449528  energy(sigma->0) =     -474.26449528


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




--------------------------------------- Iteration      1( 107)  ---------------------------------------


    POTLOK:  cpu time      1.1760: real time      1.1856
    SETDIJ:  cpu time      0.0248: real time      0.0249
     EDDAV:  cpu time    118.7307: real time    119.7770
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.3715: real time      4.4030
    MIXING:  cpu time      0.1822: real time      0.1865
    --------------------------------------------
      LOOP:  cpu time    124.4859: real time    125.5778

 eigenvalue-minimisations  :  3272
 total energy-change (2. order) : 0.3806809E-01  (-0.3972102E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0691860 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.961368      0.000000     -1.819680 electrons x Angstroem
 Tr[quadrupol]     -2453.134133

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167569 eV
 added-field ion interaction         35.488933 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22422E+00    rms(broyden)= 0.22422E+00
  rms(prec ) = 0.28885E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0729
  2.5654  2.5654  2.5983  2.5983  1.3169  1.3169  2.4900  2.1135  2.1135  2.1427
  2.1106  1.7738  1.7220  1.7220  1.3395  1.3395  1.3038  0.8136  0.8136  1.1252
  1.1252  0.5642  0.5642  0.8039  0.7026  0.7026  0.5983  0.5983  0.5484  0.4031
  0.4031  0.1370  0.3237  0.2082  0.0966  0.0966  0.0624  0.0624  0.0067  0.0110
  0.0857

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       127.37486445
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275636.64633210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.35645475
  PAW double counting   =     21605.75976314   -21655.57362531
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3145.56741141
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.22642718 eV

  energy without entropy =     -474.22642718  energy(sigma->0) =     -474.22642718


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




--------------------------------------- Iteration      1( 108)  ---------------------------------------


    POTLOK:  cpu time      1.1691: real time      1.1770
    SETDIJ:  cpu time      0.0257: real time      0.0258
     EDDAV:  cpu time    129.9974: real time    131.1292
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3727: real time      4.4058
    MIXING:  cpu time      0.1840: real time      0.1856
    --------------------------------------------
      LOOP:  cpu time    135.7494: real time    136.9239

 eigenvalue-minimisations  :  3648
 total energy-change (2. order) : 0.1939730E-01  (-0.1496078E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0693163 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.963700      0.000000     -1.824093 electrons x Angstroem
 Tr[quadrupol]     -2453.224845

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168382 eV
 added-field ion interaction         35.575002 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22523E+00    rms(broyden)= 0.22523E+00
  rms(prec ) = 0.28955E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0689
  2.7989  2.7989  1.3951  1.3951  2.4821  2.3656  2.3656  2.2283  2.2283  2.0543
  2.0543  1.7957  1.7185  1.7185  1.4056  1.4056  1.3274  0.9061  0.9061  1.1269
  1.1269  0.8065  0.3242  0.3242  0.6900  0.6900  0.6256  0.6256  0.5646  0.5646
  0.4713  0.4713  0.3180  0.3180  0.1251  0.1251  0.0656  0.0656  0.0150  0.0074
  0.0458  0.0458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       127.46011974
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275637.53654078
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.35762612
  PAW double counting   =     21607.73794395   -21657.55052437
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3144.74551385
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.20702989 eV

  energy without entropy =     -474.20702989  energy(sigma->0) =     -474.20702989


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




--------------------------------------- Iteration      1( 109)  ---------------------------------------


    POTLOK:  cpu time      1.1736: real time      1.1816
    SETDIJ:  cpu time      0.0316: real time      0.0317
     EDDAV:  cpu time    124.3462: real time    125.4531
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3591: real time      4.3918
    MIXING:  cpu time      0.2002: real time      0.2012
    --------------------------------------------
      LOOP:  cpu time    130.1112: real time    131.2599

 eigenvalue-minimisations  :  3432
 total energy-change (2. order) :-0.3620744E-02  (-0.1129185E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0693856 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.963342      0.000000     -1.823416 electrons x Angstroem
 Tr[quadrupol]     -2453.197415

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168257 eV
 added-field ion interaction         35.561796 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22518E+00    rms(broyden)= 0.22518E+00
  rms(prec ) = 0.28953E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0510
  2.8064  2.8064  1.3808  1.3808  2.5388  2.3033  2.3033  2.2351  2.2351  2.1277
  1.9475  1.8413  1.7713  1.7713  1.3892  1.3892  1.3175  0.9096  0.9096  1.1168
  1.1168  0.8332  0.6939  0.6939  0.6028  0.6028  0.6174  0.6174  0.4707  0.4707
  0.3209  0.3209  0.2998  0.2998  0.0866  0.1252  0.1252  0.0562  0.0562  0.0005
  0.0171  0.1417  0.1417

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       127.44703863
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275637.36765662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.35810967
  PAW double counting   =     21607.69428772   -21657.50691671
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3144.90537262
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.21065063 eV

  energy without entropy =     -474.21065063  energy(sigma->0) =     -474.21065063


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




--------------------------------------- Iteration      1( 110)  ---------------------------------------


    POTLOK:  cpu time      1.1701: real time      1.1776
    SETDIJ:  cpu time      0.0273: real time      0.0274
     EDDAV:  cpu time    142.2199: real time    143.4586
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.3759: real time      4.4101
    MIXING:  cpu time      0.2003: real time      0.2013
    --------------------------------------------
      LOOP:  cpu time    147.9941: real time    149.2756

 eigenvalue-minimisations  :  4112
 total energy-change (2. order) :-0.1072834E-01  (-0.4004677E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0696225 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.962017      0.000000     -1.820908 electrons x Angstroem
 Tr[quadrupol]     -2453.178647

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167795 eV
 added-field ion interaction         35.512878 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22582E+00    rms(broyden)= 0.22582E+00
  rms(prec ) = 0.29010E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0625
  2.7711  2.7711  1.4936  1.4936  2.3899  2.3899  2.3217  2.2723  2.2723  2.1901
  1.9347  1.8473  1.7789  1.7789  1.0863  1.0863  1.3108  1.3108  1.2805  1.1305
  1.1305  0.6264  0.6264  0.8469  0.5277  0.5277  0.6962  0.6962  0.6017  0.6017
  0.5353  0.5353  0.3739  0.3739  0.3037  0.2187  0.2187  0.0858  0.0858  0.0003
  0.0088  0.0439  0.0439  0.1300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       127.39858291
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275637.22197210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.35614946
  PAW double counting   =     21608.14162340   -21657.95420098
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3145.01142096
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.22137897 eV

  energy without entropy =     -474.22137897  energy(sigma->0) =     -474.22137897


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




--------------------------------------- Iteration      1( 111)  ---------------------------------------


    POTLOK:  cpu time      1.1717: real time      1.1789
    SETDIJ:  cpu time      0.0299: real time      0.0301
     EDDAV:  cpu time    123.5812: real time    124.7025
       DOS:  cpu time      0.0059: real time      0.0060
    CHARGE:  cpu time      4.3775: real time      4.4117
    MIXING:  cpu time      0.1905: real time      0.1917
    --------------------------------------------
      LOOP:  cpu time    129.3567: real time    130.5207

 eigenvalue-minimisations  :  3408
 total energy-change (2. order) :-0.1863286E-02  (-0.1691859E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0695659 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.961755      0.000000     -1.820412 electrons x Angstroem
 Tr[quadrupol]     -2453.182251

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167703 eV
 added-field ion interaction         35.503200 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22609E+00    rms(broyden)= 0.22609E+00
  rms(prec ) = 0.29033E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1025
  3.0291  2.6026  1.5888  1.5888  2.3669  2.3669  2.3560  2.0798  2.0798  2.1046
  1.9466  1.9466  1.5766  1.5766  1.3378  1.3378  0.6953  0.6953  1.1195  1.1195
  0.9997  0.1046  0.1046  0.0081  0.0230  0.0431  0.8055  0.8055  0.1590  0.3407
  0.3407  0.3041  0.3041  0.6687  0.6687  0.4441  0.4441  0.6686  0.6686  0.6803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       127.38899662
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275637.23653976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.35540585
  PAW double counting   =     21608.23668031   -21658.04924918
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3144.98839539
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.22324226 eV

  energy without entropy =     -474.22324226  energy(sigma->0) =     -474.22324226


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




--------------------------------------- Iteration      1( 112)  ---------------------------------------


    POTLOK:  cpu time      1.1687: real time      1.1772
    SETDIJ:  cpu time      0.0270: real time      0.0271
     EDDAV:  cpu time    149.8923: real time    151.2657
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.4216: real time      4.4569
    MIXING:  cpu time      0.1821: real time      0.1833
    --------------------------------------------
      LOOP:  cpu time    155.6924: real time    157.1109

 eigenvalue-minimisations  :  4344
 total energy-change (2. order) :-0.6683163E+01  (-0.1350758E+00)
 number of electron     240.0000001 magnetization 
 augmentation part        6.7911388 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.246900      0.000000     -2.360135 electrons x Angstroem
 Tr[quadrupol]     -2459.820707

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.281888 eV
 added-field ion interaction         46.029336 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27818E+01    rms(broyden)= 0.27818E+01
  rms(prec ) = 0.35475E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0776
  3.0250  2.6004  1.6375  1.6375  2.3373  2.3373  2.3578  2.1072  2.1072  2.1651
  1.9191  1.9191  1.5248  1.5248  1.3527  1.3527  0.6847  0.6847  1.1079  1.1079
  1.0448  0.8629  0.8629  0.1063  0.1063  0.0080  0.0045  0.0331  0.0547  0.6521
  0.6521  0.1886  0.2916  0.2916  0.3722  0.3722  0.4500  0.4500  0.6826  0.6826
  0.5226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       137.80094837
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275691.89756287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.79106916
  PAW double counting   =     21531.82664673   -21581.60360113
  entropy T*S    EENTRO =        -0.00349073
  eigenvalues    EBANDS =     -3107.89027404
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -480.90640521 eV

  energy without entropy =     -480.90291447  energy(sigma->0) =     -480.90465984


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




--------------------------------------- Iteration      1( 113)  ---------------------------------------


    POTLOK:  cpu time      1.1662: real time      1.1736
    SETDIJ:  cpu time      0.0322: real time      0.0323
     EDDAV:  cpu time    119.7821: real time    120.9125
       DOS:  cpu time      0.0063: real time      0.0063
    CHARGE:  cpu time      4.4735: real time      4.5064
    MIXING:  cpu time      0.1909: real time      0.1924
    --------------------------------------------
      LOOP:  cpu time    125.6512: real time    126.8235

 eigenvalue-minimisations  :  3296
 total energy-change (2. order) : 0.6329177E+01  (-0.1369876E+00)
 number of electron     240.0000000 magnetization 
 augmentation part        6.8811143 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.164555      0.000000     -2.204272 electrons x Angstroem
 Tr[quadrupol]     -2458.298754

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.245886 eV
 added-field ion interaction         42.989568 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13594E+01    rms(broyden)= 0.13594E+01
  rms(prec ) = 0.16636E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0557
  3.0853  1.6340  1.6340  2.5918  2.3413  2.3413  2.3667  2.1651  2.0714  2.0714
  1.9578  1.9578  1.5045  1.5045  1.3538  1.3538  0.6849  0.6849  1.1408  1.1408
  1.0311  0.8548  0.8548  0.6567  0.6567  0.6815  0.6815  0.1086  0.1086  0.0083
  0.0024  0.0517  0.0517  0.0363  0.3713  0.3713  0.4737  0.4737  0.4931  0.2716
  0.2716  0.2435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.79718177
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275682.47811618
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.68523089
  PAW double counting   =     21537.43423682   -21587.22791461
  entropy T*S    EENTRO =        -0.01047800
  eigenvalues    EBANDS =     -3107.84722781
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.57722782 eV

  energy without entropy =     -474.56674982  energy(sigma->0) =     -474.57198882


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




--------------------------------------- Iteration      1( 114)  ---------------------------------------


    POTLOK:  cpu time      1.1705: real time      1.1783
    SETDIJ:  cpu time      0.0247: real time      0.0248
     EDDAV:  cpu time    127.4946: real time    128.6973
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.4323: real time      4.4766
    MIXING:  cpu time      0.1984: real time      0.1996
    --------------------------------------------
      LOOP:  cpu time    133.3213: real time    134.5774

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) :-0.7626791E-02  (-0.1502519E-01)
 number of electron     240.0000000 magnetization 
 augmentation part        6.8672785 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.162547      0.000000     -2.200472 electrons x Angstroem
 Tr[quadrupol]     -2459.289581

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.245039 eV
 added-field ion interaction         42.915467 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11418E+01    rms(broyden)= 0.11418E+01
  rms(prec ) = 0.14462E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0262
  3.0851  2.6366  1.5174  1.5174  2.3604  2.3604  2.3716  2.2068  2.0586  2.0586
  1.9590  1.9590  1.5147  1.5147  1.3335  1.3335  0.6993  0.6993  1.0687  1.0687
  0.9108  0.9108  0.8515  0.7818  0.6585  0.6585  0.6471  0.5174  0.5174  0.4489
  0.4489  0.2897  0.2897  0.1380  0.1380  0.2664  0.1695  0.0461  0.0461  0.0416
  0.0080  0.0066  0.0121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.72392759
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275689.75261286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.66161817
  PAW double counting   =     21534.57048631   -21584.36846571
  entropy T*S    EENTRO =        -0.01109659
  eigenvalues    EBANDS =     -3100.47857083
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.58485461 eV

  energy without entropy =     -474.57375802  energy(sigma->0) =     -474.57930632


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




--------------------------------------- Iteration      1( 115)  ---------------------------------------


    POTLOK:  cpu time      1.1707: real time      1.1795
    SETDIJ:  cpu time      0.0305: real time      0.0307
     EDDAV:  cpu time    130.0857: real time    131.3349
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.4797: real time      4.5177
    MIXING:  cpu time      0.1974: real time      0.2011
    --------------------------------------------
      LOOP:  cpu time    135.9649: real time    137.2647

 eigenvalue-minimisations  :  3632
 total energy-change (2. order) :-0.1779656E+00  (-0.4290611E-01)
 number of electron     240.0000000 magnetization 
 augmentation part        6.8784845 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.165820      0.000000     -2.206667 electrons x Angstroem
 Tr[quadrupol]     -2459.226453

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.246420 eV
 added-field ion interaction         43.036277 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16946E+01    rms(broyden)= 0.16946E+01
  rms(prec ) = 0.20479E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0050
  3.1254  2.6365  2.3680  2.3680  2.3491  2.2143  2.0784  2.0784  1.5303  1.5303
  1.9367  1.9367  1.5004  1.3494  1.3494  0.7093  0.7093  1.2910  1.1516  1.1516
  0.9093  0.9093  0.7617  0.7617  0.6803  0.6803  0.6471  0.5151  0.5151  0.4444
  0.4444  0.3238  0.3238  0.0932  0.2176  0.2176  0.1271  0.1271  0.0474  0.0474
  0.0084  0.0173  0.0173  0.0180

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.84335690
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275689.18578535
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.67304901
  PAW double counting   =     21541.25176004   -21591.03214001
  entropy T*S    EENTRO =        -0.01412797
  eigenvalues    EBANDS =     -3101.36879218
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.76282025 eV

  energy without entropy =     -474.74869229  energy(sigma->0) =     -474.75575627


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




--------------------------------------- Iteration      1( 116)  ---------------------------------------


    POTLOK:  cpu time      1.1692: real time      1.1775
    SETDIJ:  cpu time      0.0254: real time      0.0255
     EDDAV:  cpu time    117.7103: real time    118.8175
       DOS:  cpu time      0.0008: real time      0.0011
    CHARGE:  cpu time      4.4750: real time      4.5094
    MIXING:  cpu time      0.1899: real time      0.1910
    --------------------------------------------
      LOOP:  cpu time    123.5706: real time    124.7220

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) :-0.1187116E+00  (-0.3320012E-03)
 number of electron     240.0000000 magnetization 
 augmentation part        6.8787387 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.167406      0.000000     -2.209670 electrons x Angstroem
 Tr[quadrupol]     -2459.127415

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.247091 eV
 added-field ion interaction         43.094837 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18770E+01    rms(broyden)= 0.18770E+01
  rms(prec ) = 0.22476E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0096
  2.7000  2.4623  2.4623  2.4065  2.2118  2.2118  2.0478  2.0478  1.7755  1.7755
  1.7468  1.4726  1.4726  1.1882  1.1882  0.8193  0.8193  0.9806  0.8577  0.8577
  0.6893  0.6893  0.8448  0.6935  0.6935  0.6324  0.6198  0.4828  0.3393  0.2470
  0.2470  0.1736  0.1736  0.1173  0.1173  0.0433  0.0433  0.0057  0.0057  0.0198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.90124526
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275688.73386169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.69032908
  PAW double counting   =     21540.15941590   -21589.93979662
  entropy T*S    EENTRO =        -0.00840528
  eigenvalues    EBANDS =     -3102.02031775
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.88153181 eV

  energy without entropy =     -474.87312653  energy(sigma->0) =     -474.87732917


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




--------------------------------------- Iteration      1( 117)  ---------------------------------------


    POTLOK:  cpu time      1.1718: real time      1.1806
    SETDIJ:  cpu time      0.0249: real time      0.0250
     EDDAV:  cpu time    135.7146: real time    136.9713
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4540: real time      4.4918
    MIXING:  cpu time      0.1657: real time      0.1913
    --------------------------------------------
      LOOP:  cpu time    141.5396: real time    142.8689

 eigenvalue-minimisations  :  3896
 total energy-change (2. order) :-0.4523421E+01  (-0.1880999E+00)
 number of electron     240.0000001 magnetization 
 augmentation part        6.7856570 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.225790      0.000000     -2.320177 electrons x Angstroem
 Tr[quadrupol]     -2464.573395

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.272424 eV
 added-field ion interaction         45.250050 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24383E+01    rms(broyden)= 0.24383E+01
  rms(prec ) = 0.31964E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9901
  2.8693  2.4355  2.4355  2.3747  2.2204  2.2204  2.0680  2.0680  1.2515  1.2515
  1.7454  1.6595  1.6595  1.4853  1.4853  0.7172  0.7172  0.9957  0.9597  0.8780
  0.8780  0.7105  0.7105  0.6626  0.6626  0.6378  0.6378  0.5223  0.2677  0.2677
  0.3386  0.2129  0.2129  0.0877  0.0877  0.0908  0.0431  0.0431  0.0036  0.0036
  0.0167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       137.03112599
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275729.20555866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.44004619
  PAW double counting   =     21550.97714315   -21600.73060796
  entropy T*S    EENTRO =        -0.00710535
  eigenvalues    EBANDS =     -3067.97985566
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.40495300 eV

  energy without entropy =     -479.39784765  energy(sigma->0) =     -479.40140033


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




--------------------------------------- Iteration      1( 118)  ---------------------------------------


    POTLOK:  cpu time      1.3793: real time      1.4262
    SETDIJ:  cpu time      0.0280: real time      0.0284
     EDDAV:  cpu time    136.5979: real time    137.9066
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3747: real time      4.4127
    MIXING:  cpu time      0.1890: real time      0.1901
    --------------------------------------------
      LOOP:  cpu time    142.5694: real time    143.9644

 eigenvalue-minimisations  :  3904
 total energy-change (2. order) : 0.5756986E+01  (-0.7020853E+00)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0650108 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.057839      0.000000     -2.002279 electrons x Angstroem
 Tr[quadrupol]     -2452.011237

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202886 eV
 added-field ion interaction         39.050137 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18527E+00    rms(broyden)= 0.18521E+00
  rms(prec ) = 0.25488E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9899
  2.8154  2.4582  2.4582  2.3855  2.2562  2.2562  2.0485  2.0485  1.8687  1.6914
  1.6914  1.4759  1.4759  1.2007  1.2007  0.7620  0.7620  1.1181  0.9128  0.9128
  0.7166  0.7166  0.7440  0.7440  0.3184  0.3184  0.6953  0.6953  0.6328  0.5111
  0.5111  0.3718  0.2116  0.2116  0.0878  0.0878  0.0965  0.0421  0.0421  0.0171
  0.0035  0.0014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.90075033
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275645.74539652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.59302115
  PAW double counting   =     21584.60995544   -21634.38716153
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3139.68899525
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.64796710 eV

  energy without entropy =     -473.64796710  energy(sigma->0) =     -473.64796710


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




--------------------------------------- Iteration      1( 119)  ---------------------------------------


    POTLOK:  cpu time      1.1607: real time      1.1693
    SETDIJ:  cpu time      0.0268: real time      0.0268
     EDDAV:  cpu time    121.9478: real time    123.0671
       DOS:  cpu time      0.0054: real time      0.0054
    CHARGE:  cpu time      4.3997: real time      4.4356
    MIXING:  cpu time      0.1905: real time      0.1915
    --------------------------------------------
      LOOP:  cpu time    127.7309: real time    128.8957

 eigenvalue-minimisations  :  3336
 total energy-change (2. order) : 0.1229133E+00  (-0.1931947E-01)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0534366 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.063657      0.000000     -2.013293 electrons x Angstroem
 Tr[quadrupol]     -2453.988835

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.205124 eV
 added-field ion interaction         39.264939 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18138E+00    rms(broyden)= 0.18138E+00
  rms(prec ) = 0.25165E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0053
  2.8160  2.4922  2.4114  2.4114  2.2987  2.2987  2.0610  2.0610  2.0029  1.7389
  1.7389  1.6279  1.6279  1.1338  1.1338  1.3786  0.7223  0.7223  0.9848  0.9848
  0.8477  0.8477  0.7430  0.7430  0.6964  0.6964  0.6130  0.6130  0.5107  0.5107
  0.3015  0.3015  0.3640  0.2103  0.2103  0.0852  0.0852  0.0954  0.0426  0.0426
  0.0170  0.0029  0.0013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.11331487
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275659.71268277
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.63304993
  PAW double counting   =     21591.69294442   -21641.47717032
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3125.84436922
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.52505379 eV

  energy without entropy =     -473.52505379  energy(sigma->0) =     -473.52505379


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




--------------------------------------- Iteration      1( 120)  ---------------------------------------


    POTLOK:  cpu time      1.1610: real time      1.1688
    SETDIJ:  cpu time      0.0283: real time      0.0284
     EDDAV:  cpu time    128.2794: real time    129.4823
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3753: real time      4.4111
    MIXING:  cpu time      0.1998: real time      0.2008
    --------------------------------------------
      LOOP:  cpu time    134.0443: real time    135.2919

 eigenvalue-minimisations  :  3608
 total energy-change (2. order) :-0.2867196E-02  (-0.1516517E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0537257 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.061729      0.000000     -2.009642 electrons x Angstroem
 Tr[quadrupol]     -2454.765248

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.204381 eV
 added-field ion interaction         39.193734 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18028E+00    rms(broyden)= 0.18028E+00
  rms(prec ) = 0.25079E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0140
  2.8065  2.4010  2.4010  2.4975  2.3876  2.3516  2.3516  2.0294  2.0294  1.8507
  1.7400  1.7400  1.2765  1.2765  1.3721  1.3721  0.7098  0.7098  1.0310  1.0310
  0.9170  0.9170  0.6986  0.6986  0.3409  0.3409  0.6790  0.6790  0.5124  0.5124
  0.6350  0.6204  0.5531  0.3490  0.2178  0.2178  0.0764  0.0764  0.0973  0.0438
  0.0438  0.0185  0.0028  0.0011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.04285306
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275663.67842942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.60415383
  PAW double counting   =     21587.40358206   -21637.19210642
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3121.77783339
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.52792098 eV

  energy without entropy =     -473.52792098  energy(sigma->0) =     -473.52792098


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




--------------------------------------- Iteration      1( 121)  ---------------------------------------


    POTLOK:  cpu time      1.1722: real time      1.1792
    SETDIJ:  cpu time      0.0248: real time      0.0249
     EDDAV:  cpu time    128.4591: real time    129.6468
       DOS:  cpu time      0.0037: real time      0.0037
    CHARGE:  cpu time      4.3708: real time      4.4049
    MIXING:  cpu time      0.1826: real time      0.1843
    --------------------------------------------
      LOOP:  cpu time    134.2130: real time    135.4437

 eigenvalue-minimisations  :  3568
 total energy-change (2. order) : 0.2028688E-01  (-0.1565052E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0550140 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.054634      0.000000     -1.996213 electrons x Angstroem
 Tr[quadrupol]     -2456.866196

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.201659 eV
 added-field ion interaction         38.931831 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18241E+00    rms(broyden)= 0.18241E+00
  rms(prec ) = 0.25214E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0024
  2.6543  2.6543  2.4950  2.4117  2.4117  2.0788  2.0788  1.8441  1.8441  1.8435
  1.8435  1.5732  1.2071  1.2071  0.7246  0.7246  1.1768  1.1768  1.0869  0.8022
  0.8022  0.7445  0.7445  0.7324  0.5094  0.5094  0.4577  0.3862  0.2619  0.2619
  0.2222  0.2222  0.0869  0.0869  0.1109  0.0476  0.0476  0.0039  0.0019  0.0168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.78367198
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275676.26522893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.54072282
  PAW double counting   =     21593.50078879   -21643.29001649
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3108.84743157
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.50763410 eV

  energy without entropy =     -473.50763410  energy(sigma->0) =     -473.50763410


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




--------------------------------------- Iteration      1( 122)  ---------------------------------------


    POTLOK:  cpu time      1.1710: real time      1.1777
    SETDIJ:  cpu time      0.0258: real time      0.0259
     EDDAV:  cpu time    125.2179: real time    126.3830
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3794: real time      4.4137
    MIXING:  cpu time      0.1816: real time      0.1827
    --------------------------------------------
      LOOP:  cpu time    130.9761: real time    132.1834

 eigenvalue-minimisations  :  3488
 total energy-change (2. order) : 0.9853189E-01  (-0.1578621E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0536226 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.058893      0.000000     -2.004275 electrons x Angstroem
 Tr[quadrupol]     -2458.864549

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203291 eV
 added-field ion interaction         39.089065 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18325E+00    rms(broyden)= 0.18325E+00
  rms(prec ) = 0.25203E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0134
  2.7539  2.7539  2.4913  2.4126  2.4126  2.0800  2.0800  1.8583  1.8583  1.9144
  1.9144  1.6074  0.9347  0.9347  1.1256  1.1256  1.1228  1.1228  1.0710  1.0710
  0.7435  0.7435  0.7617  0.7617  0.6078  0.5441  0.5441  0.4991  0.3799  0.2682
  0.2682  0.1045  0.1045  0.1862  0.1371  0.1371  0.0459  0.0459  0.0039  0.0016
  0.0166

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.93927431
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275688.82346862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.52023797
  PAW double counting   =     21597.21827897   -21647.00541080
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3096.32787335
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.40910221 eV

  energy without entropy =     -473.40910221  energy(sigma->0) =     -473.40910221


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




--------------------------------------- Iteration      1( 123)  ---------------------------------------


    POTLOK:  cpu time      1.1699: real time      1.1772
    SETDIJ:  cpu time      0.0257: real time      0.0258
     EDDAV:  cpu time    122.3510: real time    123.4743
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3873: real time      4.4226
    MIXING:  cpu time      0.1804: real time      0.1813
    --------------------------------------------
      LOOP:  cpu time    128.1147: real time    129.2817

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) : 0.3676727E-01  (-0.1225031E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0541932 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.055113      0.000000     -1.997120 electrons x Angstroem
 Tr[quadrupol]     -2460.632700

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.201842 eV
 added-field ion interaction         38.949523 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18386E+00    rms(broyden)= 0.18386E+00
  rms(prec ) = 0.25209E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0244
  2.6795  2.6795  2.5549  2.4374  2.4374  2.2047  2.2047  1.9805  1.9805  1.8880
  1.8880  1.6681  1.2306  1.2306  1.0105  1.0105  1.1531  1.1531  0.9968  0.9968
  0.6850  0.6850  0.8615  0.8615  0.3427  0.3427  0.5461  0.5461  0.6334  0.5742
  0.3481  0.3481  0.3537  0.1299  0.1299  0.0698  0.0698  0.0453  0.0453  0.0038
  0.0011  0.0166

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.80118069
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275699.58279337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.49058032
  PAW double counting   =     21601.55905380   -21651.34368112
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3085.36653456
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.37233494 eV

  energy without entropy =     -473.37233494  energy(sigma->0) =     -473.37233494


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




--------------------------------------- Iteration      1( 124)  ---------------------------------------


    POTLOK:  cpu time      1.1704: real time      1.1774
    SETDIJ:  cpu time      0.0238: real time      0.0238
     EDDAV:  cpu time    128.9002: real time    130.1772
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3678: real time      4.4016
    MIXING:  cpu time      0.1843: real time      0.1853
    --------------------------------------------
      LOOP:  cpu time    134.6469: real time    135.9658

 eigenvalue-minimisations  :  3608
 total energy-change (2. order) : 0.1551168E-01  (-0.7328245E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0541629 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.050830      0.000000     -1.989014 electrons x Angstroem
 Tr[quadrupol]     -2462.044892

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200207 eV
 added-field ion interaction         38.791422 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18611E+00    rms(broyden)= 0.18611E+00
  rms(prec ) = 0.25358E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0622
  3.1409  3.1409  2.5085  2.5085  2.3962  2.2372  2.2372  2.1130  2.1130  1.8848
  1.8848  1.6634  1.2046  1.2046  1.4095  1.4095  1.2028  1.2028  0.6982  0.6982
  0.8940  0.8940  0.8035  0.8035  0.7530  0.7530  0.6111  0.5281  0.5281  0.5309
  0.3079  0.3079  0.3571  0.2237  0.0840  0.0840  0.1218  0.1218  0.0424  0.0424
  0.0038  0.0164  0.0016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.64471529
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275708.21052855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.47679907
  PAW double counting   =     21605.35733997   -21655.14025233
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3076.55475600
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.35682326 eV

  energy without entropy =     -473.35682326  energy(sigma->0) =     -473.35682326


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




--------------------------------------- Iteration      1( 125)  ---------------------------------------


    POTLOK:  cpu time      1.1689: real time      1.1762
    SETDIJ:  cpu time      0.0243: real time      0.0244
     EDDAV:  cpu time    125.2397: real time    126.3930
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3845: real time      4.4183
    MIXING:  cpu time      0.1892: real time      0.1902
    --------------------------------------------
      LOOP:  cpu time    131.0069: real time    132.2024

 eigenvalue-minimisations  :  3464
 total energy-change (2. order) :-0.1302888E-01  (-0.1085352E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0549653 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.041661      0.000000     -1.971659 electrons x Angstroem
 Tr[quadrupol]     -2463.707031

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.196728 eV
 added-field ion interaction         38.452948 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18954E+00    rms(broyden)= 0.18954E+00
  rms(prec ) = 0.25613E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1044
  4.0685  4.0685  2.4751  2.4751  2.3861  2.3861  2.0631  2.0631  2.1894  1.3478
  1.3478  1.9174  1.7611  1.7611  1.4426  1.4426  1.3265  0.7347  0.7347  1.1587
  0.8095  0.8095  0.9224  0.9224  0.7718  0.7718  0.6378  0.6378  0.5457  0.5457
  0.3333  0.3333  0.3510  0.2728  0.2728  0.1336  0.0715  0.0715  0.0872  0.0584
  0.0584  0.0040  0.0167  0.0029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.30972004
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275718.45723950
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.45591574
  PAW double counting   =     21609.74428537   -21659.52473119
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3065.96766190
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.36985214 eV

  energy without entropy =     -473.36985214  energy(sigma->0) =     -473.36985214


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




--------------------------------------- Iteration      1( 126)  ---------------------------------------


    POTLOK:  cpu time      1.1685: real time      1.1763
    SETDIJ:  cpu time      0.0233: real time      0.0234
     EDDAV:  cpu time    132.8007: real time    134.0131
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      4.3687: real time      4.4035
    MIXING:  cpu time      0.1833: real time      0.1843
    --------------------------------------------
      LOOP:  cpu time    138.5454: real time    139.8015

 eigenvalue-minimisations  :  3768
 total energy-change (2. order) :-0.4859171E-01  (-0.1098000E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0561756 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.030315      0.000000     -1.950182 electrons x Angstroem
 Tr[quadrupol]     -2465.000775

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.192466 eV
 added-field ion interaction         38.034095 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19549E+00    rms(broyden)= 0.19549E+00
  rms(prec ) = 0.26081E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1263
  4.3807  4.3807  2.5226  2.3406  2.3406  2.2699  2.2699  2.1525  2.1525  1.8125
  1.8125  1.3292  1.3292  1.2214  1.2214  1.1518  1.1518  0.8868  0.8868  0.6590
  0.6590  0.8549  0.8549  0.6584  0.6584  0.6404  0.4837  0.4837  0.2455  0.2455
  0.2857  0.2857  0.1909  0.0807  0.0420  0.0420  0.0045  0.0014  0.0423  0.0215

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.89512906
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275726.59473171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.43720932
  PAW double counting   =     21614.45273836   -21664.23116725
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3057.44748091
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.41844384 eV

  energy without entropy =     -473.41844384  energy(sigma->0) =     -473.41844384


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




--------------------------------------- Iteration      1( 127)  ---------------------------------------


    POTLOK:  cpu time      1.1686: real time      1.1760
    SETDIJ:  cpu time      0.0249: real time      0.0250
     EDDAV:  cpu time    125.2254: real time    126.3756
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3713: real time      4.4076
    MIXING:  cpu time      0.1735: real time      0.1744
    --------------------------------------------
      LOOP:  cpu time    130.9640: real time    132.1592

 eigenvalue-minimisations  :  3464
 total energy-change (2. order) :-0.4969024E-01  (-0.6857516E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0570191 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.021966      0.000000     -1.934380 electrons x Angstroem
 Tr[quadrupol]     -2465.538608

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.189359 eV
 added-field ion interaction         37.725910 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20168E+00    rms(broyden)= 0.20168E+00
  rms(prec ) = 0.26583E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1164
  4.4779  4.4779  2.5004  2.3504  2.3504  2.2747  2.2747  2.1525  2.1525  1.8071
  1.8071  1.2838  1.2838  1.2832  1.2832  1.1740  1.1740  0.9579  0.9579  0.6727
  0.6727  0.8443  0.8443  0.6924  0.6924  0.6376  0.4951  0.4951  0.3181  0.3181
  0.2022  0.2022  0.2056  0.2056  0.0607  0.0607  0.0500  0.0500  0.0037  0.0211
  0.0055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.59005040
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275729.99045918
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.43354160
  PAW double counting   =     21620.19849779   -21669.97629217
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3053.79333184
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.46813409 eV

  energy without entropy =     -473.46813409  energy(sigma->0) =     -473.46813409


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




--------------------------------------- Iteration      1( 128)  ---------------------------------------


    POTLOK:  cpu time      1.1684: real time      1.1763
    SETDIJ:  cpu time      0.0237: real time      0.0238
     EDDAV:  cpu time    125.8963: real time    127.0635
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3686: real time      4.4043
    MIXING:  cpu time      0.1760: real time      0.1774
    --------------------------------------------
      LOOP:  cpu time    131.6334: real time    132.8458

 eigenvalue-minimisations  :  3488
 total energy-change (2. order) :-0.9743620E-02  (-0.1138965E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0569226 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.020415      0.000000     -1.931445 electrons x Angstroem
 Tr[quadrupol]     -2465.625379

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.188785 eV
 added-field ion interaction         37.668659 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20351E+00    rms(broyden)= 0.20351E+00
  rms(prec ) = 0.26729E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1003
  4.4639  4.4639  2.4765  2.3741  2.3741  2.3055  2.3055  2.1258  2.1258  1.8052
  1.8052  1.2802  1.2802  1.2861  1.2861  0.9868  0.9868  1.1625  1.1625  0.3153
  0.6616  0.6616  0.8409  0.8409  0.7071  0.7071  0.6305  0.3051  0.3051  0.4577
  0.4577  0.3149  0.3149  0.3140  0.0762  0.0762  0.0483  0.0483  0.0038  0.0431
  0.0055  0.0205

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.53337426
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275730.58709597
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.43452311
  PAW double counting   =     21621.20915113   -21670.98649832
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3053.15119121
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.47787771 eV

  energy without entropy =     -473.47787771  energy(sigma->0) =     -473.47787771


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




--------------------------------------- Iteration      1( 129)  ---------------------------------------


    POTLOK:  cpu time      1.1701: real time      1.1786
    SETDIJ:  cpu time      0.0210: real time      0.0211
     EDDAV:  cpu time    126.7768: real time    128.0002
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3795: real time      4.4186
    MIXING:  cpu time      0.1836: real time      0.1849
    --------------------------------------------
      LOOP:  cpu time    132.5315: real time    133.8038

 eigenvalue-minimisations  :  3552
 total energy-change (2. order) :-0.8342146E-04  (-0.5315051E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0570225 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.020352      0.000000     -1.931324 electrons x Angstroem
 Tr[quadrupol]     -2465.639019

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.188761 eV
 added-field ion interaction         37.666310 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20381E+00    rms(broyden)= 0.20381E+00
  rms(prec ) = 0.26753E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0940
  4.3292  4.3292  2.4628  2.3970  2.3970  2.3127  2.3127  2.1177  2.1177  0.7682
  1.8009  1.8009  1.2395  1.2395  1.2787  1.2787  1.0107  1.0107  1.1678  1.1678
  0.7008  0.7008  0.8270  0.8270  0.6982  0.6982  0.4256  0.4256  0.6283  0.5057
  0.5057  0.3302  0.3302  0.2801  0.2801  0.0387  0.0915  0.0915  0.0041  0.0437
  0.0437  0.0076  0.0193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.53104798
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275730.68804882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.43440432
  PAW double counting   =     21621.29633222   -21671.07343622
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3053.04811990
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.47796113 eV

  energy without entropy =     -473.47796113  energy(sigma->0) =     -473.47796113


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




--------------------------------------- Iteration      1( 130)  ---------------------------------------


    POTLOK:  cpu time      1.1682: real time      1.1769
    SETDIJ:  cpu time      0.0320: real time      0.0322
     EDDAV:  cpu time    128.6846: real time    129.8711
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3667: real time      4.4018
    MIXING:  cpu time      0.1943: real time      0.1959
    --------------------------------------------
      LOOP:  cpu time    134.4463: real time    135.6783

 eigenvalue-minimisations  :  3632
 total energy-change (2. order) : 0.3108436E-04  (-0.5194346E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0570887 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.020125      0.000000     -1.930894 electrons x Angstroem
 Tr[quadrupol]     -2465.739993

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.188677 eV
 added-field ion interaction         37.657924 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20445E+00    rms(broyden)= 0.20445E+00
  rms(prec ) = 0.26802E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1249
  4.6982  4.6982  2.3233  2.3233  2.3468  2.3468  2.4583  2.4269  2.1982  1.8179
  1.8179  1.4284  1.4284  0.8447  0.8447  1.2638  1.2638  1.1637  1.1637  0.9388
  0.9388  0.3696  0.3696  0.6129  0.6129  0.7351  0.7351  0.8097  0.8097  0.6603
  0.5758  0.5758  0.4354  0.4354  0.2604  0.2604  0.1740  0.1740  0.0480  0.0480
  0.0042  0.0027  0.0301  0.0217

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.52274627
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275731.37606865
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.43389630
  PAW double counting   =     21621.86981997   -21671.64618900
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3052.35199424
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.47793004 eV

  energy without entropy =     -473.47793004  energy(sigma->0) =     -473.47793004


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




--------------------------------------- Iteration      1( 131)  ---------------------------------------


    POTLOK:  cpu time      1.1675: real time      1.1846
    SETDIJ:  cpu time      0.0195: real time      0.0196
     EDDAV:  cpu time    132.1866: real time    133.4376
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3744: real time      4.4131
    MIXING:  cpu time      0.1783: real time      0.1796
    --------------------------------------------
      LOOP:  cpu time    137.9266: real time    139.2349

 eigenvalue-minimisations  :  3720
 total energy-change (2. order) :-0.3316489E-01  (-0.8263561E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0590257 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.015185      0.000000     -1.921544 electrons x Angstroem
 Tr[quadrupol]     -2466.652735

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.186854 eV
 added-field ion interaction         37.475576 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21553E+00    rms(broyden)= 0.21553E+00
  rms(prec ) = 0.27685E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1125
  3.7811  3.7811  2.4469  2.4469  2.3762  2.2733  2.2733  2.1728  1.6345  1.6345
  1.7416  0.8121  0.8121  1.5187  1.3821  1.3821  0.4169  0.4169  0.6537  0.6537
  0.9757  0.9757  1.0392  1.0392  0.8251  0.8251  0.7385  0.7385  0.6175  0.6175
  0.3671  0.3671  0.3015  0.1586  0.1586  0.0425  0.0425  0.0033  0.0229  0.0357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.34222115
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275737.57748575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.42414992
  PAW double counting   =     21629.85137275   -21679.62133268
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3045.99987963
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.51109493 eV

  energy without entropy =     -473.51109493  energy(sigma->0) =     -473.51109493


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




--------------------------------------- Iteration      1( 132)  ---------------------------------------


    POTLOK:  cpu time      1.1703: real time      1.1784
    SETDIJ:  cpu time      0.0338: real time      0.0339
     EDDAV:  cpu time    130.3667: real time    131.5513
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3699: real time      4.4048
    MIXING:  cpu time      0.1759: real time      0.1768
    --------------------------------------------
      LOOP:  cpu time    136.1171: real time    137.3457

 eigenvalue-minimisations  :  3672
 total energy-change (2. order) :-0.3626444E-01  (-0.1349292E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0598154 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.009252      0.000000     -1.910314 electrons x Angstroem
 Tr[quadrupol]     -2468.532110

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.184677 eV
 added-field ion interaction         37.256562 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22640E+00    rms(broyden)= 0.22640E+00
  rms(prec ) = 0.28561E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1128
  3.8231  3.8231  2.4298  2.4298  2.4072  2.4072  2.1757  2.1757  1.6271  1.6271
  1.7938  0.8303  0.8303  1.5762  1.3850  1.3850  0.4360  0.4360  1.2209  0.6416
  0.6416  0.9572  0.9572  0.9356  0.9356  0.8218  0.8218  0.6498  0.6498  0.6672
  0.6672  0.3677  0.3677  0.3091  0.1247  0.1247  0.0502  0.0502  0.0029  0.0230
  0.0391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.12538519
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275749.27886972
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.38715828
  PAW double counting   =     21633.95278013   -21683.72403591
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3034.07963664
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.54735937 eV

  energy without entropy =     -473.54735937  energy(sigma->0) =     -473.54735937


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




--------------------------------------- Iteration      1( 133)  ---------------------------------------


    POTLOK:  cpu time      1.1671: real time      1.1782
    SETDIJ:  cpu time      0.0240: real time      0.0240
     EDDAV:  cpu time    122.4126: real time    123.5304
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3822: real time      4.4157
    MIXING:  cpu time      0.1818: real time      0.1830
    --------------------------------------------
      LOOP:  cpu time    128.1680: real time    129.3317

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) :-0.8004072E-02  (-0.6534471E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0604783 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.009375      0.000000     -1.910547 electrons x Angstroem
 Tr[quadrupol]     -2468.804560

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.184722 eV
 added-field ion interaction         37.261102 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23234E+00    rms(broyden)= 0.23234E+00
  rms(prec ) = 0.29047E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1115
  3.7590  3.7590  2.4467  2.4467  2.4048  2.4048  2.2102  2.1094  1.7628  1.7628
  1.6710  1.6710  0.8615  0.8615  1.3837  1.3837  1.2140  0.4815  0.4815  1.0391
  1.0391  0.9441  0.9441  0.8382  0.8382  0.5809  0.5809  0.6605  0.6605  0.0421
  0.0421  0.0041  0.0226  0.0349  0.1460  0.1460  0.3047  0.3628  0.3628  0.7470
  0.6090  0.6584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.12987993
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275751.01339138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.38516618
  PAW double counting   =     21636.81887283   -21686.59278281
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3032.35296750
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.55536345 eV

  energy without entropy =     -473.55536345  energy(sigma->0) =     -473.55536345


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




--------------------------------------- Iteration      1( 134)  ---------------------------------------


    POTLOK:  cpu time      1.1693: real time      1.1786
    SETDIJ:  cpu time      0.0284: real time      0.0285
     EDDAV:  cpu time    131.1562: real time    132.3638
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3552: real time      4.3883
    MIXING:  cpu time      0.1871: real time      0.1890
    --------------------------------------------
      LOOP:  cpu time    136.8967: real time    138.1486

 eigenvalue-minimisations  :  3680
 total energy-change (2. order) :-0.2406729E-01  (-0.2889726E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0613266 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.007249      0.000000     -1.906523 electrons x Angstroem
 Tr[quadrupol]     -2469.291849

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183944 eV
 added-field ion interaction         37.182615 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23915E+00    rms(broyden)= 0.23915E+00
  rms(prec ) = 0.29613E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1205
  3.7366  3.7366  2.4253  2.4253  2.4198  2.4198  2.4208  2.2447  1.8383  1.8383
  1.6273  1.6273  1.4633  1.4633  0.7843  0.7843  0.5453  0.5453  1.2402  1.0247
  1.0247  1.0692  1.0692  0.6188  0.6188  0.9363  0.8196  0.8196  0.0494  0.0494
  0.0042  0.0229  0.0346  0.1159  0.1159  0.6617  0.6617  0.3112  0.3741  0.3741
  0.6093  0.6093  0.6016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.05217022
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275754.19224481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.38285138
  PAW double counting   =     21640.81511253   -21690.58915663
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3029.11802273
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.57943073 eV

  energy without entropy =     -473.57943073  energy(sigma->0) =     -473.57943073


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




--------------------------------------- Iteration      1( 135)  ---------------------------------------


    POTLOK:  cpu time      1.1711: real time      1.1787
    SETDIJ:  cpu time      0.0248: real time      0.0249
     EDDAV:  cpu time    116.5994: real time    117.8576
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3840: real time      4.4191
    MIXING:  cpu time      0.1926: real time      0.1937
    --------------------------------------------
      LOOP:  cpu time    122.3724: real time    123.6744

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) : 0.2859692E-02  (-0.8276774E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0612474 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.008585      0.000000     -1.909052 electrons x Angstroem
 Tr[quadrupol]     -2469.519988

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.184433 eV
 added-field ion interaction         37.231946 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24189E+00    rms(broyden)= 0.24189E+00
  rms(prec ) = 0.29837E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1205
  3.8280  3.8280  2.5641  2.5641  2.4177  2.4177  2.3911  2.2027  1.7691  1.7691
  1.5367  1.5367  0.9704  0.9704  1.6089  1.4067  1.4067  1.0950  1.0950  1.1632
  0.4445  0.4445  0.5408  0.5408  0.0445  0.0445  0.0036  0.0224  0.0335  0.1269
  0.1269  0.9549  0.8971  0.8971  0.7128  0.7128  0.2958  0.3694  0.3694  0.6184
  0.6184  0.6799  0.6799  0.5826

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.10101264
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275755.68092426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.38362354
  PAW double counting   =     21642.71718167   -21692.49171235
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3027.67561157
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.57657104 eV

  energy without entropy =     -473.57657104  energy(sigma->0) =     -473.57657104


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




--------------------------------------- Iteration      1( 136)  ---------------------------------------


    POTLOK:  cpu time      1.1728: real time      1.1806
    SETDIJ:  cpu time      0.0237: real time      0.0238
     EDDAV:  cpu time    135.6699: real time    136.9311
       DOS:  cpu time      0.0035: real time      0.0036
    CHARGE:  cpu time      4.3775: real time      4.4117
    MIXING:  cpu time      0.1829: real time      0.1839
    --------------------------------------------
      LOOP:  cpu time    141.4303: real time    142.7346

 eigenvalue-minimisations  :  3856
 total energy-change (2. order) :-0.7358200E-02  (-0.5794235E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0616949 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.008993      0.000000     -1.909824 electrons x Angstroem
 Tr[quadrupol]     -2469.764328

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.184582 eV
 added-field ion interaction         37.247005 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24561E+00    rms(broyden)= 0.24561E+00
  rms(prec ) = 0.30147E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1235
  4.1337  3.8370  2.6057  2.6057  2.3787  2.3787  2.2410  1.0546  1.0546  1.9860
  1.7552  1.7552  1.5849  1.5849  1.5730  0.3846  0.3846  0.9486  0.9486  0.6059
  0.6059  0.8793  0.8793  0.9469  0.9469  0.8583  0.6054  0.6054  0.5786  0.5396
  0.5396  0.2003  0.2003  0.3022  0.3022  0.0401  0.0401  0.0442  0.0049  0.0179

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.11592276
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275757.31727602
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.38431070
  PAW double counting   =     21645.41833585   -21695.19265618
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3026.06242565
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.58392924 eV

  energy without entropy =     -473.58392924  energy(sigma->0) =     -473.58392924


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




--------------------------------------- Iteration      1( 137)  ---------------------------------------


    POTLOK:  cpu time      1.1750: real time      1.1822
    SETDIJ:  cpu time      0.0226: real time      0.0227
     EDDAV:  cpu time    133.7501: real time    134.9814
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3815: real time      4.4125
    MIXING:  cpu time      0.1767: real time      0.1777
    --------------------------------------------
      LOOP:  cpu time    139.5063: real time    140.7770

 eigenvalue-minimisations  :  3792
 total energy-change (2. order) :-0.1286881E-01  (-0.3565405E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0625516 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.010602      0.000000     -1.912869 electrons x Angstroem
 Tr[quadrupol]     -2470.537295

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185171 eV
 added-field ion interaction         37.306382 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25576E+00    rms(broyden)= 0.25576E+00
  rms(prec ) = 0.30997E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1555
  4.9305  3.2997  2.8499  2.4874  2.3905  2.3905  2.2983  2.2983  1.9198  1.9198
  1.9301  1.1489  1.1489  1.5709  1.2118  1.2118  0.4408  0.4408  0.9723  0.9723
  1.0142  1.0142  0.8548  0.8548  0.4936  0.4936  0.6358  0.6358  0.7047  0.5835
  0.5835  0.5395  0.3054  0.3054  0.1997  0.1997  0.0316  0.0316  0.0393  0.0045
  0.0178

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.17471069
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275762.14239732
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.38392383
  PAW double counting   =     21652.84090698   -21702.61614436
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3021.30765717
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.59679805 eV

  energy without entropy =     -473.59679805  energy(sigma->0) =     -473.59679805


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




--------------------------------------- Iteration      1( 138)  ---------------------------------------


    POTLOK:  cpu time      1.1763: real time      1.1835
    SETDIJ:  cpu time      0.0297: real time      0.0298
     EDDAV:  cpu time    123.1567: real time    124.5476
       DOS:  cpu time      0.0068: real time      0.0068
    CHARGE:  cpu time      4.3802: real time      4.4170
    MIXING:  cpu time      0.1815: real time      0.1825
    --------------------------------------------
      LOOP:  cpu time    128.9312: real time    130.3672

 eigenvalue-minimisations  :  3416
 total energy-change (2. order) :-0.1977576E-01  (-0.2237323E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0633448 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.011015      0.000000     -1.913652 electrons x Angstroem
 Tr[quadrupol]     -2470.886634

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185323 eV
 added-field ion interaction         37.321646 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26279E+00    rms(broyden)= 0.26279E+00
  rms(prec ) = 0.31599E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1485
  5.0291  3.2873  2.9598  2.4938  2.3878  2.3878  2.2408  2.2408  1.9893  1.9893
  1.9508  0.5741  0.5741  0.9447  0.9447  1.5756  1.1812  1.1812  0.7336  0.7336
  0.9262  0.9262  1.0303  1.0303  0.8887  0.8887  0.6530  0.6530  0.6878  0.5682
  0.5682  0.5647  0.3662  0.3662  0.1955  0.1955  0.2449  0.0077  0.0077  0.0330
  0.0180  0.0180

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.18982329
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275764.39570899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.38486076
  PAW double counting   =     21657.50309930   -21707.27870336
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3019.08980410
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.61657381 eV

  energy without entropy =     -473.61657381  energy(sigma->0) =     -473.61657381


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




--------------------------------------- Iteration      1( 139)  ---------------------------------------


    POTLOK:  cpu time      1.1747: real time      1.1819
    SETDIJ:  cpu time      0.0341: real time      0.0342
     EDDAV:  cpu time    122.8231: real time    123.9412
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3926: real time      4.4269
    MIXING:  cpu time      0.1889: real time      0.1898
    --------------------------------------------
      LOOP:  cpu time    128.6138: real time    129.7746

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) :-0.7027007E-03  (-0.2394324E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0629876 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.011002      0.000000     -1.913627 electrons x Angstroem
 Tr[quadrupol]     -2470.904731

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185318 eV
 added-field ion interaction         37.321175 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26317E+00    rms(broyden)= 0.26317E+00
  rms(prec ) = 0.31631E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1282
  4.6577  3.3432  2.9861  2.6080  2.1158  2.1158  2.3994  2.3666  2.2503  2.2503
  1.9521  1.2588  1.2588  1.5754  1.1734  1.1734  0.3403  0.3403  1.0453  1.0453
  0.9393  0.9393  0.7132  0.7132  0.8925  0.8925  0.6597  0.6597  0.7006  0.5660
  0.5660  0.5513  0.3424  0.3424  0.2523  0.1924  0.1924  0.0333  0.0333  0.0293
  0.0218  0.0218  0.0023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.18935699
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275764.51399457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.38495700
  PAW double counting   =     21657.67143826   -21707.44706834
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3018.97182514
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.61727651 eV

  energy without entropy =     -473.61727651  energy(sigma->0) =     -473.61727651


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




--------------------------------------- Iteration      1( 140)  ---------------------------------------


    POTLOK:  cpu time      1.1766: real time      1.1839
    SETDIJ:  cpu time      0.0268: real time      0.0270
     EDDAV:  cpu time    119.4658: real time    120.5941
       DOS:  cpu time      0.0096: real time      0.0096
    CHARGE:  cpu time      4.3680: real time      4.4095
    MIXING:  cpu time      0.1913: real time      0.1923
    --------------------------------------------
      LOOP:  cpu time    125.2381: real time    126.4165

 eigenvalue-minimisations  :  3248
 total energy-change (2. order) : 0.2407522E-03  (-0.6107099E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0629934 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.011018      0.000000     -1.913656 electrons x Angstroem
 Tr[quadrupol]     -2470.902443

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185324 eV
 added-field ion interaction         37.321734 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26320E+00    rms(broyden)= 0.26320E+00
  rms(prec ) = 0.31633E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1189
  4.5602  3.5922  2.9212  2.6046  2.1532  2.1532  2.3955  2.3567  2.2711  2.2711
  1.3729  1.3729  1.9470  1.5710  1.1272  1.1272  1.0440  1.0440  1.0233  1.0233
  0.8671  0.8671  0.6719  0.6719  0.4455  0.4455  0.6601  0.6601  0.7018  0.5785
  0.5785  0.5347  0.1467  0.3350  0.3350  0.2545  0.1904  0.1904  0.0526  0.0319
  0.0319  0.0115  0.0115  0.0250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.18991049
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275764.49986599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.38500137
  PAW double counting   =     21657.63568512   -21707.41132708
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3018.98629897
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.61703576 eV

  energy without entropy =     -473.61703576  energy(sigma->0) =     -473.61703576


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




--------------------------------------- Iteration      1( 141)  ---------------------------------------


    POTLOK:  cpu time      1.1753: real time      1.1829
    SETDIJ:  cpu time      0.0224: real time      0.0224
     EDDAV:  cpu time     98.2899: real time     99.1631
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3996: real time      4.4363
    MIXING:  cpu time      0.1826: real time      0.1837
    --------------------------------------------
      LOOP:  cpu time    104.0701: real time    104.9889

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) :-0.7659594E-03  (-0.1587870E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0630166 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.010963      0.000000     -1.913552 electrons x Angstroem
 Tr[quadrupol]     -2470.914579

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185303 eV
 added-field ion interaction         37.319708 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26338E+00    rms(broyden)= 0.26338E+00
  rms(prec ) = 0.31649E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0570
  4.4038  2.9738  2.5838  2.4125  2.3620  2.2720  2.0220  1.8727  1.8727  1.5575
  1.5575  0.9936  0.9936  1.2205  1.2205  1.2409  1.0919  1.0919  0.9180  0.9180
  0.7674  0.7674  0.5582  0.5582  0.6391  0.6391  0.5595  0.5595  0.1472  0.1472
  0.3544  0.3544  0.1904  0.1904  0.1556  0.0129  0.0324  0.0324  0.0223  0.0110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.18790475
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275764.57885196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.38492372
  PAW double counting   =     21657.73475213   -21707.51040999
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3018.90597968
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.61780172 eV

  energy without entropy =     -473.61780172  energy(sigma->0) =     -473.61780172


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




--------------------------------------- Iteration      1( 142)  ---------------------------------------


    POTLOK:  cpu time      1.1687: real time      1.1775
    SETDIJ:  cpu time      0.0214: real time      0.0215
     EDDAV:  cpu time    131.4257: real time    132.6260
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.3690: real time      4.4058
    MIXING:  cpu time      0.1726: real time      0.1744
    --------------------------------------------
      LOOP:  cpu time    137.1580: real time    138.4058

 eigenvalue-minimisations  :  3728
 total energy-change (2. order) : 0.1974882E+00  (-0.1009115E-01)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0560803 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.024961      0.000000     -1.940048 electrons x Angstroem
 Tr[quadrupol]     -2467.479920

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.190470 eV
 added-field ion interaction         37.836447 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21555E+00    rms(broyden)= 0.21555E+00
  rms(prec ) = 0.27638E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0472
  4.4104  2.9555  2.3744  2.3744  2.4350  2.3107  2.1025  2.0192  2.0192  1.5997
  1.5997  1.4080  1.4080  0.9905  0.9905  0.8787  0.8787  1.0555  1.0555  1.0195
  0.7793  0.7793  0.6831  0.6831  0.5282  0.5282  0.5511  0.5377  0.5377  0.1299
  0.1299  0.3015  0.1969  0.1969  0.1855  0.1855  0.0328  0.0302  0.0302  0.0208
  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.69947584
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275742.15346262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.40544018
  PAW double counting   =     21621.43486194   -21671.21460949
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3041.66187862
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.42031348 eV

  energy without entropy =     -473.42031348  energy(sigma->0) =     -473.42031348


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




--------------------------------------- Iteration      1( 143)  ---------------------------------------


    POTLOK:  cpu time      1.1666: real time      1.1744
    SETDIJ:  cpu time      0.0225: real time      0.0226
     EDDAV:  cpu time    119.1012: real time    120.1959
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3883: real time      4.4212
    MIXING:  cpu time      0.1814: real time      0.1826
    --------------------------------------------
      LOOP:  cpu time    124.8605: real time    125.9972

 eigenvalue-minimisations  :  3280
 total energy-change (2. order) : 0.1368749E-01  (-0.1806961E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0568483 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.026785      0.000000     -1.943500 electrons x Angstroem
 Tr[quadrupol]     -2467.524309

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.191149 eV
 added-field ion interaction         37.903779 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20991E+00    rms(broyden)= 0.20991E+00
  rms(prec ) = 0.27177E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0440
  4.5056  3.2646  2.4021  2.4021  2.4466  2.3826  2.1870  2.1870  1.8346  1.8346
  1.4564  1.3151  1.3151  1.1232  1.1232  0.7607  0.7607  0.9049  0.9049  1.0131
  1.0131  0.8048  0.6861  0.6861  0.6368  0.6368  0.5118  0.5118  0.5172  0.2238
  0.2238  0.1056  0.1056  0.0115  0.0115  0.0531  0.0531  0.0210  0.2987  0.2987
  0.1648  0.1461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.76613004
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275742.50236393
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.40659573
  PAW double counting   =     21620.95056426   -21670.72984251
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3041.36756887
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.40662598 eV

  energy without entropy =     -473.40662598  energy(sigma->0) =     -473.40662598


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




--------------------------------------- Iteration      1( 144)  ---------------------------------------


    POTLOK:  cpu time      1.1647: real time      1.1726
    SETDIJ:  cpu time      0.0238: real time      0.0239
     EDDAV:  cpu time    133.6767: real time    134.9003
       DOS:  cpu time      0.0073: real time      0.0073
    CHARGE:  cpu time      4.3889: real time      4.4231
    MIXING:  cpu time      0.1837: real time      0.1847
    --------------------------------------------
      LOOP:  cpu time    139.4451: real time    140.7119

 eigenvalue-minimisations  :  3776
 total energy-change (2. order) : 0.1159720E-01  (-0.5023903E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0564214 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.028082      0.000000     -1.945956 electrons x Angstroem
 Tr[quadrupol]     -2467.659048

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.191632 eV
 added-field ion interaction         37.951672 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20934E+00    rms(broyden)= 0.20934E+00
  rms(prec ) = 0.27122E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0424
  4.5627  3.2901  2.4263  2.4263  2.4470  2.3862  2.2834  2.2834  1.8966  1.8966
  1.4110  1.3173  1.3173  1.1516  1.1516  0.6550  0.6550  0.9433  0.9433  1.0038
  1.0038  0.7821  0.6874  0.6874  0.7011  0.7011  0.5449  0.5152  0.5152  0.3728
  0.3728  0.1322  0.1322  0.3055  0.0468  0.2076  0.2076  0.1816  0.1816  0.0044
  0.0349  0.0349  0.0211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.81353928
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275743.35034528
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.40650658
  PAW double counting   =     21620.76010491   -21670.53872825
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3040.55596532
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.39502878 eV

  energy without entropy =     -473.39502878  energy(sigma->0) =     -473.39502878


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




--------------------------------------- Iteration      1( 145)  ---------------------------------------


    POTLOK:  cpu time      1.1635: real time      1.1714
    SETDIJ:  cpu time      0.0197: real time      0.0197
     EDDAV:  cpu time    127.4265: real time    128.5791
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3969: real time      4.4303
    MIXING:  cpu time      0.1923: real time      0.1934
    --------------------------------------------
      LOOP:  cpu time    133.1993: real time    134.3944

 eigenvalue-minimisations  :  3536
 total energy-change (2. order) : 0.1991280E-02  (-0.4213817E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0565014 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.028334      0.000000     -1.946433 electrons x Angstroem
 Tr[quadrupol]     -2467.674646

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.191726 eV
 added-field ion interaction         37.960970 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20935E+00    rms(broyden)= 0.20935E+00
  rms(prec ) = 0.27121E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0342
  4.0593  4.0593  2.4246  2.4246  2.4280  2.3613  2.2344  2.2344  1.8459  1.8459
  1.3689  1.3150  1.3150  1.1824  1.1824  0.7067  0.7067  0.9950  0.9950  1.0339
  1.0086  0.1663  0.7744  0.6891  0.6891  0.7006  0.7006  0.3794  0.3794  0.5583
  0.5189  0.5189  0.1668  0.1668  0.2366  0.2366  0.2925  0.1972  0.1972  0.1089
  0.0004  0.0215  0.0281  0.0507

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.82274348
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275743.45010432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.40660278
  PAW double counting   =     21620.73613071   -21670.51468496
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3040.46358448
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.39303750 eV

  energy without entropy =     -473.39303750  energy(sigma->0) =     -473.39303750


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




--------------------------------------- Iteration      1( 146)  ---------------------------------------


    POTLOK:  cpu time      1.1702: real time      1.1779
    SETDIJ:  cpu time      0.0141: real time      0.0142
     EDDAV:  cpu time    120.6401: real time    121.7110
       DOS:  cpu time      0.0050: real time      0.0050
    CHARGE:  cpu time      4.3803: real time      4.4142
    MIXING:  cpu time      0.1826: real time      0.1835
    --------------------------------------------
      LOOP:  cpu time    126.3923: real time    127.5059

 eigenvalue-minimisations  :  3344
 total energy-change (2. order) : 0.6778730E-03  (-0.2712138E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0563633 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.029079      0.000000     -1.947843 electrons x Angstroem
 Tr[quadrupol]     -2467.666854

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.192004 eV
 added-field ion interaction         37.988475 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20960E+00    rms(broyden)= 0.20960E+00
  rms(prec ) = 0.27140E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9810
  3.0960  2.5171  2.4309  2.2434  2.2434  2.1676  2.0810  1.8790  1.8790  1.5105
  1.5105  1.2563  1.2563  1.3005  1.3005  1.0074  1.0074  0.9237  0.6476  0.6476
  0.7657  0.6230  0.6230  0.6686  0.5705  0.5705  0.4089  0.4089  0.1987  0.1987
  0.2772  0.2772  0.1844  0.1844  0.1759  0.0610  0.0610  0.0483  0.0069  0.0203

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.84997018
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275743.46822649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.40881190
  PAW double counting   =     21620.98362311   -21670.76224380
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3040.47415383
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.39235963 eV

  energy without entropy =     -473.39235963  energy(sigma->0) =     -473.39235963


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




--------------------------------------- Iteration      1( 147)  ---------------------------------------


    POTLOK:  cpu time      1.1697: real time      1.1773
    SETDIJ:  cpu time      0.0224: real time      0.0225
     EDDAV:  cpu time    127.7140: real time    128.8662
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.4153: real time      4.4501
    MIXING:  cpu time      0.1759: real time      0.1773
    --------------------------------------------
      LOOP:  cpu time    133.4981: real time    134.6942

 eigenvalue-minimisations  :  3592
 total energy-change (2. order) : 0.2154089E+00  (-0.6044611E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0513853 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.078254      0.000000     -2.040921 electrons x Angstroem
 Tr[quadrupol]     -2464.675260

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.210793 eV
 added-field ion interaction         39.803770 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18531E+00    rms(broyden)= 0.18531E+00
  rms(prec ) = 0.24524E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9761
  3.1473  2.5379  2.4481  2.2434  2.2434  2.1007  2.1007  1.7841  1.7841  1.4037
  1.4037  1.5531  1.4393  1.4393  1.0869  1.0869  1.0323  1.0323  0.2634  0.2634
  0.6535  0.6535  0.7644  0.6919  0.6208  0.6208  0.6011  0.6011  0.4274  0.4274
  0.3169  0.3169  0.0767  0.0767  0.1919  0.1919  0.1603  0.1603  0.0463  0.0207
  0.0072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.64647696
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275724.51866499
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.45814781
  PAW double counting   =     21610.27626947   -21660.06684975
  entropy T*S    EENTRO =        -0.00205689
  eigenvalues    EBANDS =     -3061.04013267
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.17695075 eV

  energy without entropy =     -473.17489387  energy(sigma->0) =     -473.17592231


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




--------------------------------------- Iteration      1( 148)  ---------------------------------------


    POTLOK:  cpu time      1.1698: real time      1.1785
    SETDIJ:  cpu time      0.0157: real time      0.0158
     EDDAV:  cpu time    119.0536: real time    120.1323
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.3871: real time      4.4214
    MIXING:  cpu time      0.1818: real time      0.1828
    --------------------------------------------
      LOOP:  cpu time    124.8087: real time    125.9315

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) :-0.2281297E-02  (-0.1732286E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0521314 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.077725      0.000000     -2.039920 electrons x Angstroem
 Tr[quadrupol]     -2464.669131

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.210586 eV
 added-field ion interaction         39.784236 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18266E+00    rms(broyden)= 0.18266E+00
  rms(prec ) = 0.24485E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9765
  3.1446  2.5460  2.4705  2.2668  2.2668  2.0921  2.0921  1.8059  1.8059  1.4585
  1.4585  1.5986  1.3911  1.3911  1.1321  1.1321  0.9827  0.9827  0.8245  0.8245
  0.3012  0.3012  0.7900  0.4540  0.4540  0.6912  0.6193  0.6193  0.5666  0.5666
  0.2902  0.2902  0.3294  0.3294  0.1845  0.1845  0.1822  0.0599  0.0599  0.0071
  0.0213  0.0418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.62715003
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275724.44355969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.45705801
  PAW double counting   =     21608.25509811   -21658.04438138
  entropy T*S    EENTRO =        -0.00163969
  eigenvalues    EBANDS =     -3061.09881674
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.17923205 eV

  energy without entropy =     -473.17759236  energy(sigma->0) =     -473.17841220


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




--------------------------------------- Iteration      1( 149)  ---------------------------------------


    POTLOK:  cpu time      1.1722: real time      1.1799
    SETDIJ:  cpu time      0.0194: real time      0.0195
     EDDAV:  cpu time    126.3353: real time    127.5198
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.4062: real time      4.4444
    MIXING:  cpu time      0.1880: real time      0.1891
    --------------------------------------------
      LOOP:  cpu time    132.1218: real time    133.3533

 eigenvalue-minimisations  :  3552
 total energy-change (2. order) : 0.3746182E-04  (-0.1568104E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0522330 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.076497      0.000000     -2.037596 electrons x Angstroem
 Tr[quadrupol]     -2465.035924

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.210106 eV
 added-field ion interaction         39.738908 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18329E+00    rms(broyden)= 0.18329E+00
  rms(prec ) = 0.24608E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0039
  3.1819  1.9247  1.9247  2.5991  2.4699  2.2138  2.2138  2.1358  1.8887  1.8887
  1.8859  1.8859  1.3937  1.3937  1.0871  1.0871  1.0816  1.0816  0.9401  0.9401
  0.2125  0.2125  0.5854  0.5854  0.6771  0.6771  0.6832  0.6832  0.6022  0.6022
  0.3912  0.3912  0.3216  0.3216  0.0800  0.0800  0.0072  0.0208  0.0439  0.1708
  0.1708  0.2149  0.2149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.58230206
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275726.76494013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.45990623
  PAW double counting   =     21608.58063319   -21658.37091318
  entropy T*S    EENTRO =        -0.00144105
  eigenvalues    EBANDS =     -3058.73460100
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.17919459 eV

  energy without entropy =     -473.17775354  energy(sigma->0) =     -473.17847407


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




--------------------------------------- Iteration      1( 150)  ---------------------------------------


    POTLOK:  cpu time      1.1689: real time      1.1770
    SETDIJ:  cpu time      0.0259: real time      0.0263
     EDDAV:  cpu time    132.3187: real time    133.5745
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      4.3966: real time      4.4312
    MIXING:  cpu time      0.1898: real time      0.1908
    --------------------------------------------
      LOOP:  cpu time    138.1009: real time    139.4007

 eigenvalue-minimisations  :  3696
 total energy-change (2. order) :-0.4132924E-02  (-0.2339458E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0535448 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.073309      0.000000     -2.031561 electrons x Angstroem
 Tr[quadrupol]     -2465.519660

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.208863 eV
 added-field ion interaction         39.621209 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18484E+00    rms(broyden)= 0.18484E+00
  rms(prec ) = 0.24928E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0155
  3.0518  3.0518  2.0598  2.0598  2.4386  2.2231  2.2231  2.1933  2.1343  2.1343
  1.7117  1.7117  1.3989  1.3989  1.0627  1.0627  1.1018  1.1018  0.9525  0.9525
  0.1930  0.1930  0.7316  0.7316  0.7209  0.7209  0.3649  0.3649  0.6052  0.6052
  0.4312  0.4312  0.4757  0.4757  0.1005  0.1005  0.0072  0.0417  0.0211  0.1724
  0.1724  0.2294  0.2294  0.5370

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.46584513
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275729.94183329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.46240565
  PAW double counting   =     21604.16299096   -21653.95160846
  entropy T*S    EENTRO =        -0.00086316
  eigenvalues    EBANDS =     -3055.45012363
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.18332751 eV

  energy without entropy =     -473.18246435  energy(sigma->0) =     -473.18289593


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




--------------------------------------- Iteration      1( 151)  ---------------------------------------


    POTLOK:  cpu time      1.1715: real time      1.1800
    SETDIJ:  cpu time      0.0226: real time      0.0227
     EDDAV:  cpu time    127.4511: real time    128.5998
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.3907: real time      4.4247
    MIXING:  cpu time      0.1818: real time      0.1829
    --------------------------------------------
      LOOP:  cpu time    133.2184: real time    134.4108

 eigenvalue-minimisations  :  3504
 total energy-change (2. order) :-0.2948101E-01  (-0.1269665E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0549542 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.067572      0.000000     -2.020702 electrons x Angstroem
 Tr[quadrupol]     -2466.116971

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.206637 eV
 added-field ion interaction         39.409433 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18758E+00    rms(broyden)= 0.18758E+00
  rms(prec ) = 0.25368E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9912
  2.9163  2.9163  1.6783  1.6783  2.3478  2.1984  2.1984  1.9250  1.9250  1.7724
  1.7724  1.2587  1.2587  1.0773  1.0773  1.1616  1.0311  1.0311  0.8531  0.8531
  0.3494  0.3494  0.1316  0.1316  0.0052  0.0223  0.0300  0.1364  0.1364  0.1056
  0.2664  0.2664  0.5169  0.5169  0.6465  0.6465  0.7661  0.5399  0.5399  0.6143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.25629567
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275733.79120900
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.46226162
  PAW double counting   =     21600.47581561   -21650.26312660
  entropy T*S    EENTRO =        -0.00004002
  eigenvalues    EBANDS =     -3051.42266511
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.21280852 eV

  energy without entropy =     -473.21276850  energy(sigma->0) =     -473.21278851


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




--------------------------------------- Iteration      1( 152)  ---------------------------------------


    POTLOK:  cpu time      1.1694: real time      1.1766
    SETDIJ:  cpu time      0.0165: real time      0.0165
     EDDAV:  cpu time    130.7782: real time    131.9813
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      4.4373: real time      4.4727
    MIXING:  cpu time      0.1751: real time      0.1762
    --------------------------------------------
      LOOP:  cpu time    136.5774: real time    137.8242

 eigenvalue-minimisations  :  3688
 total energy-change (2. order) : 0.7647199E-01  (-0.8407987E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0342703 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.073234      0.000000     -2.031419 electrons x Angstroem
 Tr[quadrupol]     -2467.167945

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.208834 eV
 added-field ion interaction         39.618448 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13889E+00    rms(broyden)= 0.13889E+00
  rms(prec ) = 0.17024E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9746
  2.8883  2.8883  1.8345  1.8345  2.4003  2.1913  2.1913  1.9286  1.8223  1.7629
  1.7629  1.3488  1.3488  1.0791  1.0791  1.1257  1.0099  1.0099  0.8206  0.8206
  0.7188  0.6779  0.6124  0.6124  0.5227  0.5227  0.5541  0.5541  0.3553  0.3553
  0.1424  0.1424  0.2657  0.2657  0.0912  0.0912  0.0032  0.0275  0.0280  0.1610
  0.1083

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.46311307
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275741.34467777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.47215246
  PAW double counting   =     21587.84564077   -21637.61670466
  entropy T*S    EENTRO =        -0.00584375
  eigenvalues    EBANDS =     -3044.01987595
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.13633653 eV

  energy without entropy =     -473.13049278  energy(sigma->0) =     -473.13341466


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




--------------------------------------- Iteration      1( 153)  ---------------------------------------


    POTLOK:  cpu time      1.1678: real time      1.1755
    SETDIJ:  cpu time      0.0369: real time      0.0371
     EDDAV:  cpu time    118.2773: real time    119.3809
       DOS:  cpu time      0.0040: real time      0.0040
    CHARGE:  cpu time      4.4315: real time      4.4661
    MIXING:  cpu time      0.1817: real time      0.1828
    --------------------------------------------
      LOOP:  cpu time    124.0992: real time    125.2464

 eigenvalue-minimisations  :  3240
 total energy-change (2. order) :-0.2111338E-01  (-0.5147207E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0415108 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.068043      0.000000     -2.021595 electrons x Angstroem
 Tr[quadrupol]     -2467.497234

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.206819 eV
 added-field ion interaction         39.426842 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15141E+00    rms(broyden)= 0.15141E+00
  rms(prec ) = 0.19345E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9646
  2.9059  2.9059  2.4059  1.8274  1.8274  2.1976  2.1976  1.9611  1.7998  1.7511
  1.7511  1.3491  1.3491  1.1496  1.1496  1.1188  0.7494  0.7494  0.9717  0.9717
  0.3639  0.3639  0.2736  0.2736  0.0132  0.0132  0.1276  0.1276  0.0164  0.0436
  0.1212  0.1212  0.2639  0.2639  0.6743  0.6743  0.5565  0.5565  0.5869  0.5869
  0.7424  0.6591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.27352296
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275742.71519778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.45999715
  PAW double counting   =     21588.84207437   -21638.61630126
  entropy T*S    EENTRO =        -0.00495298
  eigenvalues    EBANDS =     -3042.46645168
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.15744991 eV

  energy without entropy =     -473.15249693  energy(sigma->0) =     -473.15497342


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




--------------------------------------- Iteration      1( 154)  ---------------------------------------


    POTLOK:  cpu time      1.1697: real time      1.1768
    SETDIJ:  cpu time      0.0170: real time      0.0171
     EDDAV:  cpu time    127.0791: real time    128.2570
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      4.4420: real time      4.4750
    MIXING:  cpu time      0.1878: real time      0.1890
    --------------------------------------------
      LOOP:  cpu time    132.8966: real time    134.1157

 eigenvalue-minimisations  :  3552
 total energy-change (2. order) :-0.1183281E-01  (-0.1665498E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0439914 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.066220      0.000000     -2.018143 electrons x Angstroem
 Tr[quadrupol]     -2467.714215

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.206114 eV
 added-field ion interaction         39.359530 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15701E+00    rms(broyden)= 0.15701E+00
  rms(prec ) = 0.20238E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9861
  2.8334  2.8334  2.4409  1.5098  1.5098  2.2189  2.2189  1.4579  1.4579  1.9620
  1.8419  1.8419  1.4830  1.4540  1.4540  1.2440  1.2440  1.1978  0.9675  0.9675
  0.4038  0.4038  0.1073  0.1073  0.0060  0.0258  0.0271  0.0888  0.0888  0.1143
  0.3088  0.3088  0.2635  0.2635  0.7108  0.7108  0.5668  0.5668  0.5827  0.5827
  0.6331  0.6331  0.7611

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.20691598
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275743.78478123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.45688124
  PAW double counting   =     21590.25091742   -21640.02740761
  entropy T*S    EENTRO =        -0.00427260
  eigenvalues    EBANDS =     -3041.33739522
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.16928272 eV

  energy without entropy =     -473.16501012  energy(sigma->0) =     -473.16714642


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




--------------------------------------- Iteration      1( 155)  ---------------------------------------


    POTLOK:  cpu time      1.1696: real time      1.1770
    SETDIJ:  cpu time      0.0186: real time      0.0189
     EDDAV:  cpu time    133.7447: real time    134.9643
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      4.4480: real time      4.4850
    MIXING:  cpu time      0.1913: real time      0.1925
    --------------------------------------------
      LOOP:  cpu time    139.5733: real time    140.8387

 eigenvalue-minimisations  :  3832
 total energy-change (2. order) :-0.1058258E-01  (-0.1279495E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0314499 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.066997      0.000000     -2.019614 electrons x Angstroem
 Tr[quadrupol]     -2468.677882

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.206414 eV
 added-field ion interaction         39.388216 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16681E+00    rms(broyden)= 0.16681E+00
  rms(prec ) = 0.18913E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9724
  3.1203  3.1203  1.7598  1.7598  2.3252  2.1647  2.1647  2.0468  1.7739  1.7739
  1.7206  1.4347  1.4347  1.2620  1.2620  1.2072  0.8794  0.8794  1.0423  1.0423
  0.2032  0.3909  0.3909  0.1436  0.1436  0.0017  0.0202  0.0309  0.0570  0.1112
  0.1350  0.2442  0.2442  0.3424  0.3424  0.6790  0.6790  0.5995  0.5995  0.7589
  0.5889  0.5889  0.6576  0.6576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.23530183
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275749.53454952
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.45554960
  PAW double counting   =     21592.60159415   -21642.38005406
  entropy T*S    EENTRO =        -0.00658961
  eigenvalues    EBANDS =     -3035.62097699
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.17986529 eV

  energy without entropy =     -473.17327568  energy(sigma->0) =     -473.17657049


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




--------------------------------------- Iteration      1( 156)  ---------------------------------------


    POTLOK:  cpu time      1.1684: real time      1.1763
    SETDIJ:  cpu time      0.0170: real time      0.0171
     EDDAV:  cpu time    122.5236: real time    123.7095
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.4462: real time      4.4804
    MIXING:  cpu time      0.1814: real time      0.1828
    --------------------------------------------
      LOOP:  cpu time    128.3374: real time    129.5668

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) :-0.5735089E-02  (-0.1467067E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0321519 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.066129      0.000000     -2.017971 electrons x Angstroem
 Tr[quadrupol]     -2468.783413

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.206078 eV
 added-field ion interaction         39.356168 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16955E+00    rms(broyden)= 0.16955E+00
  rms(prec ) = 0.19242E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9927
  2.6764  2.5193  2.3240  1.7397  1.7397  2.1633  2.0713  1.9927  1.8013  1.8013
  1.4678  1.4678  1.3572  1.2996  1.2996  1.0474  1.0474  1.0071  0.8870  0.8870
  0.3571  0.3571  0.1470  0.1470  0.2029  0.2029  0.0327  0.0038  0.1235  0.2446
  0.2446  0.2961  0.4877  0.4877  0.6042  0.6042  0.6824  0.6824  0.7057  0.4982

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.20358926
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275750.27905326
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.45674591
  PAW double counting   =     21592.33396922   -21642.11235101
  entropy T*S    EENTRO =        -0.00640061
  eigenvalues    EBANDS =     -3034.85195920
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.18560038 eV

  energy without entropy =     -473.17919977  energy(sigma->0) =     -473.18240008


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




--------------------------------------- Iteration      1( 157)  ---------------------------------------


    POTLOK:  cpu time      1.1725: real time      1.1801
    SETDIJ:  cpu time      0.0179: real time      0.0179
     EDDAV:  cpu time    135.7389: real time    137.0032
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.3725: real time      4.4118
    MIXING:  cpu time      0.1754: real time      0.1770
    --------------------------------------------
      LOOP:  cpu time    141.4776: real time    142.7905

 eigenvalue-minimisations  :  3880
 total energy-change (2. order) :-0.3862670E+00  (-0.1128650E+00)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0605443 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.033916      0.000000     -1.956998 electrons x Angstroem
 Tr[quadrupol]     -2461.933125

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.193813 eV
 added-field ion interaction         38.167018 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18752E+00    rms(broyden)= 0.18752E+00
  rms(prec ) = 0.25593E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0044
  2.6773  2.4500  2.4254  2.1846  2.1846  2.1363  2.0439  1.9935  1.5899  1.5899
  1.5404  1.5404  1.3018  1.3018  1.3467  1.0595  1.0595  0.9631  0.9631  0.8762
  0.8762  0.3634  0.3634  0.1612  0.1612  0.0004  0.0334  0.1420  0.1420  0.1180
  0.6501  0.6501  0.2601  0.2601  0.4278  0.4278  0.6712  0.6712  0.6677  0.3942
  0.5114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.02670470
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275708.62777983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.47598109
  PAW double counting   =     21586.77763322   -21636.56395856
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3075.73030725
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.57186734 eV

  energy without entropy =     -473.57186734  energy(sigma->0) =     -473.57186734


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




--------------------------------------- Iteration      1( 158)  ---------------------------------------


    POTLOK:  cpu time      1.1739: real time      1.1830
    SETDIJ:  cpu time      0.0139: real time      0.0139
     EDDAV:  cpu time    122.4919: real time    123.6315
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.3748: real time      4.4095
    MIXING:  cpu time      0.1813: real time      0.1822
    --------------------------------------------
      LOOP:  cpu time    128.2362: real time    129.4206

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) :-0.2302840E+00  (-0.9783738E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0646606 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.003391      0.000000     -1.899221 electrons x Angstroem
 Tr[quadrupol]     -2460.878053

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182538 eV
 added-field ion interaction         37.040212 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18727E+00    rms(broyden)= 0.18727E+00
  rms(prec ) = 0.25762E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9949
  2.6248  2.4358  2.4358  2.1812  2.1812  2.1649  2.0047  2.0047  1.5056  1.5056
  1.5448  1.5448  1.3896  1.2783  1.2783  0.1633  0.1633  0.1415  0.1415  0.0008
  0.0307  0.3581  0.3581  1.0550  1.0550  1.0373  1.0373  0.1191  0.8594  0.8594
  0.2461  0.2461  0.6174  0.6174  0.3506  0.6477  0.6477  0.5813  0.5813  0.6490
  0.6490  0.4932

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       128.91117387
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275702.40621708
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.44708818
  PAW double counting   =     21576.01126310   -21625.79425910
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3081.04105964
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.80215139 eV

  energy without entropy =     -473.80215139  energy(sigma->0) =     -473.80215139


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




--------------------------------------- Iteration      1( 159)  ---------------------------------------


    POTLOK:  cpu time      1.1715: real time      1.1793
    SETDIJ:  cpu time      0.0180: real time      0.0181
     EDDAV:  cpu time    122.7302: real time    123.8397
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.3709: real time      4.4048
    MIXING:  cpu time      0.1880: real time      0.1893
    --------------------------------------------
      LOOP:  cpu time    128.4791: real time    129.6317

 eigenvalue-minimisations  :  3384
 total energy-change (2. order) :-0.9356346E-02  (-0.1173108E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0636162 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.003836      0.000000     -1.900063 electrons x Angstroem
 Tr[quadrupol]     -2460.743701

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182700 eV
 added-field ion interaction         37.056620 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18812E+00    rms(broyden)= 0.18812E+00
  rms(prec ) = 0.25835E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9962
  2.6222  2.4478  2.4478  2.1783  2.1783  2.1714  2.0121  2.0121  1.6785  1.6785
  1.4191  1.3633  1.3633  1.3314  1.3314  1.0877  1.0877  0.9847  0.9847  0.8316
  0.8316  0.1609  0.1609  0.6631  0.6631  0.3620  0.3620  0.0009  0.0299  0.1385
  0.1385  0.1107  0.9497  0.2410  0.2410  0.3016  0.5597  0.5597  0.6623  0.6623
  0.6715  0.6715  0.4821

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       128.92741988
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275702.02326967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.45691713
  PAW double counting   =     21577.01148051   -21626.79374122
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3081.46017367
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.81150773 eV

  energy without entropy =     -473.81150773  energy(sigma->0) =     -473.81150773


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




--------------------------------------- Iteration      1( 160)  ---------------------------------------


    POTLOK:  cpu time      1.1714: real time      1.1790
    SETDIJ:  cpu time      0.0173: real time      0.0174
     EDDAV:  cpu time    133.1348: real time    134.3423
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.3871: real time      4.4203
    MIXING:  cpu time      0.1928: real time      0.1942
    --------------------------------------------
      LOOP:  cpu time    138.9042: real time    140.1539

 eigenvalue-minimisations  :  3744
 total energy-change (2. order) :-0.1402907E-01  (-0.9846578E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0634921 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.002263      0.000000     -1.897085 electrons x Angstroem
 Tr[quadrupol]     -2460.638171

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182128 eV
 added-field ion interaction         36.998556 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18813E+00    rms(broyden)= 0.18813E+00
  rms(prec ) = 0.25845E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0046
  2.6450  2.4334  2.4334  2.1992  1.9481  1.9481  2.0380  1.9909  1.6626  1.6626
  1.7424  1.7424  1.5552  1.1278  1.1278  1.2444  1.2444  0.1828  0.1828  0.0019
  0.0310  0.1509  0.1509  0.1005  0.3462  0.3462  1.0110  0.9786  0.9786  0.8448
  0.8448  0.7971  0.7971  0.2444  0.2444  0.6397  0.6397  0.4597  0.4597  0.5526
  0.5526  0.6598  0.6303  0.6303

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       128.86992802
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275701.93914969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.46628226
  PAW double counting   =     21575.75573498   -21625.53772753
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3081.51046415
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.82553680 eV

  energy without entropy =     -473.82553680  energy(sigma->0) =     -473.82553680


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




--------------------------------------- Iteration      1( 161)  ---------------------------------------


    POTLOK:  cpu time      1.1733: real time      1.1810
    SETDIJ:  cpu time      0.0172: real time      0.0172
     EDDAV:  cpu time    132.4142: real time    133.6418
       DOS:  cpu time      0.0086: real time      0.0087
    CHARGE:  cpu time      4.3756: real time      4.4103
    MIXING:  cpu time      0.1819: real time      0.1830
    --------------------------------------------
      LOOP:  cpu time    138.1709: real time    139.4421

 eigenvalue-minimisations  :  3744
 total energy-change (2. order) :-0.3809528E-01  (-0.6666665E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0630793 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.996509      0.000000     -1.886194 electrons x Angstroem
 Tr[quadrupol]     -2460.577372

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180043 eV
 added-field ion interaction         36.786146 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18924E+00    rms(broyden)= 0.18924E+00
  rms(prec ) = 0.25941E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0449
  2.5311  2.5311  2.2610  2.2610  1.8889  1.8889  2.1047  1.9633  1.9633  1.7524
  1.7524  1.6016  1.3514  1.3514  1.3204  1.0677  1.0677  0.9904  0.9904  0.1149
  0.1149  0.0299  0.1947  0.1947  0.4295  0.4295  0.7268  0.7268  0.8282  0.3167
  0.3167  0.2692  0.3853  0.3853  0.6816  0.6816  0.6325  0.6325  0.5336  0.5336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       128.65960273
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275702.24023081
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.47902309
  PAW double counting   =     21574.88350087   -21624.66725199
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3081.04813528
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.86363208 eV

  energy without entropy =     -473.86363208  energy(sigma->0) =     -473.86363208


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




--------------------------------------- Iteration      1( 162)  ---------------------------------------


    POTLOK:  cpu time      1.1672: real time      1.1742
    SETDIJ:  cpu time      0.0199: real time      0.0200
     EDDAV:  cpu time    131.8836: real time    133.0919
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.4501: real time      4.4829
    MIXING:  cpu time      0.1762: real time      0.1773
    --------------------------------------------
      LOOP:  cpu time    137.6978: real time    138.9471

 eigenvalue-minimisations  :  3744
 total energy-change (2. order) : 0.7317607E-01  (-0.3792208E-01)
 number of electron     240.0000000 magnetization 
 augmentation part        6.9615177 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.091820      0.000000     -2.066599 electrons x Angstroem
 Tr[quadrupol]     -2459.921443

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.216130 eV
 added-field ion interaction         40.304547 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.88987E+00    rms(broyden)= 0.88987E+00
  rms(prec ) = 0.10127E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0234
  2.5075  2.5075  2.2616  2.2616  2.1356  1.8987  1.8987  1.9502  1.9502  1.7698
  1.7698  1.5891  1.3302  1.3302  1.3273  1.0714  1.0714  0.9998  0.9998  0.1116
  0.1116  0.3571  0.3571  0.0200  0.0562  0.6810  0.6810  0.3493  0.3493  0.2154
  0.2734  0.2734  0.8323  0.4775  0.4775  0.6579  0.6579  0.6577  0.6577  0.4907
  0.5825

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.14191715
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275679.21534245
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.23531743
  PAW double counting   =     21600.96886662   -21650.76862149
  entropy T*S    EENTRO =        -0.02238873
  eigenvalues    EBANDS =     -3107.20006384
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.79045601 eV

  energy without entropy =     -473.76806728  energy(sigma->0) =     -473.77926165


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




--------------------------------------- Iteration      1( 163)  ---------------------------------------


    POTLOK:  cpu time      1.1605: real time      1.1676
    SETDIJ:  cpu time      0.0223: real time      0.0224
     EDDAV:  cpu time    132.7673: real time    133.9719
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.4570: real time      4.4896
    MIXING:  cpu time      0.1813: real time      0.1825
    --------------------------------------------
      LOOP:  cpu time    138.5891: real time    139.8346

 eigenvalue-minimisations  :  3640
 total energy-change (2. order) : 0.3272769E+00  (-0.4970758E-01)
 number of electron     240.0000000 magnetization 
 augmentation part        6.9488484 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.098768      0.000000     -2.079751 electrons x Angstroem
 Tr[quadrupol]     -2465.243346

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.218890 eV
 added-field ion interaction         40.561053 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61557E+00    rms(broyden)= 0.61557E+00
  rms(prec ) = 0.74087E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0041
  2.5233  2.5233  2.2564  2.2564  2.1399  1.8998  1.8998  1.9474  1.9474  1.7426
  1.7426  1.5104  1.2998  1.2998  1.3249  1.1309  1.1309  1.0106  1.0106  0.3762
  0.3762  0.1127  0.1127  0.6947  0.6947  0.0103  0.0648  0.3642  0.3642  0.1539
  0.2195  0.2785  0.2785  0.8298  0.4857  0.4857  0.6639  0.6639  0.6567  0.6567
  0.4802  0.5511

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.39566347
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275719.58503926
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.35491395
  PAW double counting   =     21595.44576638   -21645.22494075
  entropy T*S    EENTRO =        -0.01856289
  eigenvalues    EBANDS =     -3066.90083929
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.46317909 eV

  energy without entropy =     -473.44461619  energy(sigma->0) =     -473.45389764


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




--------------------------------------- Iteration      1( 164)  ---------------------------------------


    POTLOK:  cpu time      1.1581: real time      1.1653
    SETDIJ:  cpu time      0.0226: real time      0.0227
     EDDAV:  cpu time    121.7496: real time    122.8402
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.4510: real time      4.4846
    MIXING:  cpu time      0.1872: real time      0.1887
    --------------------------------------------
      LOOP:  cpu time    127.5692: real time    128.7022

 eigenvalue-minimisations  :  3408
 total energy-change (2. order) : 0.9636640E-01  (-0.2618247E-01)
 number of electron     240.0000000 magnetization 
 augmentation part        6.9514081 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.099422      0.000000     -2.080989 electrons x Angstroem
 Tr[quadrupol]     -2466.153172

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.219150 eV
 added-field ion interaction         40.585206 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41004E+00    rms(broyden)= 0.41004E+00
  rms(prec ) = 0.52634E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9859
  2.5182  2.5182  2.2479  2.2479  2.1461  1.8865  1.8865  1.9443  1.9443  1.7377
  1.7377  1.2211  1.2211  1.3183  1.3183  1.4685  1.3404  1.0205  1.0205  0.7013
  0.7013  0.8305  0.3663  0.3663  0.6751  0.6751  0.6489  0.6489  0.1130  0.1130
  0.4700  0.4700  0.3579  0.3579  0.0104  0.2726  0.2726  0.0817  0.1143  0.2184
  0.1650  0.4794  0.5408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.41955536
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275727.58229681
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.39353646
  PAW double counting   =     21602.73643890   -21652.51673273
  entropy T*S    EENTRO =        -0.01285771
  eigenvalues    EBANDS =     -3058.87431544
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.36681268 eV

  energy without entropy =     -473.35395497  energy(sigma->0) =     -473.36038383


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




--------------------------------------- Iteration      1( 165)  ---------------------------------------


    POTLOK:  cpu time      1.1595: real time      1.1667
    SETDIJ:  cpu time      0.0209: real time      0.0209
     EDDAV:  cpu time    119.5437: real time    120.6503
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      4.4297: real time      4.4680
    MIXING:  cpu time      0.1896: real time      0.1908
    --------------------------------------------
      LOOP:  cpu time    125.3519: real time    126.5054

 eigenvalue-minimisations  :  3296
 total energy-change (2. order) : 0.2517755E+00  (-0.1040157E-01)
 number of electron     240.0000000 magnetization 
 augmentation part        6.9911362 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.077298      0.000000     -2.039112 electrons x Angstroem
 Tr[quadrupol]     -2465.278707

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.210419 eV
 added-field ion interaction         39.768479 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22250E+00    rms(broyden)= 0.22250E+00
  rms(prec ) = 0.26078E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9682
  2.5224  2.5224  2.2370  2.2370  2.2082  1.9205  1.9205  1.9679  1.8275  1.6835
  1.6835  1.3977  1.3977  1.3115  1.3115  1.2200  1.2200  1.0190  1.0190  0.7888
  0.7888  0.8366  0.4007  0.4007  0.0969  0.6771  0.6771  0.1170  0.1170  0.6087
  0.6087  0.0046  0.0853  0.0853  0.4699  0.4699  0.3007  0.3007  0.3354  0.3354
  0.2201  0.2201  0.5594  0.4708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.61156000
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275721.23220407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.38405217
  PAW double counting   =     21606.47623996   -21656.26813037
  entropy T*S    EENTRO =        -0.02123757
  eigenvalues    EBANDS =     -3064.13517661
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.11503719 eV

  energy without entropy =     -473.09379962  energy(sigma->0) =     -473.10441841


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




--------------------------------------- Iteration      1( 166)  ---------------------------------------


    POTLOK:  cpu time      1.1573: real time      1.1652
    SETDIJ:  cpu time      0.0173: real time      0.0174
     EDDAV:  cpu time    121.3498: real time    122.5011
       DOS:  cpu time      0.0072: real time      0.0073
    CHARGE:  cpu time      4.4354: real time      4.4734
    MIXING:  cpu time      0.1824: real time      0.1837
    --------------------------------------------
      LOOP:  cpu time    127.1494: real time    128.3479

 eigenvalue-minimisations  :  3304
 total energy-change (2. order) :-0.1939650E-01  (-0.1372023E-02)
 number of electron     240.0000000 magnetization 
 augmentation part        6.9662183 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.080385      0.000000     -2.044954 electrons x Angstroem
 Tr[quadrupol]     -2465.456249

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.211626 eV
 added-field ion interaction         39.882425 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36287E+00    rms(broyden)= 0.36287E+00
  rms(prec ) = 0.44672E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9202
  2.4549  2.4549  2.2863  2.2118  1.9723  1.8092  1.8092  1.6971  1.6971  1.6775
  1.6304  1.2915  1.2915  1.1484  1.1484  0.5129  0.5129  0.9299  0.8709  0.8709
  0.7443  0.7443  0.6660  0.5151  0.5151  0.4846  0.4846  0.0877  0.0877  0.1026
  0.1026  0.3385  0.3385  0.3855  0.2725  0.2725  0.0235  0.0453  0.1419  0.1760

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.72429809
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275722.69737267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.38635224
  PAW double counting   =     21605.63131069   -21655.42161870
  entropy T*S    EENTRO =        -0.01904282
  eigenvalues    EBANDS =     -3062.80821981
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.13443369 eV

  energy without entropy =     -473.11539087  energy(sigma->0) =     -473.12491228


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




--------------------------------------- Iteration      1( 167)  ---------------------------------------


    POTLOK:  cpu time      1.1548: real time      1.1632
    SETDIJ:  cpu time      0.0186: real time      0.0187
     EDDAV:  cpu time    138.1280: real time    139.4543
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.4472: real time      4.4819
    MIXING:  cpu time      0.1763: real time      0.1772
    --------------------------------------------
      LOOP:  cpu time    143.9259: real time    145.2963

 eigenvalue-minimisations  :  3912
 total energy-change (2. order) :-0.1526556E+00  (-0.1062561E-01)
 number of electron     240.0000000 magnetization 
 augmentation part        6.9531993 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.094092      0.000000     -2.070900 electrons x Angstroem
 Tr[quadrupol]     -2466.240344

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.217031 eV
 added-field ion interaction         40.388439 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36747E+00    rms(broyden)= 0.36747E+00
  rms(prec ) = 0.47899E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9121
  2.3756  2.3756  2.2433  2.2016  2.0427  1.8822  1.8822  1.7954  1.6854  1.6854
  1.4130  1.4130  1.4358  1.1584  1.1584  0.4756  0.4756  0.8814  0.8814  0.8451
  0.7346  0.7346  0.0786  0.0786  0.0993  0.0993  0.0449  0.0449  0.6765  0.2077
  0.2077  0.5093  0.5093  0.5603  0.3347  0.3347  0.4602  0.4022  0.4022  0.2271
  0.3446

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.22490801
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275727.94623460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.40310615
  PAW double counting   =     21603.96847074   -21653.75400120
  entropy T*S    EENTRO =        -0.01304272
  eigenvalues    EBANDS =     -3058.24015502
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.28708933 eV

  energy without entropy =     -473.27404661  energy(sigma->0) =     -473.28056797


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




--------------------------------------- Iteration      1( 168)  ---------------------------------------


    POTLOK:  cpu time      1.1596: real time      1.1707
    SETDIJ:  cpu time      0.0166: real time      0.0167
     EDDAV:  cpu time    139.3549: real time    140.6399
       DOS:  cpu time      0.0044: real time      0.0044
    CHARGE:  cpu time      4.4332: real time      4.4685
    MIXING:  cpu time      0.1815: real time      0.1825
    --------------------------------------------
      LOOP:  cpu time    145.1502: real time    146.4828

 eigenvalue-minimisations  :  3936
 total energy-change (2. order) : 0.1536936E+00  (-0.2126875E-01)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0103897 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.077369      0.000000     -2.039247 electrons x Angstroem
 Tr[quadrupol]     -2464.397060

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.210447 eV
 added-field ion interaction         39.771117 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17483E+00    rms(broyden)= 0.17483E+00
  rms(prec ) = 0.18957E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9143
  2.3369  2.3369  2.2549  2.2101  2.0330  1.9452  1.9452  1.8068  1.7092  1.7092
  1.4812  1.3909  1.3909  1.1717  1.1717  0.5073  0.5073  1.0054  0.8572  0.8572
  0.9030  0.0492  0.0492  0.1010  0.1010  0.0499  0.0499  0.2411  0.2411  0.3536
  0.3536  0.7184  0.4904  0.4904  0.6402  0.5389  0.5389  0.5558  0.5082  0.2528
  0.2528  0.2914

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.61416984
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275713.21483335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.35709978
  PAW double counting   =     21600.41886865   -21650.20499198
  entropy T*S    EENTRO =        -0.01936272
  eigenvalues    EBANDS =     -3072.15420521
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.13339571 eV

  energy without entropy =     -473.11403299  energy(sigma->0) =     -473.12371435


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




--------------------------------------- Iteration      1( 169)  ---------------------------------------


    POTLOK:  cpu time      1.1613: real time      1.1685
    SETDIJ:  cpu time      0.0180: real time      0.0181
     EDDAV:  cpu time    117.8340: real time    118.9236
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      4.4509: real time      4.4889
    MIXING:  cpu time      0.1869: real time      0.1881
    --------------------------------------------
      LOOP:  cpu time    123.6521: real time    124.7882

 eigenvalue-minimisations  :  3216
 total energy-change (2. order) :-0.4978800E-01  (-0.7042477E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9651474 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.083924      0.000000     -2.051653 electrons x Angstroem
 Tr[quadrupol]     -2464.291178

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.213015 eV
 added-field ion interaction         40.013069 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46262E+00    rms(broyden)= 0.46262E+00
  rms(prec ) = 0.55688E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9068
  2.3015  2.3015  2.2888  2.2023  1.9632  1.9632  1.9387  1.9387  1.7064  1.7064
  1.4711  1.4711  1.3436  1.1872  1.1872  1.0059  0.8729  0.8729  0.8733  0.4942
  0.4942  0.7198  0.7198  0.6892  0.6892  0.0857  0.0857  0.1154  0.1154  0.0243
  0.0383  0.3680  0.3680  0.2386  0.2386  0.5870  0.4745  0.4745  0.4003  0.1587
  0.2613  0.2613  0.2935

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.85355392
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275711.63727857
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.34912244
  PAW double counting   =     21595.27142132   -21645.05075133
  entropy T*S    EENTRO =        -0.01702297
  eigenvalues    EBANDS =     -3074.02208783
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.18318370 eV

  energy without entropy =     -473.16616074  energy(sigma->0) =     -473.17467222


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




--------------------------------------- Iteration      1( 170)  ---------------------------------------


    POTLOK:  cpu time      1.1617: real time      1.1692
    SETDIJ:  cpu time      0.0157: real time      0.0157
     EDDAV:  cpu time    119.7221: real time    120.8123
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      4.4369: real time      4.4733
    MIXING:  cpu time      0.1930: real time      0.1948
    --------------------------------------------
      LOOP:  cpu time    125.5305: real time    126.6664

 eigenvalue-minimisations  :  3248
 total energy-change (2. order) :-0.5711199E-01  (-0.2809572E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9642073 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.088054      0.000000     -2.059471 electrons x Angstroem
 Tr[quadrupol]     -2464.714856

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.214642 eV
 added-field ion interaction         40.165530 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45857E+00    rms(broyden)= 0.45857E+00
  rms(prec ) = 0.55618E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9011
  2.2875  2.2875  2.2823  2.2050  1.9247  1.9247  1.9653  1.9653  1.7288  1.7288
  1.5072  1.5072  1.3209  1.1737  1.1737  0.9455  0.9455  1.0126  0.8772  0.7874
  0.7874  0.4216  0.4216  0.6864  0.6864  0.5751  0.0947  0.0947  0.0458  0.0458
  0.0289  0.4691  0.4691  0.4736  0.3642  0.3642  0.2575  0.2575  0.3107  0.3107
  0.1269  0.2503  0.2503  0.3075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.00438790
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275712.59738720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.32810009
  PAW double counting   =     21597.03842451   -21646.81746092
  entropy T*S    EENTRO =        -0.01655352
  eigenvalues    EBANDS =     -3073.24966586
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.24029570 eV

  energy without entropy =     -473.22374218  energy(sigma->0) =     -473.23201894


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




--------------------------------------- Iteration      1( 171)  ---------------------------------------


    POTLOK:  cpu time      1.1603: real time      1.1684
    SETDIJ:  cpu time      0.0180: real time      0.0181
     EDDAV:  cpu time    129.7107: real time    130.9168
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.4492: real time      4.4877
    MIXING:  cpu time      0.1829: real time      0.1839
    --------------------------------------------
      LOOP:  cpu time    135.5221: real time    136.7759

 eigenvalue-minimisations  :  3608
 total energy-change (2. order) :-0.1506438E-01  (-0.2134526E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9644891 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.088341      0.000000     -2.060015 electrons x Angstroem
 Tr[quadrupol]     -2464.929187

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.214755 eV
 added-field ion interaction         40.176150 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45206E+00    rms(broyden)= 0.45206E+00
  rms(prec ) = 0.55052E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9062
  2.4423  2.2899  2.2899  2.0784  2.0784  1.9286  1.9286  1.8934  1.4598  1.4598
  1.5341  1.2424  1.2424  1.1882  1.1882  0.4693  0.4693  0.9538  0.7206  0.7206
  0.7758  0.7758  0.7216  0.5429  0.5429  0.0884  0.0884  0.1012  0.1012  0.0322
  0.0322  0.3249  0.3249  0.3597  0.3597  0.4616  0.1592  0.1900  0.3432  0.3432

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.01489470
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275712.98445363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31950197
  PAW double counting   =     21597.11625195   -21646.89434854
  entropy T*S    EENTRO =        -0.01665280
  eigenvalues    EBANDS =     -3072.88041303
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.25536008 eV

  energy without entropy =     -473.23870727  energy(sigma->0) =     -473.24703368


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




--------------------------------------- Iteration      1( 172)  ---------------------------------------


    POTLOK:  cpu time      1.1595: real time      1.1671
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time    133.9496: real time    135.1980
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.4426: real time      4.4795
    MIXING:  cpu time      0.1750: real time      0.1766
    --------------------------------------------
      LOOP:  cpu time    139.7466: real time    141.0412

 eigenvalue-minimisations  :  3776
 total energy-change (2. order) : 0.4379564E-01  (-0.2664372E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9667067 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.081222      0.000000     -2.046539 electrons x Angstroem
 Tr[quadrupol]     -2464.972526

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.211955 eV
 added-field ion interaction         39.913334 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46223E+00    rms(broyden)= 0.46223E+00
  rms(prec ) = 0.55936E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9256
  2.4683  2.3031  2.2763  2.1740  2.1740  2.0365  2.0365  1.9868  1.6658  1.6658
  1.4548  1.4548  1.1154  1.1154  1.0340  1.0340  1.0955  0.4550  0.4550  0.7980
  0.7980  0.6961  0.6961  0.6931  0.5015  0.5015  0.4082  0.4082  0.2707  0.2707
  0.0766  0.0766  0.0588  0.0588  0.0198  0.4563  0.1492  0.1492  0.1887  0.3359
  0.3359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.75487879
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275711.43296014
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.30454873
  PAW double counting   =     21596.53831650   -21646.31548596
  entropy T*S    EENTRO =        -0.01679023
  eigenvalues    EBANDS =     -3074.11393143
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.21156444 eV

  energy without entropy =     -473.19477421  energy(sigma->0) =     -473.20316932


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




--------------------------------------- Iteration      1( 173)  ---------------------------------------


    POTLOK:  cpu time      1.1583: real time      1.1678
    SETDIJ:  cpu time      0.0180: real time      0.0181
     EDDAV:  cpu time    123.8624: real time    125.0328
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      4.4365: real time      4.4738
    MIXING:  cpu time      0.1814: real time      0.1825
    --------------------------------------------
      LOOP:  cpu time    129.6580: real time    130.8764

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) : 0.6273167E-01  (-0.1164212E-01)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0158632 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.069280      0.000000     -2.023935 electrons x Angstroem
 Tr[quadrupol]     -2465.084404

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.207298 eV
 added-field ion interaction         39.472483 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18573E+00    rms(broyden)= 0.18573E+00
  rms(prec ) = 0.20221E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9269
  2.8833  2.4691  2.2672  2.2672  2.1596  2.0235  2.0235  1.7666  1.7666  1.6773
  1.4639  1.4639  1.1659  1.1659  1.1473  1.0699  1.0699  0.4397  0.4397  0.7693
  0.7334  0.7334  0.5552  0.5552  0.6402  0.6402  0.0761  0.0761  0.0300  0.0300
  0.0715  0.0715  0.3267  0.3267  0.2637  0.2637  0.1708  0.1708  0.4758  0.4758
  0.4168  0.3285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.31868444
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275710.15573010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.28515283
  PAW double counting   =     21597.77825953   -21647.55683454
  entropy T*S    EENTRO =        -0.01990360
  eigenvalues    EBANDS =     -3074.86832064
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.14883277 eV

  energy without entropy =     -473.12892917  energy(sigma->0) =     -473.13888097


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




--------------------------------------- Iteration      1( 174)  ---------------------------------------


    POTLOK:  cpu time      1.1586: real time      1.1661
    SETDIJ:  cpu time      0.0275: real time      0.0276
     EDDAV:  cpu time    124.3211: real time    125.5119
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      4.4478: real time      4.4813
    MIXING:  cpu time      0.1891: real time      0.1902
    --------------------------------------------
      LOOP:  cpu time    130.1450: real time    131.3781

 eigenvalue-minimisations  :  3456
 total energy-change (2. order) :-0.3649957E-02  (-0.1610503E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0382103 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.063637      0.000000     -2.013255 electrons x Angstroem
 Tr[quadrupol]     -2465.178089

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.205116 eV
 added-field ion interaction         39.264198 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10324E+00    rms(broyden)= 0.10324E+00
  rms(prec ) = 0.12384E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9236
  2.9211  2.4351  2.3586  2.2079  2.2079  2.0444  2.0444  1.7328  1.7328  1.6486
  1.4883  1.4883  1.1239  1.1239  1.2465  1.0745  1.0745  0.6675  0.6675  0.4940
  0.4940  0.7716  0.7716  0.6442  0.6442  0.6535  0.5080  0.5080  0.0455  0.0455
  0.0860  0.0860  0.4396  0.0323  0.2992  0.2992  0.2897  0.2897  0.1906  0.1906
  0.1469  0.1884  0.3103

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.11258176
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275710.30723163
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.27999160
  PAW double counting   =     21598.79066059   -21648.56962301
  entropy T*S    EENTRO =        -0.01061966
  eigenvalues    EBANDS =     -3074.51810168
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.15248273 eV

  energy without entropy =     -473.14186307  energy(sigma->0) =     -473.14717290


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




--------------------------------------- Iteration      1( 175)  ---------------------------------------


    POTLOK:  cpu time      1.1590: real time      1.1673
    SETDIJ:  cpu time      0.0178: real time      0.0179
     EDDAV:  cpu time    117.8384: real time    118.9375
       DOS:  cpu time      0.0070: real time      0.0070
    CHARGE:  cpu time      4.4367: real time      4.4757
    MIXING:  cpu time      0.1924: real time      0.1942
    --------------------------------------------
      LOOP:  cpu time    123.6513: real time    124.7997

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) : 0.5924578E-02  (-0.2337869E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0057449 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.068711      0.000000     -2.022859 electrons x Angstroem
 Tr[quadrupol]     -2465.552728

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.207078 eV
 added-field ion interaction         39.451493 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23953E+00    rms(broyden)= 0.23953E+00
  rms(prec ) = 0.27215E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9291
  2.8893  2.4145  2.3607  2.2559  2.1674  2.1674  1.9851  1.7393  1.7393  1.6572
  1.3046  1.3046  1.4402  1.4024  1.4024  0.9948  0.9948  0.8436  0.8436  0.8047
  0.8047  0.4617  0.4617  0.6475  0.6475  0.6538  0.0551  0.0551  0.0859  0.0859
  0.0235  0.3010  0.3010  0.5039  0.3873  0.3873  0.4122  0.4122  0.4468  0.1377
  0.1887  0.1887  0.2586  0.2586

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.29791452
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275712.62955247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.27996668
  PAW double counting   =     21595.83256760   -21645.60598709
  entropy T*S    EENTRO =        -0.02171101
  eigenvalues    EBANDS =     -3072.36961567
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.14655815 eV

  energy without entropy =     -473.12484713  energy(sigma->0) =     -473.13570264


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




--------------------------------------- Iteration      1( 176)  ---------------------------------------


    POTLOK:  cpu time      1.1581: real time      1.1668
    SETDIJ:  cpu time      0.0149: real time      0.0149
     EDDAV:  cpu time    128.8813: real time    130.1014
       DOS:  cpu time      0.0016: real time      0.0017
    CHARGE:  cpu time      4.4197: real time      4.4532
    MIXING:  cpu time      0.1832: real time      0.1847
    --------------------------------------------
      LOOP:  cpu time    134.6589: real time    135.9228

 eigenvalue-minimisations  :  3600
 total energy-change (2. order) :-0.3207500E-01  (-0.1921692E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9672052 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.071749      0.000000     -2.028608 electrons x Angstroem
 Tr[quadrupol]     -2466.293315

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.208257 eV
 added-field ion interaction         39.563628 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44454E+00    rms(broyden)= 0.44454E+00
  rms(prec ) = 0.54201E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9094
  2.9791  2.4402  1.8882  1.8882  2.1649  2.1649  2.0191  2.0191  1.8260  1.5359
  1.5359  1.5709  1.1007  1.1007  0.8563  0.8563  0.8832  0.7091  0.7091  0.6984
  0.0948  0.5957  0.3319  0.3319  0.4269  0.4269  0.0104  0.0928  0.0928  0.5074
  0.3792  0.3792  0.4478  0.3889  0.0374  0.2037  0.2037  0.1423  0.1684  0.1684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.40887086
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275717.28525827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.28391538
  PAW double counting   =     21595.69378863   -21645.46379891
  entropy T*S    EENTRO =        -0.01730999
  eigenvalues    EBANDS =     -3067.86870014
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.17863315 eV

  energy without entropy =     -473.16132316  energy(sigma->0) =     -473.16997815


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




--------------------------------------- Iteration      1( 177)  ---------------------------------------


    POTLOK:  cpu time      1.1559: real time      1.1644
    SETDIJ:  cpu time      0.0171: real time      0.0171
     EDDAV:  cpu time    116.9582: real time    118.0882
       DOS:  cpu time      0.0063: real time      0.0063
    CHARGE:  cpu time      4.4472: real time      4.4859
    MIXING:  cpu time      0.1756: real time      0.1767
    --------------------------------------------
      LOOP:  cpu time    122.7603: real time    123.9386

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) : 0.1544920E-01  (-0.1050945E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9707930 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.068106      0.000000     -2.021714 electrons x Angstroem
 Tr[quadrupol]     -2466.808745

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.206844 eV
 added-field ion interaction         39.429170 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42958E+00    rms(broyden)= 0.42958E+00
  rms(prec ) = 0.52178E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9113
  2.9802  2.1362  2.1362  2.3800  2.1597  2.1431  2.1431  1.8628  1.8531  1.5705
  1.4175  1.4175  1.1938  1.1938  0.9413  0.9413  0.7853  0.7853  0.8319  0.6724
  0.3382  0.3382  0.4218  0.4218  0.5493  0.5493  0.0367  0.0367  0.0175  0.1346
  0.1346  0.2526  0.2526  0.1335  0.1335  0.1666  0.2197  0.3936  0.3936  0.4588
  0.4342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.27582617
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275719.76953243
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.28314963
  PAW double counting   =     21596.60367312   -21646.37261155
  entropy T*S    EENTRO =        -0.01878105
  eigenvalues    EBANDS =     -3065.23476714
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.16318395 eV

  energy without entropy =     -473.14440290  energy(sigma->0) =     -473.15379342


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




--------------------------------------- Iteration      1( 178)  ---------------------------------------


    POTLOK:  cpu time      1.1556: real time      1.1641
    SETDIJ:  cpu time      0.0157: real time      0.0158
     EDDAV:  cpu time    126.8202: real time    128.0064
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.4319: real time      4.4749
    MIXING:  cpu time      0.1817: real time      0.1827
    --------------------------------------------
      LOOP:  cpu time    132.6060: real time    133.8448

 eigenvalue-minimisations  :  3544
 total energy-change (2. order) : 0.1555546E-01  (-0.5445568E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9803848 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.063848      0.000000     -2.013653 electrons x Angstroem
 Tr[quadrupol]     -2467.285423

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.205198 eV
 added-field ion interaction         39.271966 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37854E+00    rms(broyden)= 0.37854E+00
  rms(prec ) = 0.45487E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9343
  3.2605  2.1969  2.1969  2.2984  2.2562  2.2562  2.1523  1.9848  1.8387  1.4995
  1.4995  1.5625  1.2062  1.2062  0.9557  0.9557  0.7762  0.7762  0.8468  0.7710
  0.7710  0.3178  0.3178  0.6057  0.6057  0.4017  0.4017  0.0268  0.0268  0.1139
  0.1139  0.0407  0.2000  0.2000  0.1603  0.1603  0.1623  0.3742  0.3742  0.4999
  0.4221  0.4487

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.12026864
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275722.02909021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.27722402
  PAW double counting   =     21597.57804858   -21647.34578102
  entropy T*S    EENTRO =        -0.02140396
  eigenvalues    EBANDS =     -3062.79675384
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.14762849 eV

  energy without entropy =     -473.12622453  energy(sigma->0) =     -473.13692651


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




--------------------------------------- Iteration      1( 179)  ---------------------------------------


    POTLOK:  cpu time      1.1548: real time      1.1620
    SETDIJ:  cpu time      0.0234: real time      0.0235
     EDDAV:  cpu time    125.5214: real time    126.7133
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      4.4500: real time      4.4841
    MIXING:  cpu time      0.1866: real time      0.1876
    --------------------------------------------
      LOOP:  cpu time    131.3371: real time    132.5715

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) : 0.1942237E-01  (-0.1652406E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9947412 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.058617      0.000000     -2.003753 electrons x Angstroem
 Tr[quadrupol]     -2468.228317

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203185 eV
 added-field ion interaction         39.078877 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28642E+00    rms(broyden)= 0.28642E+00
  rms(prec ) = 0.33782E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9511
  3.4071  2.2372  2.2372  2.3762  2.3762  2.2834  2.1852  1.9898  1.7533  1.5292
  1.5292  1.5637  1.0728  1.0728  1.1819  1.1819  0.9527  0.9527  0.7904  0.7904
  0.8466  0.3402  0.3402  0.6465  0.6465  0.4124  0.4124  0.1164  0.1164  0.0339
  0.0339  0.0296  0.1970  0.1970  0.1554  0.1554  0.1569  0.5748  0.3272  0.3928
  0.3928  0.4546  0.4546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.92919180
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275727.02035185
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.27406997
  PAW double counting   =     21599.58332924   -21649.34914907
  entropy T*S    EENTRO =        -0.02208102
  eigenvalues    EBANDS =     -3057.59307449
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.12820612 eV

  energy without entropy =     -473.10612511  energy(sigma->0) =     -473.11716561


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




--------------------------------------- Iteration      1( 180)  ---------------------------------------


    POTLOK:  cpu time      1.1548: real time      1.1626
    SETDIJ:  cpu time      0.0144: real time      0.0145
     EDDAV:  cpu time    129.4465: real time    130.6721
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.4452: real time      4.4916
    MIXING:  cpu time      0.1927: real time      0.1940
    --------------------------------------------
      LOOP:  cpu time    135.2544: real time    136.5357

 eigenvalue-minimisations  :  3624
 total energy-change (2. order) :-0.6856873E-02  (-0.9294016E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9708768 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.057962      0.000000     -2.002513 electrons x Angstroem
 Tr[quadrupol]     -2469.345258

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202933 eV
 added-field ion interaction         39.054688 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38721E+00    rms(broyden)= 0.38721E+00
  rms(prec ) = 0.47802E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9722
  3.4447  2.8125  2.8125  2.2966  2.2386  2.2386  2.1792  1.9676  1.9676  1.5694
  1.5694  1.5637  1.1242  1.1242  1.1798  1.1798  0.9492  0.9492  0.7948  0.7948
  0.8459  0.3085  0.3085  0.4605  0.4605  0.6442  0.6442  0.0188  0.0188  0.1001
  0.1001  0.0409  0.1779  0.1779  0.4017  0.4017  0.1558  0.2287  0.2287  0.5790
  0.3387  0.4428  0.4686  0.4686

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.90525412
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275733.87623007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.28620063
  PAW double counting   =     21600.68872186   -21650.45267332
  entropy T*S    EENTRO =        -0.01892541
  eigenvalues    EBANDS =     -3050.73727011
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.13506299 eV

  energy without entropy =     -473.11613759  energy(sigma->0) =     -473.12560029


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




--------------------------------------- Iteration      1( 181)  ---------------------------------------


    POTLOK:  cpu time      1.1520: real time      1.1599
    SETDIJ:  cpu time      0.0174: real time      0.0175
     EDDAV:  cpu time    120.6581: real time    121.7885
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.4398: real time      4.4775
    MIXING:  cpu time      0.1764: real time      0.1773
    --------------------------------------------
      LOOP:  cpu time    126.4444: real time    127.6214

 eigenvalue-minimisations  :  3336
 total energy-change (2. order) : 0.1817879E-01  (-0.4433330E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9829894 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.055356      0.000000     -1.997581 electrons x Angstroem
 Tr[quadrupol]     -2469.709228

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.201935 eV
 added-field ion interaction         38.958503 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31505E+00    rms(broyden)= 0.31505E+00
  rms(prec ) = 0.38441E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9317
  2.6427  2.6427  2.3593  2.2491  2.2491  2.0723  1.9867  1.9867  1.5589  1.5589
  1.3696  1.2791  1.2791  0.9302  0.9302  0.9813  0.9813  0.8825  0.8825  0.6322
  0.6042  0.6042  0.4619  0.4619  0.5385  0.0507  0.2553  0.2553  0.0020  0.0431
  0.1029  0.1029  0.4243  0.4243  0.1518  0.1692  0.2889  0.2889  0.3054  0.2798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.81006821
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275735.89756442
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.28793839
  PAW double counting   =     21600.97791477   -21650.74137721
  entropy T*S    EENTRO =        -0.02141462
  eigenvalues    EBANDS =     -3048.60230863
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.11688420 eV

  energy without entropy =     -473.09546958  energy(sigma->0) =     -473.10617689


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




--------------------------------------- Iteration      1( 182)  ---------------------------------------


    POTLOK:  cpu time      1.1611: real time      1.1688
    SETDIJ:  cpu time      0.0123: real time      0.0123
     EDDAV:  cpu time    116.0577: real time    117.1165
       DOS:  cpu time      0.0091: real time      0.0091
    CHARGE:  cpu time      4.4339: real time      4.4731
    MIXING:  cpu time      0.1769: real time      0.1778
    --------------------------------------------
      LOOP:  cpu time    121.8510: real time    122.9578

 eigenvalue-minimisations  :  3184
 total energy-change (2. order) :-0.4792069E-01  (-0.2766780E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9649373 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.065962      0.000000     -2.017655 electrons x Angstroem
 Tr[quadrupol]     -2468.131926

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.206014 eV
 added-field ion interaction         39.350004 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43067E+00    rms(broyden)= 0.43067E+00
  rms(prec ) = 0.53049E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9353
  2.6631  2.6631  2.3805  2.2759  2.2759  2.0740  2.0033  2.0033  1.5087  1.5087
  1.4488  1.2733  1.2733  0.9327  0.9327  1.1515  1.0117  1.0117  0.7921  0.7921
  0.4063  0.4063  0.6133  0.6133  0.5617  0.5617  0.0514  0.2521  0.2521  0.0007
  0.0168  0.4205  0.4205  0.0944  0.1571  0.1653  0.1653  0.3447  0.2939  0.2939
  0.2811

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.19748973
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275727.40397781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.29797063
  PAW double counting   =     21599.58303392   -21649.35156426
  entropy T*S    EENTRO =        -0.01670912
  eigenvalues    EBANDS =     -3057.54090728
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.16480489 eV

  energy without entropy =     -473.14809577  energy(sigma->0) =     -473.15645033


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




--------------------------------------- Iteration      1( 183)  ---------------------------------------


    POTLOK:  cpu time      1.1567: real time      1.1640
    SETDIJ:  cpu time      0.0180: real time      0.0181
     EDDAV:  cpu time    122.2990: real time    123.4465
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.4409: real time      4.4785
    MIXING:  cpu time      0.1773: real time      0.1782
    --------------------------------------------
      LOOP:  cpu time    128.0928: real time    129.2862

 eigenvalue-minimisations  :  3384
 total energy-change (2. order) : 0.1708652E-01  (-0.1118750E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9687016 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.064692      0.000000     -2.015251 electrons x Angstroem
 Tr[quadrupol]     -2468.187616

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.205523 eV
 added-field ion interaction         39.303125 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41606E+00    rms(broyden)= 0.41606E+00
  rms(prec ) = 0.50919E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9480
  2.6522  2.6522  2.4228  2.2134  2.2134  2.0845  2.0845  1.8303  1.5573  1.5573
  1.6091  1.6091  1.3337  1.3337  0.9087  0.9087  0.9961  0.9961  0.8248  0.8248
  0.7531  0.4463  0.4463  0.6184  0.6184  0.2529  0.2529  0.0203  0.0035  0.0258
  0.5863  0.4959  0.4959  0.1209  0.1209  0.1490  0.2025  0.2695  0.2695  0.2814
  0.4098  0.3633

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.15110179
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275727.55997818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.30005420
  PAW double counting   =     21600.36333228   -21650.13353638
  entropy T*S    EENTRO =        -0.01857953
  eigenvalues    EBANDS =     -3057.31997186
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.14771837 eV

  energy without entropy =     -473.12913885  energy(sigma->0) =     -473.13842861


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




--------------------------------------- Iteration      1( 184)  ---------------------------------------


    POTLOK:  cpu time      1.1567: real time      1.1639
    SETDIJ:  cpu time      0.0166: real time      0.0167
     EDDAV:  cpu time    128.2581: real time    129.4665
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.4250: real time      4.4602
    MIXING:  cpu time      0.1864: real time      0.1877
    --------------------------------------------
      LOOP:  cpu time    134.0437: real time    135.2958

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) : 0.1151897E-01  (-0.3519321E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9765045 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.063737      0.000000     -2.013444 electrons x Angstroem
 Tr[quadrupol]     -2468.165384

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.205155 eV
 added-field ion interaction         39.267880 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37433E+00    rms(broyden)= 0.37433E+00
  rms(prec ) = 0.45382E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9585
  2.7188  2.7188  2.4400  2.2749  2.2749  2.1661  2.1661  1.8110  1.8110  1.8162
  1.4357  1.4357  1.3928  1.3928  0.9067  0.9067  1.0150  1.0150  0.8539  0.8539
  0.7075  0.7075  0.4474  0.4474  0.6157  0.6157  0.0435  0.4671  0.4671  0.5099
  0.5099  0.2420  0.2420  0.0025  0.0308  0.1165  0.1409  0.1409  0.3380  0.2777
  0.2777  0.2208  0.2421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.11622529
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275727.27093012
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.30024086
  PAW double counting   =     21600.18664653   -21649.95766989
  entropy T*S    EENTRO =        -0.02098957
  eigenvalues    EBANDS =     -3057.55958181
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.13619940 eV

  energy without entropy =     -473.11520983  energy(sigma->0) =     -473.12570462


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




--------------------------------------- Iteration      1( 185)  ---------------------------------------


    POTLOK:  cpu time      1.1564: real time      1.1635
    SETDIJ:  cpu time      0.0223: real time      0.0224
     EDDAV:  cpu time    117.1933: real time    118.2644
       DOS:  cpu time      0.0044: real time      0.0044
    CHARGE:  cpu time      4.4425: real time      4.4859
    MIXING:  cpu time      0.1918: real time      0.1936
    --------------------------------------------
      LOOP:  cpu time    123.0108: real time    124.1342

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) : 0.8466580E-02  (-0.1508922E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9846566 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.061795      0.000000     -2.009769 electrons x Angstroem
 Tr[quadrupol]     -2468.470080

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.204407 eV
 added-field ion interaction         39.196199 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32728E+00    rms(broyden)= 0.32728E+00
  rms(prec ) = 0.39271E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9684
  2.6682  2.6682  2.6062  2.3807  2.1800  2.1800  2.1182  2.1182  1.7257  1.6833
  1.6833  1.3896  1.3896  1.4710  1.0667  1.0667  0.8784  0.8784  0.8668  0.8668
  0.7756  0.6453  0.6453  0.6781  0.6781  0.4457  0.4457  0.0620  0.5347  0.5347
  0.4805  0.4805  0.2384  0.2384  0.0027  0.0271  0.1184  0.1369  0.1369  0.3512
  0.2829  0.2829  0.2301  0.2731

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.04529194
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275728.51122741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.29870449
  PAW double counting   =     21600.64863931   -21650.42032614
  entropy T*S    EENTRO =        -0.02212300
  eigenvalues    EBANDS =     -3056.23655132
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.12773282 eV

  energy without entropy =     -473.10560983  energy(sigma->0) =     -473.11667132


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




--------------------------------------- Iteration      1( 186)  ---------------------------------------


    POTLOK:  cpu time      1.1583: real time      1.1656
    SETDIJ:  cpu time      0.0123: real time      0.0123
     EDDAV:  cpu time    120.0990: real time    121.4382
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.4414: real time      4.4766
    MIXING:  cpu time      0.1775: real time      0.1785
    --------------------------------------------
      LOOP:  cpu time    125.8893: real time    127.2721

 eigenvalue-minimisations  :  3296
 total energy-change (2. order) :-0.2902289E-02  (-0.6232867E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9817443 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.062259      0.000000     -2.010646 electrons x Angstroem
 Tr[quadrupol]     -2468.547789

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.204585 eV
 added-field ion interaction         39.213313 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34552E+00    rms(broyden)= 0.34552E+00
  rms(prec ) = 0.41633E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9772
  2.6992  2.1874  2.1874  2.2798  2.2798  2.1010  2.1010  1.8970  1.8970  1.4858
  1.4858  1.5330  1.2740  0.9405  0.9405  1.1318  1.0092  1.0092  0.8066  0.8066
  0.8756  0.4494  0.4494  0.6265  0.6265  0.0309  0.0013  0.0529  0.1353  0.1353
  0.1088  0.4061  0.4061  0.2922  0.2922  0.2739  0.3440  0.5360  0.4970  0.4970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.06222752
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275728.76349581
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.29892612
  PAW double counting   =     21600.89939758   -21650.67122415
  entropy T*S    EENTRO =        -0.02175222
  eigenvalues    EBANDS =     -3056.00457345
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.13063511 eV

  energy without entropy =     -473.10888289  energy(sigma->0) =     -473.11975900


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




--------------------------------------- Iteration      1( 187)  ---------------------------------------


    POTLOK:  cpu time      1.1553: real time      1.1633
    SETDIJ:  cpu time      0.0148: real time      0.0149
     EDDAV:  cpu time    127.1672: real time    128.3284
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.4402: real time      4.4755
    MIXING:  cpu time      0.1726: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    132.9509: real time    134.1570

 eigenvalue-minimisations  :  3488
 total energy-change (2. order) : 0.5270740E-02  (-0.1411808E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9916167 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.060248      0.000000     -2.006839 electrons x Angstroem
 Tr[quadrupol]     -2468.292844

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203811 eV
 added-field ion interaction         39.139062 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29461E+00    rms(broyden)= 0.29461E+00
  rms(prec ) = 0.34756E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9898
  2.6239  2.2426  2.2426  2.3276  2.2790  2.1349  2.0907  1.8902  1.8902  1.7493
  1.5049  1.3835  1.3835  1.2754  1.2754  0.9812  0.9812  0.9656  0.8190  0.8190
  0.8509  0.6822  0.6822  0.0418  0.0003  0.0428  0.1209  0.1530  0.1530  0.2498
  0.2498  0.4725  0.4725  0.2724  0.3972  0.3972  0.3649  0.5579  0.5579  0.5022
  0.5022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.98875113
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275727.83303869
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.29821367
  PAW double counting   =     21598.49938369   -21648.26979136
  entropy T*S    EENTRO =        -0.02257179
  eigenvalues    EBANDS =     -3056.85617032
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.12536437 eV

  energy without entropy =     -473.10279258  energy(sigma->0) =     -473.11407848


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




--------------------------------------- Iteration      1( 188)  ---------------------------------------


    POTLOK:  cpu time      1.1548: real time      1.1631
    SETDIJ:  cpu time      0.0167: real time      0.0167
     EDDAV:  cpu time    122.9632: real time    124.0907
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.4294: real time      4.4629
    MIXING:  cpu time      0.1798: real time      0.1808
    --------------------------------------------
      LOOP:  cpu time    128.7446: real time    129.9149

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) : 0.4244615E-02  (-0.2506800E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0008020 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.058117      0.000000     -2.002806 electrons x Angstroem
 Tr[quadrupol]     -2468.348109

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202993 eV
 added-field ion interaction         39.060406 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24123E+00    rms(broyden)= 0.24123E+00
  rms(prec ) = 0.27803E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0021
  2.6854  2.3694  2.3694  2.2327  2.2327  2.1367  2.1367  1.9271  1.9271  1.8579
  1.4428  1.4428  1.4788  1.3351  1.3351  0.9764  0.9764  0.9904  0.8837  0.7817
  0.7817  0.8187  0.8187  0.6542  0.6542  0.0431  0.4501  0.4501  0.0002  0.0455
  0.1496  0.1496  0.1195  0.2569  0.2569  0.4076  0.4076  0.2780  0.5658  0.3407
  0.4603  0.4603

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.91091330
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275728.02479126
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.29930760
  PAW double counting   =     21597.64990252   -21647.42015059
  entropy T*S    EENTRO =        -0.02186638
  eigenvalues    EBANDS =     -3056.58429424
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.12111976 eV

  energy without entropy =     -473.09925337  energy(sigma->0) =     -473.11018657


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




--------------------------------------- Iteration      1( 189)  ---------------------------------------


    POTLOK:  cpu time      1.1550: real time      1.1622
    SETDIJ:  cpu time      0.0154: real time      0.0155
     EDDAV:  cpu time    123.9024: real time    125.0479
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.4376: real time      4.4711
    MIXING:  cpu time      0.1854: real time      0.1867
    --------------------------------------------
      LOOP:  cpu time    129.6967: real time    130.8841

 eigenvalue-minimisations  :  3448
 total energy-change (2. order) :-0.1166340E-01  (-0.2495503E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9849638 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.058933      0.000000     -2.004350 electrons x Angstroem
 Tr[quadrupol]     -2468.350025

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203306 eV
 added-field ion interaction         39.090522 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34085E+00    rms(broyden)= 0.34085E+00
  rms(prec ) = 0.40531E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0009
  2.7168  2.3397  2.3397  2.2378  2.2378  2.2211  2.2211  1.9929  1.8929  1.8929
  1.4556  1.4556  1.5576  1.3315  1.3315  0.9644  0.9644  0.9808  0.8950  0.8950
  0.8194  0.8194  0.8489  0.0097  0.0059  0.6461  0.6461  0.0455  0.4675  0.4675
  0.1069  0.1535  0.1535  0.2587  0.2587  0.5844  0.4209  0.4209  0.2767  0.4717
  0.4717  0.3813  0.3813

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.94071540
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275727.99510718
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.29974721
  PAW double counting   =     21597.09582249   -21646.86446816
  entropy T*S    EENTRO =        -0.02210902
  eigenvalues    EBANDS =     -3056.65724321
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.13278316 eV

  energy without entropy =     -473.11067414  energy(sigma->0) =     -473.12172865


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




--------------------------------------- Iteration      1( 190)  ---------------------------------------


    POTLOK:  cpu time      1.1549: real time      1.1646
    SETDIJ:  cpu time      0.0142: real time      0.0144
     EDDAV:  cpu time    114.4876: real time    115.5024
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.4373: real time      4.4713
    MIXING:  cpu time      0.1905: real time      0.1915
    --------------------------------------------
      LOOP:  cpu time    120.2853: real time    121.3450

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) :-0.2803737E-03  (-0.2757033E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9850569 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.058845      0.000000     -2.004185 electrons x Angstroem
 Tr[quadrupol]     -2468.328828

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203272 eV
 added-field ion interaction         39.087299 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34127E+00    rms(broyden)= 0.34127E+00
  rms(prec ) = 0.40571E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9886
  2.7452  2.3260  2.3260  2.3281  2.2387  2.2387  2.1238  2.1238  1.8765  1.8765
  1.4472  1.4472  1.5925  1.3329  1.3329  0.9269  0.9269  1.0506  0.8890  0.8890
  0.7981  0.7981  0.8743  0.0090  0.0090  0.1766  0.1766  0.0405  0.6532  0.6532
  0.5550  0.5550  0.4298  0.4298  0.1471  0.1471  0.2482  0.2482  0.5319  0.3051
  0.4628  0.4628  0.3735  0.3735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.93752658
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275727.87741201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.29953553
  PAW double counting   =     21597.02367583   -21646.79219266
  entropy T*S    EENTRO =        -0.02210516
  eigenvalues    EBANDS =     -3056.77195094
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.13306353 eV

  energy without entropy =     -473.11095837  energy(sigma->0) =     -473.12201095


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




--------------------------------------- Iteration      1( 191)  ---------------------------------------


    POTLOK:  cpu time      1.1555: real time      1.1626
    SETDIJ:  cpu time      0.0145: real time      0.0145
     EDDAV:  cpu time    104.4373: real time    105.3808
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.4478: real time      4.4843
    MIXING:  cpu time      0.1773: real time      0.1784
    --------------------------------------------
      LOOP:  cpu time    110.2330: real time    111.2213

 eigenvalue-minimisations  :  2768
 total energy-change (2. order) : 0.1104865E-02  (-0.8263091E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9855567 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.058772      0.000000     -2.004046 electrons x Angstroem
 Tr[quadrupol]     -2468.361442

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203244 eV
 added-field ion interaction         39.084602 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33772E+00    rms(broyden)= 0.33772E+00
  rms(prec ) = 0.40128E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9887
  2.4978  2.4978  2.4502  2.4502  2.0389  2.0389  2.0197  1.8725  1.8725  1.8274
  1.3398  1.1316  1.1316  1.1439  1.1439  1.0094  0.8979  0.8979  0.7932  0.7932
  0.7864  0.7864  0.0382  0.0005  0.0314  0.1927  0.1927  0.1439  0.4776  0.4776
  0.2685  0.2685  0.2473  0.5538  0.5538  0.4071  0.4071  0.7469  0.5597  0.5597

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.93485792
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275728.06830634
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.29914494
  PAW double counting   =     21596.90420064   -21646.67264426
  entropy T*S    EENTRO =        -0.02215143
  eigenvalues    EBANDS =     -3056.57691945
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.13195867 eV

  energy without entropy =     -473.10980723  energy(sigma->0) =     -473.12088295


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




--------------------------------------- Iteration      1( 192)  ---------------------------------------


    POTLOK:  cpu time      1.1557: real time      1.1649
    SETDIJ:  cpu time      0.0124: real time      0.0124
     EDDAV:  cpu time    129.2138: real time    130.4001
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.4199: real time      4.4589
    MIXING:  cpu time      0.1686: real time      0.1705
    --------------------------------------------
      LOOP:  cpu time    134.9711: real time    136.2075

 eigenvalue-minimisations  :  3608
 total energy-change (2. order) : 0.2746865E-02  (-0.5025074E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9950487 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.057599      0.000000     -2.001826 electrons x Angstroem
 Tr[quadrupol]     -2468.269661

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202794 eV
 added-field ion interaction         39.041305 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28616E+00    rms(broyden)= 0.28616E+00
  rms(prec ) = 0.33339E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0032
  2.4863  2.4863  2.3600  2.3600  2.2116  2.0383  2.0383  1.9892  1.7527  1.7527
  1.4358  1.4358  1.4006  1.1020  1.1020  1.0046  1.0046  1.0234  0.8236  0.8236
  0.7952  0.7952  0.7819  0.7819  0.0296  0.0004  0.0350  0.2012  0.2012  0.1420
  0.4987  0.4987  0.2466  0.2466  0.2612  0.4045  0.4045  0.5424  0.5424  0.5459
  0.5459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.89201016
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275727.38093690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.30123345
  PAW double counting   =     21596.43808098   -21646.20733530
  entropy T*S    EENTRO =        -0.02212251
  eigenvalues    EBANDS =     -3057.22000098
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.12921180 eV

  energy without entropy =     -473.10708930  energy(sigma->0) =     -473.11815055


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




--------------------------------------- Iteration      1( 193)  ---------------------------------------


    POTLOK:  cpu time      1.1581: real time      1.1652
    SETDIJ:  cpu time      0.0220: real time      0.0221
     EDDAV:  cpu time    117.7794: real time    118.8484
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.4452: real time      4.4799
    MIXING:  cpu time      0.1757: real time      0.1766
    --------------------------------------------
      LOOP:  cpu time    123.5813: real time    124.6931

 eigenvalue-minimisations  :  3248
 total energy-change (2. order) :-0.1099298E-02  (-0.1624549E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9968334 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.057676      0.000000     -2.001971 electrons x Angstroem
 Tr[quadrupol]     -2468.155580

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202824 eV
 added-field ion interaction         39.044130 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27741E+00    rms(broyden)= 0.27741E+00
  rms(prec ) = 0.32145E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9961
  2.5731  2.3024  2.3024  2.3513  2.3513  2.0323  2.0323  1.9950  1.8043  1.8043
  1.8347  1.3094  1.3094  1.0872  1.0872  1.0588  0.9430  0.9430  0.7402  0.7402
  0.8096  0.8096  0.8130  0.8130  0.0383  0.0004  0.0364  0.2026  0.2026  0.1421
  0.5283  0.5283  0.2603  0.2603  0.2651  0.4221  0.4221  0.5159  0.5159  0.5250
  0.5630  0.5630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.89480583
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275726.69919172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.30194403
  PAW double counting   =     21596.27849573   -21646.04787509
  entropy T*S    EENTRO =        -0.02201255
  eigenvalues    EBANDS =     -3057.90633662
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.13031110 eV

  energy without entropy =     -473.10829855  energy(sigma->0) =     -473.11930483


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




--------------------------------------- Iteration      1( 194)  ---------------------------------------


    POTLOK:  cpu time      1.1563: real time      1.1636
    SETDIJ:  cpu time      0.0206: real time      0.0211
     EDDAV:  cpu time    106.3152: real time    107.2621
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      4.4235: real time      4.4581
    MIXING:  cpu time      0.1811: real time      0.1821
    --------------------------------------------
      LOOP:  cpu time    112.0977: real time    113.0878

 eigenvalue-minimisations  :  2800
 total energy-change (2. order) : 0.6149077E-03  (-0.2164552E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9971825 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.057599      0.000000     -2.001826 electrons x Angstroem
 Tr[quadrupol]     -2468.175620

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202794 eV
 added-field ion interaction         39.041302 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27488E+00    rms(broyden)= 0.27488E+00
  rms(prec ) = 0.31830E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9873
  2.5773  2.3990  2.3990  2.3416  2.3416  1.8539  1.8539  2.0211  2.0211  1.9800
  1.8165  1.0964  1.0964  1.3058  1.3058  0.8315  0.8315  0.9420  0.9420  1.0651
  0.7975  0.7975  0.8172  0.8172  0.0387  0.0004  0.0310  0.1036  0.2100  0.2100
  0.1736  0.4987  0.4987  0.4102  0.4102  0.2628  0.2628  0.5595  0.5595  0.5723
  0.4736  0.4736  0.4548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.89200762
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275726.82865118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.30192275
  PAW double counting   =     21596.27693354   -21646.04636758
  entropy T*S    EENTRO =        -0.02197786
  eigenvalues    EBANDS =     -3057.77342278
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.12969619 eV

  energy without entropy =     -473.10771834  energy(sigma->0) =     -473.11870727


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




--------------------------------------- Iteration      1( 195)  ---------------------------------------


    POTLOK:  cpu time      1.1551: real time      1.1644
    SETDIJ:  cpu time      0.0223: real time      0.0224
     EDDAV:  cpu time     96.2784: real time     97.1720
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.4266: real time      4.4607
    MIXING:  cpu time      0.1885: real time      0.1896
    --------------------------------------------
      LOOP:  cpu time    102.0717: real time    103.0098

 eigenvalue-minimisations  :  2464
 total energy-change (2. order) : 0.1624167E-03  (-0.1093976E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9972821 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.057577      0.000000     -2.001785 electrons x Angstroem
 Tr[quadrupol]     -2468.178844

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202786 eV
 added-field ion interaction         39.040492 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27416E+00    rms(broyden)= 0.27416E+00
  rms(prec ) = 0.31741E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9931
  2.5687  2.3804  2.3804  2.3605  2.3605  1.8693  1.8693  1.9974  1.9974  1.8891
  1.8891  1.0567  1.0567  1.2887  1.2887  1.0800  1.0800  1.0575  0.9355  0.9355
  0.8116  0.8116  0.7824  0.7824  0.6957  0.6957  0.0005  0.0272  0.0272  0.1299
  0.2285  0.2285  0.4689  0.4689  0.2035  0.2608  0.3441  0.3441  0.5710  0.5710
  0.5199  0.5199  0.4318  0.4318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.89120589
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275726.84769183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.30187733
  PAW double counting   =     21596.28061450   -21646.05006342
  entropy T*S    EENTRO =        -0.02197026
  eigenvalues    EBANDS =     -3057.75336529
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.12953378 eV

  energy without entropy =     -473.10756352  energy(sigma->0) =     -473.11854865


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




--------------------------------------- Iteration      1( 196)  ---------------------------------------


    POTLOK:  cpu time      1.1561: real time      1.1637
    SETDIJ:  cpu time      0.0239: real time      0.0240
     EDDAV:  cpu time    120.9429: real time    122.0334
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.4122: real time      4.4555
    MIXING:  cpu time      0.1754: real time      0.1766
    --------------------------------------------
      LOOP:  cpu time    126.7113: real time    127.8540

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) : 0.2509825E-02  (-0.4325024E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9999335 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.056951      0.000000     -2.000600 electrons x Angstroem
 Tr[quadrupol]     -2468.221218

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202546 eV
 added-field ion interaction         39.017383 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25817E+00    rms(broyden)= 0.25817E+00
  rms(prec ) = 0.29703E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0062
  2.5368  2.5368  2.2168  2.0919  2.0919  1.6042  1.6042  1.9490  1.9490  1.8075
  1.8075  1.6863  1.4034  1.0916  1.0916  1.0498  1.0498  1.0232  0.8972  0.8972
  0.0000  0.0729  0.0910  0.0910  0.6018  0.6018  0.7457  0.6430  0.6430  0.6366
  0.6366  0.3672  0.3672  0.1847  0.2467  0.2467  0.4393  0.4393  0.3933  0.4164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.86833714
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275727.12586986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.30111571
  PAW double counting   =     21596.52195680   -21646.29161278
  entropy T*S    EENTRO =        -0.02166391
  eigenvalues    EBANDS =     -3057.44914634
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.12702395 eV

  energy without entropy =     -473.10536004  energy(sigma->0) =     -473.11619200


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




--------------------------------------- Iteration      1( 197)  ---------------------------------------


    POTLOK:  cpu time      1.1533: real time      1.1639
    SETDIJ:  cpu time      0.0377: real time      0.0379
     EDDAV:  cpu time    127.0296: real time    128.1984
       DOS:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      4.4351: real time      4.4687
    MIXING:  cpu time      0.1699: real time      0.1708
    --------------------------------------------
      LOOP:  cpu time    132.8270: real time    134.0411

 eigenvalue-minimisations  :  3552
 total energy-change (2. order) :-0.4037423E-01  (-0.1007523E-01)
 number of electron     240.0000000 magnetization 
 augmentation part        6.9602552 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.067432      0.000000     -2.020437 electrons x Angstroem
 Tr[quadrupol]     -2469.622853

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.206582 eV
 added-field ion interaction         39.404262 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35683E+00    rms(broyden)= 0.35683E+00
  rms(prec ) = 0.46788E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0076
  2.5949  2.5949  2.2342  2.1061  2.1061  1.6460  1.6460  1.9694  1.9694  1.8103
  1.8103  1.7159  1.3611  1.0255  1.0255  1.1339  1.1339  0.9790  0.9790  0.9760
  0.0058  0.0058  0.0937  0.0937  0.1966  0.1966  0.7150  0.7150  0.6503  0.6503
  0.3912  0.3912  0.2773  0.3145  0.4456  0.4456  0.5872  0.5872  0.6628  0.6147
  0.4537

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.25117921
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275739.64389242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.32803405
  PAW double counting   =     21597.87748123   -21647.65052365
  entropy T*S    EENTRO =        -0.01284876
  eigenvalues    EBANDS =     -3045.38668714
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.16739818 eV

  energy without entropy =     -473.15454942  energy(sigma->0) =     -473.16097380


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




--------------------------------------- Iteration      1( 198)  ---------------------------------------


    POTLOK:  cpu time      1.1524: real time      1.1598
    SETDIJ:  cpu time      0.0164: real time      0.0165
     EDDAV:  cpu time    114.3278: real time    115.4203
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.4412: real time      4.4749
    MIXING:  cpu time      0.1740: real time      0.1754
    --------------------------------------------
      LOOP:  cpu time    120.1125: real time    121.2477

 eigenvalue-minimisations  :  3104
 total energy-change (2. order) : 0.4071975E-01  (-0.7753853E-03)
 number of electron     240.0000000 magnetization 
 augmentation part        6.9621505 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.064803      0.000000     -2.015461 electrons x Angstroem
 Tr[quadrupol]     -2469.456910

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.205566 eV
 added-field ion interaction         39.307219 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35009E+00    rms(broyden)= 0.35009E+00
  rms(prec ) = 0.45716E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0053
  2.6039  2.6039  2.2463  2.1102  2.1102  2.0503  2.0503  1.6484  1.6484  1.8279
  1.8279  1.7178  1.3861  1.0956  1.0956  1.1426  1.1426  0.9673  0.9673  0.9826
  0.7312  0.7312  0.0009  0.0363  0.0947  0.0947  0.2108  0.2108  0.6023  0.6023
  0.2088  0.4095  0.4095  0.6422  0.6422  0.2733  0.4320  0.4320  0.6645  0.6421
  0.4904  0.4348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.15515306
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275738.53952701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.32717634
  PAW double counting   =     21597.12913206   -21646.90343278
  entropy T*S    EENTRO =        -0.01472444
  eigenvalues    EBANDS =     -3046.35031496
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.12667843 eV

  energy without entropy =     -473.11195399  energy(sigma->0) =     -473.11931621


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




--------------------------------------- Iteration      1( 199)  ---------------------------------------


    POTLOK:  cpu time      1.1529: real time      1.1602
    SETDIJ:  cpu time      0.0134: real time      0.0135
     EDDAV:  cpu time    127.5948: real time    128.7589
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      4.4344: real time      4.4726
    MIXING:  cpu time      0.1799: real time      0.1813
    --------------------------------------------
      LOOP:  cpu time    133.3764: real time    134.5875

 eigenvalue-minimisations  :  3536
 total energy-change (2. order) : 0.2481013E-01  (-0.1168176E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9763744 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.060760      0.000000     -2.007809 electrons x Angstroem
 Tr[quadrupol]     -2469.660414

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.204008 eV
 added-field ion interaction         39.157989 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28366E+00    rms(broyden)= 0.28366E+00
  rms(prec ) = 0.36263E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0081
  2.7835  2.3574  2.3574  2.0859  2.0859  2.0519  2.0519  1.6199  1.6199  1.8157
  1.8157  1.7524  1.4946  1.4946  1.1443  1.1443  0.0698  0.9678  0.9678  0.9045
  0.9045  0.0004  0.6670  0.6670  0.7218  0.7218  0.0551  0.2352  0.2352  0.1432
  0.1850  0.1850  0.7586  0.7586  0.7625  0.2776  0.6169  0.6169  0.4224  0.4224
  0.4100  0.5336  0.4615

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.00748011
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275739.19838829
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.32004935
  PAW double counting   =     21597.94760304   -21647.72248245
  entropy T*S    EENTRO =        -0.02038010
  eigenvalues    EBANDS =     -3045.50560925
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.10186830 eV

  energy without entropy =     -473.08148819  energy(sigma->0) =     -473.09167824


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




--------------------------------------- Iteration      1( 200)  ---------------------------------------


    POTLOK:  cpu time      1.1518: real time      1.1603
    SETDIJ:  cpu time      0.0135: real time      0.0136
     EDDAV:  cpu time    114.7594: real time    115.8614
       DOS:  cpu time      0.0038: real time      0.0038
    CHARGE:  cpu time      4.4168: real time      4.4502
    MIXING:  cpu time      0.1867: real time      0.1879
    --------------------------------------------
      LOOP:  cpu time    120.5320: real time    121.6772

 eigenvalue-minimisations  :  3088
 total energy-change (2. order) :-0.2165490E-02  (-0.2321720E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9747297 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.061277      0.000000     -2.008786 electrons x Angstroem
 Tr[quadrupol]     -2469.546822

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.204207 eV
 added-field ion interaction         39.177046 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29447E+00    rms(broyden)= 0.29447E+00
  rms(prec ) = 0.37594E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9969
  2.8784  1.6639  1.6639  2.3871  2.3386  2.0482  2.0482  2.0539  2.0539  1.8168
  1.8168  0.3840  1.6732  1.4681  1.4681  1.1397  1.1397  0.9672  0.9672  0.9044
  0.9044  0.7500  0.7500  0.0001  0.0260  0.6827  0.6827  0.0849  0.1112  0.2007
  0.2007  0.7885  0.7885  0.2701  0.2701  0.2659  0.6184  0.6184  0.4340  0.4340
  0.4150  0.4614  0.5460  0.6787

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.02633909
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275738.57333160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.32089804
  PAW double counting   =     21597.72092884   -21647.49568157
  entropy T*S    EENTRO =        -0.02015580
  eigenvalues    EBANDS =     -3046.15289009
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.10403379 eV

  energy without entropy =     -473.08387799  energy(sigma->0) =     -473.09395589


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




--------------------------------------- Iteration      1( 201)  ---------------------------------------


    POTLOK:  cpu time      1.1524: real time      1.1601
    SETDIJ:  cpu time      0.0138: real time      0.0138
     EDDAV:  cpu time    107.2227: real time    108.2176
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      4.4337: real time      4.4688
    MIXING:  cpu time      0.1772: real time      0.1782
    --------------------------------------------
      LOOP:  cpu time    113.0011: real time    114.0399

 eigenvalue-minimisations  :  2896
 total energy-change (2. order) :-0.1857900E-02  (-0.3812025E-05)
 number of electron     240.0000000 magnetization 
 augmentation part        6.9728366 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.061198      0.000000     -2.008638 electrons x Angstroem
 Tr[quadrupol]     -2469.651279

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.204177 eV
 added-field ion interaction         39.174144 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30482E+00    rms(broyden)= 0.30482E+00
  rms(prec ) = 0.39019E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9894
  2.3943  2.3943  2.2436  1.6531  1.6531  2.0513  2.0513  1.7093  1.7093  1.7425
  1.7425  1.6077  1.4669  1.3582  1.3582  1.0329  0.8386  0.8386  0.8185  0.8185
  0.0002  0.6642  0.6642  0.0553  0.1292  0.1292  0.2022  0.2022  0.7748  0.5787
  0.5787  0.6373  0.6373  0.4011  0.4011  0.4891  0.4891  0.2981  0.3708  0.3920

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.02346668
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275739.12065320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.32062278
  PAW double counting   =     21597.97212940   -21647.74691238
  entropy T*S    EENTRO =        -0.01963255
  eigenvalues    EBANDS =     -3045.60477171
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.10589169 eV

  energy without entropy =     -473.08625914  energy(sigma->0) =     -473.09607541


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




--------------------------------------- Iteration      1( 202)  ---------------------------------------


    POTLOK:  cpu time      1.1523: real time      1.1605
    SETDIJ:  cpu time      0.0180: real time      0.0180
     EDDAV:  cpu time    127.9867: real time    129.1665
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.4172: real time      4.4517
    MIXING:  cpu time      0.1696: real time      0.1705
    --------------------------------------------
      LOOP:  cpu time    133.7445: real time    134.9680

 eigenvalue-minimisations  :  3552
 total energy-change (2. order) :-0.9144513E-02  (-0.3178831E-01)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0481075 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.038421      0.000000     -1.965526 electrons x Angstroem
 Tr[quadrupol]     -2471.513505

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.195506 eV
 added-field ion interaction         38.333338 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13741E+00    rms(broyden)= 0.13740E+00
  rms(prec ) = 0.18777E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9910
  2.4329  2.3185  2.3185  1.5966  1.5966  2.1024  2.1024  1.9654  1.9654  1.7079
  1.7079  1.6074  1.4677  1.1220  1.1220  0.9221  0.9221  1.0216  1.0216  0.8416
  0.8416  0.7495  0.7495  0.6531  0.6531  0.0001  0.0495  0.2063  0.2063  0.1280
  0.1280  0.6260  0.6260  0.3945  0.3945  0.4778  0.4778  0.3518  0.3518  0.3522
  0.3522

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.19133131
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275747.74738004
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.29975603
  PAW double counting   =     21606.25800900   -21656.04329089
  entropy T*S    EENTRO =        -0.00437966
  eigenvalues    EBANDS =     -3036.13894126
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.11503620 eV

  energy without entropy =     -473.11065654  energy(sigma->0) =     -473.11284637


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




--------------------------------------- Iteration      1( 203)  ---------------------------------------


    POTLOK:  cpu time      1.1575: real time      1.1654
    SETDIJ:  cpu time      0.0073: real time      0.0073
     EDDAV:  cpu time    121.0725: real time    122.1805
       DOS:  cpu time      0.0081: real time      0.0081
    CHARGE:  cpu time      4.4203: real time      4.4556
    MIXING:  cpu time      0.1747: real time      0.1758
    --------------------------------------------
      LOOP:  cpu time    126.8404: real time    127.9927

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) : 0.3904322E-02  (-0.4104644E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0469147 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.039464      0.000000     -1.967499 electrons x Angstroem
 Tr[quadrupol]     -2472.418567

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.195899 eV
 added-field ion interaction         38.371831 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13769E+00    rms(broyden)= 0.13769E+00
  rms(prec ) = 0.18601E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9955
  2.4772  2.3742  2.3742  1.6082  1.6082  2.0383  2.0383  1.9335  1.9335  1.7438
  1.6824  1.6824  1.4277  1.4277  0.9574  0.9574  1.0819  1.0819  0.9887  0.8281
  0.8281  0.7818  0.7818  0.6969  0.6969  0.0001  0.5302  0.5302  0.0464  0.1225
  0.1225  0.2317  0.2317  0.6193  0.6193  0.3892  0.3892  0.5214  0.2853  0.3574
  0.3574  0.4270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.22943213
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275752.91486368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.30916008
  PAW double counting   =     21607.69495411   -21657.48257929
  entropy T*S    EENTRO =        -0.00461692
  eigenvalues    EBANDS =     -3031.01247761
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.11113188 eV

  energy without entropy =     -473.10651496  energy(sigma->0) =     -473.10882342


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




--------------------------------------- Iteration      1( 204)  ---------------------------------------


    POTLOK:  cpu time      1.1569: real time      1.1642
    SETDIJ:  cpu time      0.0081: real time      0.0081
     EDDAV:  cpu time    118.8018: real time    119.9128
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.4294: real time      4.4652
    MIXING:  cpu time      0.1787: real time      0.1802
    --------------------------------------------
      LOOP:  cpu time    124.5757: real time    125.7314

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) : 0.6960288E-02  (-0.1596300E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0429567 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.042659      0.000000     -1.973548 electrons x Angstroem
 Tr[quadrupol]     -2472.395478

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.197105 eV
 added-field ion interaction         38.489790 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12501E+00    rms(broyden)= 0.12501E+00
  rms(prec ) = 0.16734E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0111
  2.5084  2.3715  2.3715  1.6592  1.6592  2.0701  2.0701  1.8966  1.8966  1.8212
  1.8212  1.7256  1.7256  0.9561  0.9561  1.1919  1.1919  1.0856  1.0856  0.9576
  0.9576  0.7748  0.7748  0.7568  0.7568  0.0004  0.5130  0.5130  0.0474  0.2156
  0.2156  0.1181  0.1181  0.6385  0.6385  0.5593  0.5593  0.4758  0.3534  0.3534
  0.4036  0.4036  0.3091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.34618417
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275753.15607064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.32026063
  PAW double counting   =     21606.39160789   -21656.17757338
  entropy T*S    EENTRO =        -0.00565402
  eigenvalues    EBANDS =     -3030.89278554
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.10417159 eV

  energy without entropy =     -473.09851757  energy(sigma->0) =     -473.10134458


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




--------------------------------------- Iteration      1( 205)  ---------------------------------------


    POTLOK:  cpu time      1.1498: real time      1.1574
    SETDIJ:  cpu time      0.0131: real time      0.0131
     EDDAV:  cpu time    129.6085: real time    130.7853
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.4374: real time      4.4724
    MIXING:  cpu time      0.1879: real time      0.1892
    --------------------------------------------
      LOOP:  cpu time    135.3975: real time    136.6182

 eigenvalue-minimisations  :  3608
 total energy-change (2. order) : 0.1840605E-01  (-0.1450235E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0347191 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.047166      0.000000     -1.982078 electrons x Angstroem
 Tr[quadrupol]     -2472.570791

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198813 eV
 added-field ion interaction         38.656158 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94219E-01    rms(broyden)= 0.94219E-01
  rms(prec ) = 0.12215E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0189
  2.6835  2.1699  2.1699  2.2912  2.2912  1.6510  1.6510  2.0882  1.9748  1.9748
  1.7313  1.7313  1.0179  1.0179  1.4982  1.4049  1.1106  1.1106  0.9579  0.9579
  0.9952  0.8688  0.8688  0.8010  0.8010  0.6644  0.6644  0.5068  0.5068  0.0004
  0.6333  0.6333  0.0623  0.0623  0.2087  0.2087  0.2294  0.4842  0.2871  0.3331
  0.3857  0.3857  0.3775  0.3775

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.51084501
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275754.21388404
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.32618793
  PAW double counting   =     21604.08157433   -21653.86211754
  entropy T*S    EENTRO =        -0.00829767
  eigenvalues    EBANDS =     -3029.98993286
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.08576554 eV

  energy without entropy =     -473.07746787  energy(sigma->0) =     -473.08161670


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




--------------------------------------- Iteration      1( 206)  ---------------------------------------


    POTLOK:  cpu time      1.1519: real time      1.1593
    SETDIJ:  cpu time      0.0106: real time      0.0107
     EDDAV:  cpu time    125.8051: real time    126.9709
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.4350: real time      4.4686
    MIXING:  cpu time      0.1772: real time      0.1783
    --------------------------------------------
      LOOP:  cpu time    131.5807: real time    132.7886

 eigenvalue-minimisations  :  3512
 total energy-change (2. order) : 0.4177734E-02  (-0.1458492E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0048838 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.051066      0.000000     -1.989460 electrons x Angstroem
 Tr[quadrupol]     -2472.698215

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200296 eV
 added-field ion interaction         38.800123 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13315E+00    rms(broyden)= 0.13315E+00
  rms(prec ) = 0.15789E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9817
  2.5107  2.4271  2.3437  2.0755  2.0755  1.5325  1.5325  1.7385  1.7385  1.6588
  1.6588  1.4962  1.2579  1.2579  0.8647  0.8647  0.5981  0.5981  0.9923  0.8411
  0.8411  0.8742  0.8742  0.7051  0.7051  0.0023  0.0489  0.0489  0.1457  0.1457
  0.7450  0.7450  0.2425  0.4610  0.4610  0.3799  0.3799  0.5021  0.5021  0.3939

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.65332615
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275754.47050043
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.32137940
  PAW double counting   =     21602.21106854   -21651.98785616
  entropy T*S    EENTRO =        -0.02031797
  eigenvalues    EBANDS =     -3029.85854664
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.08158780 eV

  energy without entropy =     -473.06126983  energy(sigma->0) =     -473.07142882


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




--------------------------------------- Iteration      1( 207)  ---------------------------------------


    POTLOK:  cpu time      1.1482: real time      1.1556
    SETDIJ:  cpu time      0.0129: real time      0.0129
     EDDAV:  cpu time    116.5957: real time    117.6957
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.4495: real time      4.4866
    MIXING:  cpu time      0.1665: real time      0.1683
    --------------------------------------------
      LOOP:  cpu time    122.3738: real time    123.5201

 eigenvalue-minimisations  :  3176
 total energy-change (2. order) : 0.3484938E-02  (-0.8732302E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0273403 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.045890      0.000000     -1.979662 electrons x Angstroem
 Tr[quadrupol]     -2472.824270

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198328 eV
 added-field ion interaction         38.609042 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49155E-01    rms(broyden)= 0.49154E-01
  rms(prec ) = 0.59602E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9950
  2.5217  2.5217  2.3383  2.0802  2.0802  1.5423  1.5423  1.7167  1.7167  1.6903
  1.6903  1.5117  0.8876  0.8876  1.2758  1.2758  0.8348  0.8348  0.9947  0.9947
  0.8262  0.8262  0.7021  0.7021  0.0026  0.0489  0.0489  0.1446  0.1446  0.8330
  0.7746  0.7746  0.5000  0.5000  0.3012  0.3471  0.4463  0.4463  0.4962  0.4962
  0.4970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.46421281
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275754.77458240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31704596
  PAW double counting   =     21602.93986820   -21652.71675663
  entropy T*S    EENTRO =        -0.01336552
  eigenvalues    EBANDS =     -3029.36438459
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.07810287 eV

  energy without entropy =     -473.06473735  energy(sigma->0) =     -473.07142011


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




--------------------------------------- Iteration      1( 208)  ---------------------------------------


    POTLOK:  cpu time      1.1459: real time      1.1557
    SETDIJ:  cpu time      0.0127: real time      0.0128
     EDDAV:  cpu time    118.8478: real time    119.9607
       DOS:  cpu time      0.0058: real time      0.0058
    CHARGE:  cpu time      4.4413: real time      4.4739
    MIXING:  cpu time      0.1760: real time      0.1769
    --------------------------------------------
      LOOP:  cpu time    124.6294: real time    125.7857

 eigenvalue-minimisations  :  3216
 total energy-change (2. order) : 0.8759743E-03  (-0.1194828E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0117834 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.047354      0.000000     -1.982435 electrons x Angstroem
 Tr[quadrupol]     -2473.299403

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198884 eV
 added-field ion interaction         38.663108 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72066E-01    rms(broyden)= 0.72065E-01
  rms(prec ) = 0.86638E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0063
  3.1421  2.6043  2.3046  2.0871  2.0871  1.8473  1.8473  1.5340  1.5340  1.6127
  1.6127  0.8839  0.8839  1.4940  1.2637  1.2637  0.8370  0.8370  1.0651  1.0651
  0.6406  0.6406  0.0024  0.0527  0.0527  0.1258  0.1258  0.8641  0.8641  0.7158
  0.7158  0.8166  0.7208  0.7208  0.2703  0.4278  0.4278  0.3786  0.4490  0.4490
  0.4983  0.4983

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.51772377
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275757.13876920
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31879406
  PAW double counting   =     21602.39443376   -21652.17018865
  entropy T*S    EENTRO =        -0.01855260
  eigenvalues    EBANDS =     -3027.05052734
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.07722689 eV

  energy without entropy =     -473.05867430  energy(sigma->0) =     -473.06795059


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




--------------------------------------- Iteration      1( 209)  ---------------------------------------


    POTLOK:  cpu time      1.1477: real time      1.1545
    SETDIJ:  cpu time      0.0132: real time      0.0133
     EDDAV:  cpu time    114.2222: real time    115.5406
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.4324: real time      4.4660
    MIXING:  cpu time      0.1813: real time      0.1830
    --------------------------------------------
      LOOP:  cpu time    119.9977: real time    121.3582

 eigenvalue-minimisations  :  3088
 total energy-change (2. order) :-0.2320183E-02  (-0.3947192E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0069231 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.049406      0.000000     -1.986317 electrons x Angstroem
 Tr[quadrupol]     -2472.917534

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199664 eV
 added-field ion interaction         38.738832 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11143E+00    rms(broyden)= 0.11143E+00
  rms(prec ) = 0.13488E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0197
  3.0714  2.6801  2.5332  2.3558  2.0113  1.9561  1.9561  1.5398  1.5398  1.6008
  1.6008  1.1040  1.1040  1.3811  0.9004  0.9004  1.2213  1.2213  1.1367  0.9858
  0.9858  0.6758  0.6758  0.0058  0.0300  0.0550  0.1319  0.1319  0.8100  0.8100
  0.8135  0.6631  0.6631  0.6794  0.5983  0.5983  0.4968  0.4968  0.3837  0.3837
  0.2747  0.3424  0.3424

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.59266733
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275754.70657822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.32026083
  PAW double counting   =     21601.10774235   -21650.88202325
  entropy T*S    EENTRO =        -0.01983368
  eigenvalues    EBANDS =     -3029.56164174
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.07954708 eV

  energy without entropy =     -473.05971340  energy(sigma->0) =     -473.06963024


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




--------------------------------------- Iteration      1( 210)  ---------------------------------------


    POTLOK:  cpu time      1.1446: real time      1.1520
    SETDIJ:  cpu time      0.0223: real time      0.0224
     EDDAV:  cpu time    119.6596: real time    120.7607
       DOS:  cpu time      0.0041: real time      0.0041
    CHARGE:  cpu time      4.4237: real time      4.4591
    MIXING:  cpu time      0.1873: real time      0.1885
    --------------------------------------------
      LOOP:  cpu time    125.4417: real time    126.5868

 eigenvalue-minimisations  :  3280
 total energy-change (2. order) : 0.1882271E-02  (-0.3458954E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0117286 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.047476      0.000000     -1.982665 electrons x Angstroem
 Tr[quadrupol]     -2473.454641

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198931 eV
 added-field ion interaction         38.667611 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.80185E-01    rms(broyden)= 0.80185E-01
  rms(prec ) = 0.94873E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0420
  3.5673  2.6727  2.3765  2.3765  2.0074  2.0074  1.8574  1.8574  1.6036  1.6036
  1.5093  1.5093  1.5614  0.8842  0.8842  1.0106  1.0106  1.2106  1.2106  1.0805
  1.0805  0.6549  0.6549  0.0021  0.0449  0.0449  0.1589  0.1589  0.8448  0.8448
  0.7339  0.7339  0.7816  0.6452  0.6452  0.6621  0.2482  0.5393  0.5393  0.4252
  0.4252  0.4664  0.3557  0.3557

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.52217996
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275757.06218299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31690390
  PAW double counting   =     21600.72582128   -21650.49921560
  entropy T*S    EENTRO =        -0.01865936
  eigenvalues    EBANDS =     -3027.13237130
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.07766480 eV

  energy without entropy =     -473.05900545  energy(sigma->0) =     -473.06833513


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




--------------------------------------- Iteration      1( 211)  ---------------------------------------


    POTLOK:  cpu time      1.1460: real time      1.1545
    SETDIJ:  cpu time      0.0157: real time      0.0159
     EDDAV:  cpu time    117.3165: real time    118.4358
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      4.4399: real time      4.4747
    MIXING:  cpu time      0.1777: real time      0.1789
    --------------------------------------------
      LOOP:  cpu time    123.0965: real time    124.2604

 eigenvalue-minimisations  :  3184
 total energy-change (2. order) : 0.8112533E-03  (-0.4345223E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0186367 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.046906      0.000000     -1.981586 electrons x Angstroem
 Tr[quadrupol]     -2473.908811

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198714 eV
 added-field ion interaction         38.646561 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44107E-01    rms(broyden)= 0.44107E-01
  rms(prec ) = 0.46713E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0490
  3.0776  2.7107  2.3569  1.9634  1.9634  1.9880  1.8856  1.8856  1.6992  1.6992
  1.0559  1.0559  1.4953  1.2105  1.2105  1.3717  1.3717  1.1761  0.5889  0.5889
  0.9485  0.9485  0.7524  0.7524  0.9277  0.0031  0.0348  0.0755  0.0846  0.6548
  0.6548  0.2454  0.2454  0.6614  0.3142  0.3848  0.4446  0.4446  0.5132  0.5132

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.50134640
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275758.43815825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31514539
  PAW double counting   =     21599.41701933   -21649.18928910
  entropy T*S    EENTRO =        -0.01661612
  eigenvalues    EBANDS =     -3025.73616050
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.07685355 eV

  energy without entropy =     -473.06023743  energy(sigma->0) =     -473.06854549


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




--------------------------------------- Iteration      1( 212)  ---------------------------------------


    POTLOK:  cpu time      1.1438: real time      1.1516
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time    122.5977: real time    123.7124
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.4322: real time      4.4675
    MIXING:  cpu time      0.1728: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time    128.3596: real time    129.5184

 eigenvalue-minimisations  :  3400
 total energy-change (2. order) : 0.3183533E-03  (-0.2543992E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0118206 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.047332      0.000000     -1.982391 electrons x Angstroem
 Tr[quadrupol]     -2474.762541

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198876 eV
 added-field ion interaction         38.662268 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58950E-01    rms(broyden)= 0.58950E-01
  rms(prec ) = 0.73292E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0564
  3.2615  2.7467  2.3644  2.0197  2.0197  1.9999  1.8172  1.8172  1.7084  1.7084
  1.0510  1.0510  1.5943  1.5943  1.5033  1.1393  1.1393  1.2026  0.9963  0.9963
  0.5703  0.5703  0.8583  0.8583  0.0045  0.0239  0.0730  0.0730  0.9226  0.6012
  0.6012  0.2425  0.2425  0.4344  0.4344  0.3826  0.3826  0.6466  0.6466  0.5074
  0.5074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.51689214
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275762.06445640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31482694
  PAW double counting   =     21598.30660552   -21648.07790645
  entropy T*S    EENTRO =        -0.01844775
  eigenvalues    EBANDS =     -3022.12390849
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.07653520 eV

  energy without entropy =     -473.05808745  energy(sigma->0) =     -473.06731132


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




--------------------------------------- Iteration      1( 213)  ---------------------------------------


    POTLOK:  cpu time      1.1436: real time      1.1517
    SETDIJ:  cpu time      0.0100: real time      0.0100
     EDDAV:  cpu time    117.4056: real time    118.4934
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.4370: real time      4.4717
    MIXING:  cpu time      0.1749: real time      0.1774
    --------------------------------------------
      LOOP:  cpu time    123.1718: real time    124.3051

 eigenvalue-minimisations  :  3216
 total energy-change (2. order) : 0.2265537E-03  (-0.2520562E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0127311 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.047477      0.000000     -1.982667 electrons x Angstroem
 Tr[quadrupol]     -2475.166387

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198931 eV
 added-field ion interaction         38.667635 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52948E-01    rms(broyden)= 0.52948E-01
  rms(prec ) = 0.65351E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0748
  3.2678  2.7299  2.4125  2.2663  1.9984  1.9984  1.9748  1.8176  1.8176  1.7370
  1.7370  1.7386  1.0463  1.0463  1.2266  1.2266  1.3041  1.2015  1.0673  1.0673
  0.9563  0.9563  0.5606  0.5606  0.9415  0.7006  0.7006  0.0034  0.0657  0.0657
  0.1269  0.1269  0.6678  0.6027  0.6027  0.2900  0.2900  0.5332  0.5332  0.3344
  0.4195  0.4195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.52220358
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275763.26474514
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31451737
  PAW double counting   =     21597.73944103   -21647.51027675
  entropy T*S    EENTRO =        -0.01824559
  eigenvalues    EBANDS =     -3020.92906244
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.07630864 eV

  energy without entropy =     -473.05806305  energy(sigma->0) =     -473.06718585


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




--------------------------------------- Iteration      1( 214)  ---------------------------------------


    POTLOK:  cpu time      1.1406: real time      1.1481
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time    120.5250: real time    121.6228
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.4191: real time      4.4526
    MIXING:  cpu time      0.1794: real time      0.1804
    --------------------------------------------
      LOOP:  cpu time    126.2768: real time    127.4167

 eigenvalue-minimisations  :  3296
 total energy-change (2. order) : 0.1064649E-02  (-0.6478550E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0165652 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.046475      0.000000     -1.980770 electrons x Angstroem
 Tr[quadrupol]     -2476.345451

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198550 eV
 added-field ion interaction         38.630646 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23538E-01    rms(broyden)= 0.23538E-01
  rms(prec ) = 0.28496E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0936
  3.3167  2.7280  2.4108  2.4108  2.2206  2.2206  1.9876  1.9267  1.9267  1.7472
  1.7472  1.5927  1.3153  1.3153  1.0194  1.0194  1.3779  1.2906  1.0678  1.0678
  0.9568  0.9568  0.7554  0.7554  0.5448  0.5448  0.8030  0.8030  0.0029  0.0640
  0.0640  0.7103  0.6108  0.6108  0.1422  0.1422  0.5309  0.5309  0.3097  0.3097
  0.4394  0.3645  0.3645

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.48559553
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275767.53538419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31221037
  PAW double counting   =     21597.62340455   -21647.39416601
  entropy T*S    EENTRO =        -0.01700795
  eigenvalues    EBANDS =     -3016.61975560
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.07524400 eV

  energy without entropy =     -473.05823605  energy(sigma->0) =     -473.06674002


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




--------------------------------------- Iteration      1( 215)  ---------------------------------------


    POTLOK:  cpu time      1.1398: real time      1.1473
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time    119.3571: real time    120.4945
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.4478: real time      4.4875
    MIXING:  cpu time      0.1872: real time      0.1887
    --------------------------------------------
      LOOP:  cpu time    125.1449: real time    126.3309

 eigenvalue-minimisations  :  3296
 total energy-change (2. order) : 0.2626515E-03  (-0.5092600E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0186102 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.046903      0.000000     -1.981581 electrons x Angstroem
 Tr[quadrupol]     -2477.262003

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198713 eV
 added-field ion interaction         38.646459 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91521E-02    rms(broyden)= 0.91519E-02
  rms(prec ) = 0.10394E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1067
  3.3220  2.7878  2.3956  2.3956  2.4459  2.4459  2.0612  1.8889  1.8889  1.7711
  1.7711  1.0593  1.0593  1.5641  1.3060  1.3060  1.4276  1.2655  0.9784  0.9784
  1.0920  1.0920  0.8549  0.8549  0.5284  0.5284  0.0029  0.0651  0.0651  0.1615
  0.1615  0.8052  0.8052  0.7452  0.6632  0.6632  0.5931  0.5931  0.3066  0.3066
  0.3651  0.3651  0.5033  0.4553

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.50124567
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275770.28130416
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31085141
  PAW double counting   =     21597.64389002   -21647.41457098
  entropy T*S    EENTRO =        -0.01627248
  eigenvalues    EBANDS =     -3013.88868012
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.07498134 eV

  energy without entropy =     -473.05870887  energy(sigma->0) =     -473.06684511


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




--------------------------------------- Iteration      1( 216)  ---------------------------------------


    POTLOK:  cpu time      1.1369: real time      1.1449
    SETDIJ:  cpu time      0.0200: real time      0.0201
     EDDAV:  cpu time    124.6427: real time    125.7641
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.4172: real time      4.4516
    MIXING:  cpu time      0.1824: real time      0.1846
    --------------------------------------------
      LOOP:  cpu time    130.4001: real time    131.5661

 eigenvalue-minimisations  :  3416
 total energy-change (2. order) : 0.1967866E-03  (-0.2041314E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0197959 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.047113      0.000000     -1.981979 electrons x Angstroem
 Tr[quadrupol]     -2478.366676

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198793 eV
 added-field ion interaction         38.654217 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52037E-02    rms(broyden)= 0.52034E-02
  rms(prec ) = 0.75113E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0984
  3.2441  2.5919  2.4645  2.4645  2.4025  1.9526  1.9526  1.9934  1.8838  1.4012
  1.4012  1.4669  1.3244  1.3244  1.2011  1.2011  0.9321  0.9321  1.2626  0.9967
  0.9845  0.6104  0.6104  0.7474  0.7474  0.0022  0.0806  0.0806  0.1651  0.1651
  0.7575  0.6994  0.6994  0.3503  0.3503  0.4252  0.4252  0.4632  0.6048  0.5735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.50892361
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275773.92040054
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.30973513
  PAW double counting   =     21597.72331024   -21647.49424253
  entropy T*S    EENTRO =        -0.01573264
  eigenvalues    EBANDS =     -3010.25623712
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.07478456 eV

  energy without entropy =     -473.05905192  energy(sigma->0) =     -473.06691824


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




--------------------------------------- Iteration      1( 217)  ---------------------------------------


    POTLOK:  cpu time      1.1348: real time      1.1441
    SETDIJ:  cpu time      0.0081: real time      0.0081
     EDDAV:  cpu time    125.4897: real time    126.6489
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      4.4299: real time      4.4620
    MIXING:  cpu time      0.1713: real time      0.1722
    --------------------------------------------
      LOOP:  cpu time    131.2372: real time    132.4388

 eigenvalue-minimisations  :  3464
 total energy-change (2. order) : 0.4924999E-04  (-0.2854350E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0182584 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.048185      0.000000     -1.984007 electrons x Angstroem
 Tr[quadrupol]     -2479.719948

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199200 eV
 added-field ion interaction         38.693772 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58685E-02    rms(broyden)= 0.58685E-02
  rms(prec ) = 0.66073E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1407
  4.3171  2.6907  2.6907  2.4430  2.3932  1.9788  1.9788  1.9995  1.8801  1.8801
  1.6033  0.9145  0.9145  1.2159  1.2159  1.3930  1.3294  1.3294  1.1926  0.6483
  0.6483  0.0022  0.0807  0.0807  0.1764  0.1764  0.9520  0.9520  0.4873  0.4873
  0.3140  0.3140  0.4039  0.4039  0.9753  0.8510  0.8510  0.7125  0.7125  0.5430
  0.6357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.54807186
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275778.13703935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.30841513
  PAW double counting   =     21597.60475594   -21647.37564047
  entropy T*S    EENTRO =        -0.01616527
  eigenvalues    EBANDS =     -3006.07699244
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.07473531 eV

  energy without entropy =     -473.05857003  energy(sigma->0) =     -473.06665267


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




--------------------------------------- Iteration      1( 218)  ---------------------------------------


    POTLOK:  cpu time      1.1317: real time      1.1393
    SETDIJ:  cpu time      0.0145: real time      0.0146
     EDDAV:  cpu time    124.9649: real time    126.2271
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.4202: real time      4.4548
    MIXING:  cpu time      0.1757: real time      0.1767
    --------------------------------------------
      LOOP:  cpu time    130.7078: real time    132.0132

 eigenvalue-minimisations  :  3472
 total energy-change (2. order) : 0.1503958E-04  (-0.2746020E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0215630 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.047882      0.000000     -1.983434 electrons x Angstroem
 Tr[quadrupol]     -2481.395241

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199085 eV
 added-field ion interaction         38.682594 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22675E-01    rms(broyden)= 0.22675E-01
  rms(prec ) = 0.27999E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1584
  4.6106  2.8263  2.4540  2.4540  2.3157  2.3157  2.0681  2.0681  1.8010  1.8010
  1.6424  1.6424  0.9251  0.9251  1.3410  1.3410  1.2296  1.2296  1.3010  0.0022
  0.0791  0.0791  0.6841  0.6841  0.2052  0.2052  1.0045  1.0045  0.3093  0.3093
  0.3820  0.3820  0.4321  0.4321  1.0264  0.7231  0.7231  0.8683  0.8683  0.7830
  0.6349  0.5412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.53700859
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275783.17506167
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.30455165
  PAW double counting   =     21597.81796121   -21647.58881996
  entropy T*S    EENTRO =        -0.01491417
  eigenvalues    EBANDS =     -3001.02530522
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.07472027 eV

  energy without entropy =     -473.05980610  energy(sigma->0) =     -473.06726318


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




--------------------------------------- Iteration      1( 219)  ---------------------------------------


    POTLOK:  cpu time      1.1347: real time      1.1420
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time    120.6196: real time    121.7346
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.4395: real time      4.4736
    MIXING:  cpu time      0.1806: real time      0.1822
    --------------------------------------------
      LOOP:  cpu time    126.3859: real time    127.5439

 eigenvalue-minimisations  :  3288
 total energy-change (2. order) : 0.1313045E-03  (-0.3518206E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0192790 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.047445      0.000000     -1.982606 electrons x Angstroem
 Tr[quadrupol]     -2482.550082

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198919 eV
 added-field ion interaction         38.666453 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19143E-01    rms(broyden)= 0.19143E-01
  rms(prec ) = 0.20569E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1692
  4.7206  2.8209  2.1035  2.1035  2.3413  2.3413  2.5032  2.4150  2.1727  1.9292
  1.9292  1.5580  1.2929  1.2929  0.9339  0.9339  1.3084  1.2476  1.2476  1.0418
  1.0418  0.6337  0.6337  0.0022  0.0894  0.0894  0.2282  0.2282  1.0074  0.9035
  0.9035  0.1946  0.3620  0.3620  0.3550  0.4288  0.4288  0.7921  0.7921  0.5616
  0.5616  0.7191  0.7191

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.52103376
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275786.91925042
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.30365000
  PAW double counting   =     21597.97795614   -21647.74858968
  entropy T*S    EENTRO =        -0.01571017
  eigenvalues    EBANDS =     -2997.26353790
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.07458896 eV

  energy without entropy =     -473.05887880  energy(sigma->0) =     -473.06673388


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




--------------------------------------- Iteration      1( 220)  ---------------------------------------


    POTLOK:  cpu time      1.1414: real time      1.1490
    SETDIJ:  cpu time      0.0135: real time      0.0135
     EDDAV:  cpu time    111.5640: real time    112.5925
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.4356: real time      4.4702
    MIXING:  cpu time      0.1813: real time      0.1923
    --------------------------------------------
      LOOP:  cpu time    117.3367: real time    118.4184

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) :-0.2536919E-03  (-0.1764613E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0233857 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.046589      0.000000     -1.980986 electrons x Angstroem
 Tr[quadrupol]     -2483.631342

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198594 eV
 added-field ion interaction         38.634850 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38137E-01    rms(broyden)= 0.38137E-01
  rms(prec ) = 0.47430E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1717
  4.6878  2.8115  2.4576  2.4576  2.1419  2.1419  2.4954  2.4197  2.2394  1.9288
  1.9288  1.5368  1.2878  1.2878  1.3178  1.3178  0.8729  0.8729  1.2805  1.1478
  1.1478  0.6992  0.6992  1.0084  0.9409  0.9409  0.0023  0.0895  0.0895  0.2123
  0.2123  0.1868  0.7696  0.7696  0.6824  0.6824  0.4466  0.4466  0.3284  0.3284
  0.5042  0.5042  0.5877  0.6440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.48975588
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275789.72227428
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.30419853
  PAW double counting   =     21597.67478205   -21647.44539028
  entropy T*S    EENTRO =        -0.01395572
  eigenvalues    EBANDS =     -2994.43181813
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.07484266 eV

  energy without entropy =     -473.06088693  energy(sigma->0) =     -473.06786479


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




--------------------------------------- Iteration      1( 221)  ---------------------------------------


    POTLOK:  cpu time      1.1458: real time      1.1547
    SETDIJ:  cpu time      0.0064: real time      0.0065
     EDDAV:  cpu time    119.7449: real time    120.8507
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      4.4414: real time      4.4767
    MIXING:  cpu time      0.1764: real time      0.1778
    --------------------------------------------
      LOOP:  cpu time    125.5159: real time    126.6673

 eigenvalue-minimisations  :  3288
 total energy-change (2. order) :-0.5412333E-04  (-0.3274456E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0238221 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.045973      0.000000     -1.979821 electrons x Angstroem
 Tr[quadrupol]     -2484.012440

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198360 eV
 added-field ion interaction         38.612132 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41529E-01    rms(broyden)= 0.41529E-01
  rms(prec ) = 0.51840E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1634
  4.7782  2.7926  2.6337  2.3420  2.3420  2.3594  2.3594  1.8706  1.8706  1.6662
  1.3517  1.3517  0.9999  0.9999  1.4079  1.4079  1.1973  1.1973  1.1525  0.0031
  0.0635  0.1295  0.1295  0.3643  0.3643  0.9776  0.7767  0.7767  0.2642  0.3438
  0.3438  0.5971  0.5971  0.8720  0.7989  0.7989  0.5132  0.5132  0.6841  0.5441

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.46727167
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275790.71662684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.30499398
  PAW double counting   =     21597.51605103   -21647.28665653
  entropy T*S    EENTRO =        -0.01368725
  eigenvalues    EBANDS =     -2993.41610214
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.07489678 eV

  energy without entropy =     -473.06120953  energy(sigma->0) =     -473.06805316


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




--------------------------------------- Iteration      1( 222)  ---------------------------------------


    POTLOK:  cpu time      1.1404: real time      1.1478
    SETDIJ:  cpu time      0.0095: real time      0.0095
     EDDAV:  cpu time    116.4328: real time    117.4968
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.4200: real time      4.4539
    MIXING:  cpu time      0.1708: real time      0.1717
    --------------------------------------------
      LOOP:  cpu time    122.1741: real time    123.2805

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.7098973E-04  (-0.1150461E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0239291 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.045431      0.000000     -1.978793 electrons x Angstroem
 Tr[quadrupol]     -2484.123796

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198154 eV
 added-field ion interaction         38.592093 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40475E-01    rms(broyden)= 0.40475E-01
  rms(prec ) = 0.50997E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1829
  4.7782  2.7326  2.7326  2.6113  2.6113  2.2343  2.2343  1.9542  1.9542  1.6581
  1.6581  0.9522  0.9522  1.5418  1.3398  1.3398  1.3997  1.3997  0.0030  0.0640
  0.1446  0.1446  0.6449  0.6449  1.0486  1.0486  0.2816  0.2816  0.8492  0.8492
  0.8795  0.7572  0.7572  0.6150  0.6150  0.7274  0.3455  0.3455  0.3352  0.5158
  0.5158

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.44743865
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275790.69409870
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.30578770
  PAW double counting   =     21597.16024620   -21646.93046423
  entropy T*S    EENTRO =        -0.01368144
  eigenvalues    EBANDS =     -2993.41991328
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.07482579 eV

  energy without entropy =     -473.06114435  energy(sigma->0) =     -473.06798507


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




--------------------------------------- Iteration      1( 223)  ---------------------------------------


    POTLOK:  cpu time      1.1362: real time      1.1439
    SETDIJ:  cpu time      0.0104: real time      0.0107
     EDDAV:  cpu time    111.1262: real time    112.1529
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.4546: real time      4.4926
    MIXING:  cpu time      0.1753: real time      0.1763
    --------------------------------------------
      LOOP:  cpu time    116.9035: real time    117.9771

 eigenvalue-minimisations  :  2984
 total energy-change (2. order) : 0.7944202E-04  (-0.4933118E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0246096 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.043691      0.000000     -1.975500 electrons x Angstroem
 Tr[quadrupol]     -2485.008914

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.197495 eV
 added-field ion interaction         38.527861 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42690E-01    rms(broyden)= 0.42690E-01
  rms(prec ) = 0.54554E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2100
  4.5652  3.7078  3.0269  2.5346  2.5346  2.3049  2.3049  1.9965  1.9045  1.9045
  1.5528  1.5528  1.5243  1.3321  1.3321  0.9680  0.9680  1.2355  1.2355  0.0033
  0.0852  0.0852  0.2261  0.2261  0.7117  0.7117  1.0602  1.0340  0.2107  0.3622
  0.3622  0.3435  0.8798  0.8798  0.6175  0.6175  0.7481  0.7481  0.7319  0.5858
  0.5858  0.5186

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.38386585
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275792.97449703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.30704732
  PAW double counting   =     21597.06371210   -21646.83390094
  entropy T*S    EENTRO =        -0.01338170
  eigenvalues    EBANDS =     -2991.07745125
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.07474635 eV

  energy without entropy =     -473.06136465  energy(sigma->0) =     -473.06805550


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




--------------------------------------- Iteration      1( 224)  ---------------------------------------


    POTLOK:  cpu time      1.1370: real time      1.1442
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time    118.9077: real time    120.0099
       DOS:  cpu time      0.0083: real time      0.0084
    CHARGE:  cpu time      4.4285: real time      4.4628
    MIXING:  cpu time      0.1810: real time      0.1820
    --------------------------------------------
      LOOP:  cpu time    124.6738: real time    125.8185

 eigenvalue-minimisations  :  3272
 total energy-change (2. order) : 0.1484308E-03  (-0.6801509E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0253762 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.040697      0.000000     -1.969834 electrons x Angstroem
 Tr[quadrupol]     -2486.473034

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.196364 eV
 added-field ion interaction         38.417368 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45614E-01    rms(broyden)= 0.45614E-01
  rms(prec ) = 0.58888E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2509
  4.7364  4.7364  2.8917  2.5985  2.5985  2.3621  2.3621  1.9428  1.9428  1.8177
  1.8177  1.5438  1.5438  1.3336  1.3336  1.4647  1.3998  0.9616  0.9616  1.1493
  0.0032  0.0480  0.7213  0.7213  1.0187  0.9205  0.9205  0.8014  0.8014  0.7394
  0.7190  0.7190  0.6192  0.6192  0.2351  0.2351  0.5257  0.5257  0.3699  0.3699
  0.1978  0.1978  0.2605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.27450326
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275796.79549340
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.30861386
  PAW double counting   =     21597.19383756   -21646.96436376
  entropy T*S    EENTRO =        -0.01306469
  eigenvalues    EBANDS =     -2987.14849004
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.07459792 eV

  energy without entropy =     -473.06153322  energy(sigma->0) =     -473.06806557


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




--------------------------------------- Iteration      1( 225)  ---------------------------------------


    POTLOK:  cpu time      1.1409: real time      1.1478
    SETDIJ:  cpu time      0.0106: real time      0.0107
     EDDAV:  cpu time    119.8469: real time    120.9469
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.4302: real time      4.4664
    MIXING:  cpu time      0.1877: real time      0.1889
    --------------------------------------------
      LOOP:  cpu time    125.6170: real time    126.7614

 eigenvalue-minimisations  :  3280
 total energy-change (2. order) : 0.6666284E-03  (-0.2013770E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0241520 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.036659      0.000000     -1.962190 electrons x Angstroem
 Tr[quadrupol]     -2488.242465

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.194843 eV
 added-field ion interaction         38.268279 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37276E-01    rms(broyden)= 0.37276E-01
  rms(prec ) = 0.47948E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2882
  5.6859  5.0677  2.9519  2.6200  2.6200  2.3982  2.3982  2.0236  2.0236  1.8137
  1.8137  1.6219  1.6219  0.9874  0.9874  1.4986  1.3048  1.3048  1.4187  0.0020
  0.0779  0.0779  0.2084  0.2084  1.1435  0.3603  0.3603  0.7540  0.7540  1.0229
  0.9755  0.9755  0.3641  0.3641  0.3857  0.8561  0.8561  0.6227  0.6227  0.7084
  0.7084  0.5558  0.7769  0.7769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.12693543
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275801.57663718
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31109007
  PAW double counting   =     21597.66186196   -21647.43285784
  entropy T*S    EENTRO =        -0.01368928
  eigenvalues    EBANDS =     -2982.22049375
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.07393129 eV

  energy without entropy =     -473.06024201  energy(sigma->0) =     -473.06708665


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




--------------------------------------- Iteration      1( 226)  ---------------------------------------


    POTLOK:  cpu time      1.1486: real time      1.1565
    SETDIJ:  cpu time      0.0140: real time      0.0140
     EDDAV:  cpu time    119.8442: real time    120.9478
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.4296: real time      4.4656
    MIXING:  cpu time      0.1793: real time      0.1802
    --------------------------------------------
      LOOP:  cpu time    125.6164: real time    126.7649

 eigenvalue-minimisations  :  3248
 total energy-change (2. order) : 0.3189416E-03  (-0.6169264E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0235791 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.033385      0.000000     -1.955994 electrons x Angstroem
 Tr[quadrupol]     -2489.572808

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.193614 eV
 added-field ion interaction         38.147438 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32279E-01    rms(broyden)= 0.32279E-01
  rms(prec ) = 0.41550E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3014
  6.6648  4.2975  2.8303  2.8303  2.2014  2.2014  2.1302  2.1302  2.1556  1.9608
  1.5159  1.5159  1.3882  1.3882  1.0028  1.0028  1.1521  1.1521  0.0041  0.0687
  0.0687  0.1757  0.1757  1.1682  1.0267  0.8910  0.8910  0.8781  0.8781  0.5344
  0.5344  0.3226  0.6440  0.6440  0.4585  0.4585  0.5003  0.7774  0.7774  0.6560

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.00732301
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275805.34140417
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31241175
  PAW double counting   =     21597.79892387   -21647.57003742
  entropy T*S    EENTRO =        -0.01399454
  eigenvalues    EBANDS =     -2978.33669414
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.07361235 eV

  energy without entropy =     -473.05961781  energy(sigma->0) =     -473.06661508


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




--------------------------------------- Iteration      1( 227)  ---------------------------------------


    POTLOK:  cpu time      1.1505: real time      1.1579
    SETDIJ:  cpu time      0.0151: real time      0.0152
     EDDAV:  cpu time    124.2774: real time    125.4483
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.4332: real time      4.4672
    MIXING:  cpu time      0.1702: real time      0.1717
    --------------------------------------------
      LOOP:  cpu time    130.0472: real time    131.2609

 eigenvalue-minimisations  :  3456
 total energy-change (2. order) : 0.4112263E-03  (-0.8110998E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0194660 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.031399      0.000000     -1.952234 electrons x Angstroem
 Tr[quadrupol]     -2490.180865

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.192871 eV
 added-field ion interaction         38.074112 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12916E-01    rms(broyden)= 0.12916E-01
  rms(prec ) = 0.13935E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3286
  7.0329  4.2735  2.8089  2.8089  2.5191  2.5191  2.2599  2.2599  1.9600  1.7346
  1.7346  1.5608  1.5608  1.3258  1.3258  0.9691  0.9691  1.2722  1.0384  1.0384
  1.1282  0.0031  0.0715  0.0715  1.0152  0.9220  0.9220  0.1519  0.2419  0.2419
  0.6445  0.6445  0.4777  0.4777  0.4389  0.4389  0.5088  0.7559  0.7559  0.7833
  0.8031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.93474051
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275807.21097877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31296974
  PAW double counting   =     21597.94189787   -21647.71299620
  entropy T*S    EENTRO =        -0.01567680
  eigenvalues    EBANDS =     -2976.39301678
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.07320112 eV

  energy without entropy =     -473.05752432  energy(sigma->0) =     -473.06536272


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




--------------------------------------- Iteration      1( 228)  ---------------------------------------


    POTLOK:  cpu time      1.1484: real time      1.1558
    SETDIJ:  cpu time      0.0133: real time      0.0134
     EDDAV:  cpu time    106.6734: real time    107.9887
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.4280: real time      4.4612
    MIXING:  cpu time      0.1715: real time      0.1726
    --------------------------------------------
      LOOP:  cpu time    112.4353: real time    113.7925

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.1066538E-03  (-0.5477932E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0189059 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.029960      0.000000     -1.949511 electrons x Angstroem
 Tr[quadrupol]     -2490.519448

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.192333 eV
 added-field ion interaction         38.021004 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.88138E-02    rms(broyden)= 0.88137E-02
  rms(prec ) = 0.91693E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3825
  8.4606  4.1669  3.9892  2.8783  2.6076  2.2391  2.2391  2.2655  2.0253  1.8652
  1.8652  1.7006  1.3512  1.3512  1.4889  0.9591  0.9591  0.0030  0.0706  0.0706
  1.0396  1.0396  1.1924  1.1924  0.1870  0.1870  0.2896  0.6540  0.6540  0.4299
  0.4299  0.5325  0.5325  1.0657  0.9311  0.9311  0.5215  0.7429  0.7429  0.6159
  0.7979  0.7979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.88217039
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275808.24291345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31371192
  PAW double counting   =     21598.00835349   -21647.77943523
  entropy T*S    EENTRO =        -0.01590847
  eigenvalues    EBANDS =     -2975.30893242
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.07309447 eV

  energy without entropy =     -473.05718600  energy(sigma->0) =     -473.06514023


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




--------------------------------------- Iteration      1( 229)  ---------------------------------------


    POTLOK:  cpu time      1.1476: real time      1.1557
    SETDIJ:  cpu time      0.0187: real time      0.0188
     EDDAV:  cpu time    117.3830: real time    118.4563
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      4.4377: real time      4.4736
    MIXING:  cpu time      0.1816: real time      0.1836
    --------------------------------------------
      LOOP:  cpu time    123.1698: real time    124.2892

 eigenvalue-minimisations  :  3232
 total energy-change (2. order) : 0.1664297E-03  (-0.4244736E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0201817 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.027171      0.000000     -1.944231 electrons x Angstroem
 Tr[quadrupol]     -2491.024801

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.191293 eV
 added-field ion interaction         37.918029 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10827E-01    rms(broyden)= 0.10827E-01
  rms(prec ) = 0.12960E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5144
 14.0909  4.2023  3.6786  3.0280  2.5515  2.5515  2.2045  2.2045  2.1047  1.8780
  1.8780  1.7385  1.4343  1.4343  1.4853  0.9476  0.9476  0.0052  0.0649  0.0649
  1.2100  1.2100  1.0570  1.0570  0.1890  0.1890  0.9770  0.9770  0.6602  0.6602
  0.2902  0.3956  0.3956  0.4651  0.4651  0.7893  0.7893  1.0056  0.8022  0.8022
  0.7795  0.7795  0.6787

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.78023648
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275809.75854109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31471345
  PAW double counting   =     21597.93250933   -21647.70349841
  entropy T*S    EENTRO =        -0.01543124
  eigenvalues    EBANDS =     -2973.69277585
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.07292804 eV

  energy without entropy =     -473.05749679  energy(sigma->0) =     -473.06521241


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




--------------------------------------- Iteration      1( 230)  ---------------------------------------


    POTLOK:  cpu time      1.1475: real time      1.1557
    SETDIJ:  cpu time      0.0103: real time      0.0104
     EDDAV:  cpu time    113.6329: real time    114.6488
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.4233: real time      4.4571
    MIXING:  cpu time      0.1869: real time      0.1880
    --------------------------------------------
      LOOP:  cpu time    119.4018: real time    120.4609

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) : 0.4478441E-04  (-0.1732481E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0206647 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.025619      0.000000     -1.941293 electrons x Angstroem
 Tr[quadrupol]     -2491.365927

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.190715 eV
 added-field ion interaction         37.860732 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13922E-01    rms(broyden)= 0.13922E-01
  rms(prec ) = 0.16963E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5360
 14.9106  4.3563  3.7617  3.0352  3.0352  2.6008  2.0815  2.0815  2.0827  1.7960
  1.7960  1.7447  1.5190  1.5190  1.5941  0.9921  0.9921  0.0020  0.0492  0.0709
  0.2121  0.2121  1.2432  1.2432  0.2450  1.0650  1.0650  0.4008  0.4008  0.4290
  0.4290  0.9853  0.9853  0.6701  0.6701  0.6947  0.6947  1.0026  0.8680  0.8680
  0.8639  0.8639  0.7256  0.7256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.72351658
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275810.73485873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31536630
  PAW double counting   =     21597.88728025   -21647.65827701
  entropy T*S    EENTRO =        -0.01521488
  eigenvalues    EBANDS =     -2972.66055505
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.07288325 eV

  energy without entropy =     -473.05766837  energy(sigma->0) =     -473.06527581


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




--------------------------------------- Iteration      1( 231)  ---------------------------------------


    POTLOK:  cpu time      1.1458: real time      1.1530
    SETDIJ:  cpu time      0.0176: real time      0.0177
     EDDAV:  cpu time    100.2380: real time    101.2080
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.4434: real time      4.4780
    MIXING:  cpu time      0.1770: real time      0.1782
    --------------------------------------------
      LOOP:  cpu time    106.0226: real time    107.0357

 eigenvalue-minimisations  :  2576
 total energy-change (2. order) :-0.1293451E-04  (-0.8143657E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0217316 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.024757      0.000000     -1.939662 electrons x Angstroem
 Tr[quadrupol]     -2491.461859

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.190395 eV
 added-field ion interaction         37.828930 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19047E-01    rms(broyden)= 0.19047E-01
  rms(prec ) = 0.24350E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5044
 11.8078  4.1170  4.1170  3.2500  2.8423  2.2884  2.1245  2.1245  1.9937  1.9937
  1.6080  1.4037  1.4037  1.0571  1.0571  1.2268  1.2268  0.0059  0.0284  0.1250
  0.1250  0.3457  0.3457  1.0930  1.0930  1.0393  1.0393  0.9003  0.9003  0.4391
  0.4391  0.4571  0.6739  0.6739  0.7135  0.7135  0.7793  0.7793  0.8778  0.9464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.69203448
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275811.00634947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31533903
  PAW double counting   =     21597.87754636   -21647.64856473
  entropy T*S    EENTRO =        -0.01477820
  eigenvalues    EBANDS =     -2972.35798295
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.07289619 eV

  energy without entropy =     -473.05811798  energy(sigma->0) =     -473.06550709


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




--------------------------------------- Iteration      1( 232)  ---------------------------------------


    POTLOK:  cpu time      1.1433: real time      1.1511
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time     99.8577: real time    100.7863
       DOS:  cpu time      0.0038: real time      0.0038
    CHARGE:  cpu time      4.4150: real time      4.4542
    MIXING:  cpu time      0.1692: real time      0.1705
    --------------------------------------------
      LOOP:  cpu time    105.6012: real time    106.5782

 eigenvalue-minimisations  :  2568
 total energy-change (2. order) : 0.2226972E-04  (-0.2102481E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0211093 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.024462      0.000000     -1.939104 electrons x Angstroem
 Tr[quadrupol]     -2491.419828

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.190285 eV
 added-field ion interaction         37.818044 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16878E-01    rms(broyden)= 0.16878E-01
  rms(prec ) = 0.20763E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5098
 11.8849  4.3333  4.3333  3.2612  2.7400  2.3254  2.1346  2.1346  1.9594  1.9594
  1.5137  1.5137  1.0848  1.0848  1.4753  0.0059  0.0316  1.2584  1.2584  1.2521
  1.2521  0.0950  0.1351  0.3555  0.3555  1.0119  1.0119  0.9280  0.9280  0.4311
  0.4311  0.4395  0.6812  0.6812  0.7386  0.7386  0.9025  0.9025  0.7914  0.7914
  0.7547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.68125878
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275811.03529415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31492153
  PAW double counting   =     21597.86853121   -21647.63945687
  entropy T*S    EENTRO =        -0.01501324
  eigenvalues    EBANDS =     -2972.31768048
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.07287392 eV

  energy without entropy =     -473.05786068  energy(sigma->0) =     -473.06536730


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




--------------------------------------- Iteration      1( 233)  ---------------------------------------


    POTLOK:  cpu time      1.1425: real time      1.1497
    SETDIJ:  cpu time      0.0105: real time      0.0106
     EDDAV:  cpu time     99.0079: real time     99.9432
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.4231: real time      4.4614
    MIXING:  cpu time      0.1762: real time      0.1774
    --------------------------------------------
      LOOP:  cpu time    104.7610: real time    105.7431

 eigenvalue-minimisations  :  2536
 total energy-change (2. order) : 0.4068027E-04  (-0.6844583E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0216977 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023311      0.000000     -1.936926 electrons x Angstroem
 Tr[quadrupol]     -2491.493974

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.189858 eV
 added-field ion interaction         37.775555 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19322E-01    rms(broyden)= 0.19322E-01
  rms(prec ) = 0.24439E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5232
 12.3177  4.3764  4.3764  3.3226  2.6891  2.3756  2.3756  2.1501  1.9636  1.9636
  1.6188  1.6188  1.1092  1.1092  1.4644  1.3653  1.3653  0.0060  0.0312  0.1205
  0.1205  0.3619  0.3619  1.1364  1.1364  1.0194  1.0194  0.9304  0.9304  0.4299
  0.4492  0.5673  0.5673  0.7400  0.7400  0.5289  0.9777  0.9777  0.7892  0.7892
  0.8745  0.8096

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.63919657
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275811.29791928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31498041
  PAW double counting   =     21597.83408429   -21647.60502351
  entropy T*S    EENTRO =        -0.01477931
  eigenvalues    EBANDS =     -2972.01323171
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.07283324 eV

  energy without entropy =     -473.05805393  energy(sigma->0) =     -473.06544358


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




--------------------------------------- Iteration      1( 234)  ---------------------------------------


    POTLOK:  cpu time      1.1406: real time      1.1500
    SETDIJ:  cpu time      0.0201: real time      0.0202
     EDDAV:  cpu time     91.7418: real time     92.5806
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.4364: real time      4.4712
    MIXING:  cpu time      0.1824: real time      0.1834
    --------------------------------------------
      LOOP:  cpu time     97.5220: real time     98.4062

 eigenvalue-minimisations  :  2272
 total energy-change (2. order) : 0.5912674E-04  (-0.4419274E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0216091 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.022113      0.000000     -1.934658 electrons x Angstroem
 Tr[quadrupol]     -2491.577756

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.189414 eV
 added-field ion interaction         37.731327 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19378E-01    rms(broyden)= 0.19378E-01
  rms(prec ) = 0.24298E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5384
 12.6662  4.5868  4.5868  2.9666  2.8388  2.3782  2.2712  2.2712  1.8415  1.8415
  1.9590  1.9590  1.0984  1.0984  1.3970  1.3970  1.3539  1.3539  0.0061  0.0290
  0.1325  0.1325  0.3603  0.3603  1.1146  1.1146  0.9811  0.9811  0.9302  0.9302
  0.4336  0.4336  0.4632  0.6165  0.6165  0.7377  0.7377  1.0154  0.8922  0.8922
  0.7986  0.7986  0.7755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.59541314
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275811.65662890
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31513010
  PAW double counting   =     21597.82793545   -21647.59892115
  entropy T*S    EENTRO =        -0.01479696
  eigenvalues    EBANDS =     -2971.61076509
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.07277411 eV

  energy without entropy =     -473.05797715  energy(sigma->0) =     -473.06537563


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




--------------------------------------- Iteration      1( 235)  ---------------------------------------


    POTLOK:  cpu time      1.1369: real time      1.1449
    SETDIJ:  cpu time      0.0104: real time      0.0104
     EDDAV:  cpu time     98.3462: real time     99.2522
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.4388: real time      4.4720
    MIXING:  cpu time      0.1876: real time      0.1886
    --------------------------------------------
      LOOP:  cpu time    104.1207: real time    105.0689

 eigenvalue-minimisations  :  2552
 total energy-change (2. order) : 0.1511897E-03  (-0.1059926E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0216434 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.019812      0.000000     -1.930302 electrons x Angstroem
 Tr[quadrupol]     -2491.706409

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.188562 eV
 added-field ion interaction         37.646383 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18853E-01    rms(broyden)= 0.18853E-01
  rms(prec ) = 0.23852E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6128
 15.2323  5.4458  4.1525  2.8953  2.8953  2.7230  2.5242  2.0827  2.0827  1.8731
  1.8731  1.7367  1.7367  1.5212  1.5212  1.1166  1.1166  0.0064  0.0288  0.1380
  0.1380  0.3477  0.3477  1.1087  1.1087  1.0878  1.0878  1.0271  1.0271  0.9315
  0.9315  0.4151  0.4345  1.0230  0.5128  0.7469  0.7469  0.6281  0.6281  0.8925
  0.7907  0.7907  0.7538  0.7538

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.51132072
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275812.13674861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31522749
  PAW double counting   =     21597.82550104   -21647.59654649
  entropy T*S    EENTRO =        -0.01478715
  eigenvalues    EBANDS =     -2971.04644922
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.07262292 eV

  energy without entropy =     -473.05783577  energy(sigma->0) =     -473.06522935


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




--------------------------------------- Iteration      1( 236)  ---------------------------------------


    POTLOK:  cpu time      1.1364: real time      1.1435
    SETDIJ:  cpu time      0.0100: real time      0.0100
     EDDAV:  cpu time     99.7254: real time    100.6497
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.4290: real time      4.4638
    MIXING:  cpu time      0.1768: real time      0.1777
    --------------------------------------------
      LOOP:  cpu time    105.4783: real time    106.4455

 eigenvalue-minimisations  :  2552
 total energy-change (2. order) : 0.1253371E-03  (-0.5605953E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0212484 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.018371      0.000000     -1.927575 electrons x Angstroem
 Tr[quadrupol]     -2491.796145

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.188029 eV
 added-field ion interaction         37.593197 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16410E-01    rms(broyden)= 0.16410E-01
  rms(prec ) = 0.20648E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4509
  9.6943  4.9330  3.0533  3.0533  2.4157  2.2861  2.0303  2.0303  1.7272  1.7272
  1.5884  1.5884  1.7431  1.5312  0.0030  0.0352  1.3316  1.3316  1.1138  1.1138
  0.2213  0.2624  0.3349  0.3349  0.9711  0.9711  1.0335  1.0335  0.6479  0.6479
  0.3887  0.4721  1.0518  0.6853  0.6853  0.8523  0.8523  0.6666  0.8352  0.7566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.45866732
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275812.51573764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31545881
  PAW double counting   =     21597.83464759   -21647.60570532
  entropy T*S    EENTRO =        -0.01494328
  eigenvalues    EBANDS =     -2970.61474437
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.07249758 eV

  energy without entropy =     -473.05755430  energy(sigma->0) =     -473.06502594


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




--------------------------------------- Iteration      1( 237)  ---------------------------------------


    POTLOK:  cpu time      1.1437: real time      1.1508
    SETDIJ:  cpu time      0.0151: real time      0.0151
     EDDAV:  cpu time    112.5913: real time    113.6224
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.4353: real time      4.4692
    MIXING:  cpu time      0.1697: real time      0.1706
    --------------------------------------------
      LOOP:  cpu time    118.3558: real time    119.4289

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) :-0.2207778E-03  (-0.3291911E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0223955 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.020303      0.000000     -1.931231 electrons x Angstroem
 Tr[quadrupol]     -2491.539437

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.188743 eV
 added-field ion interaction         37.664494 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23269E-01    rms(broyden)= 0.23269E-01
  rms(prec ) = 0.30049E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4661
 10.8568  4.9471  3.0591  3.0591  2.3777  2.3777  1.9393  1.9393  1.7983  1.7983
  1.8614  1.6805  1.6805  1.6117  0.0027  0.0713  1.2846  1.2846  0.1379  1.1555
  1.1555  0.9814  0.9814  0.2126  0.3377  0.3377  0.6905  0.6905  0.4975  0.4975
  0.4755  1.0027  1.0027  0.9225  0.9225  0.6912  0.6912  0.6765  0.7849  0.7849
  0.8512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.52925097
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275811.69867646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31449591
  PAW double counting   =     21597.62941044   -21647.40033225
  entropy T*S    EENTRO =        -0.01446821
  eigenvalues    EBANDS =     -2971.50225806
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.07271836 eV

  energy without entropy =     -473.05825015  energy(sigma->0) =     -473.06548426


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




--------------------------------------- Iteration      1( 238)  ---------------------------------------


    POTLOK:  cpu time      1.1434: real time      1.1508
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time    104.6827: real time    105.6367
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.4337: real time      4.4674
    MIXING:  cpu time      0.1763: real time      0.1772
    --------------------------------------------
      LOOP:  cpu time    110.4478: real time    111.4439

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.6688483E-04  (-0.5952787E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0220588 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.019847      0.000000     -1.930368 electrons x Angstroem
 Tr[quadrupol]     -2491.604460

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.188575 eV
 added-field ion interaction         37.647667 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21298E-01    rms(broyden)= 0.21298E-01
  rms(prec ) = 0.27408E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5174
 12.9455  4.9656  2.9963  2.9963  2.5096  2.2838  1.8727  1.8727  1.9893  1.9893
  1.8336  1.8336  1.6863  1.6863  0.0031  0.0318  1.3250  1.3250  1.2129  1.2129
  1.0395  1.0395  0.1589  0.2838  0.3718  0.3718  0.5583  0.5583  0.4195  0.4195
  0.8159  0.8159  0.9459  0.9459  0.7021  0.7021  0.8374  0.8374  1.0012  0.7128
  0.8374  0.7860

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.51259268
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275811.90268803
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31457607
  PAW double counting   =     21597.57801894   -21647.34890991
  entropy T*S    EENTRO =        -0.01461042
  eigenvalues    EBANDS =     -2971.28149010
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.07265148 eV

  energy without entropy =     -473.05804105  energy(sigma->0) =     -473.06534627


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




--------------------------------------- Iteration      1( 239)  ---------------------------------------


    POTLOK:  cpu time      1.1428: real time      1.1502
    SETDIJ:  cpu time      0.0148: real time      0.0149
     EDDAV:  cpu time     89.8364: real time     90.6852
       DOS:  cpu time      0.0051: real time      0.0051
    CHARGE:  cpu time      4.4370: real time      4.4747
    MIXING:  cpu time      0.1813: real time      0.1825
    --------------------------------------------
      LOOP:  cpu time     95.6174: real time     96.5126

 eigenvalue-minimisations  :  2168
 total energy-change (2. order) :-0.2017056E-04  (-0.8956806E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0223321 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.019901      0.000000     -1.930472 electrons x Angstroem
 Tr[quadrupol]     -2491.673905

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.188595 eV
 added-field ion interaction         37.649684 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22448E-01    rms(broyden)= 0.22448E-01
  rms(prec ) = 0.29211E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6304
 17.5360  5.0331  3.3575  2.6621  2.6621  1.9325  1.9325  2.1367  2.1367  1.8777
  1.8777  1.7640  1.7640  1.6094  1.6094  1.4234  0.0031  1.2792  1.2792  0.0776
  0.2243  0.2243  1.1373  1.1373  0.2412  0.8671  0.8671  0.9886  0.9886  0.4249
  0.4249  0.4022  0.5071  0.6087  0.6087  0.8191  0.8191  0.6855  0.6855  0.9789
  0.7587  0.8774  0.8774

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.51458870
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275812.08438956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31466746
  PAW double counting   =     21597.54327699   -21647.31419276
  entropy T*S    EENTRO =        -0.01450113
  eigenvalues    EBANDS =     -2971.10198066
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.07267165 eV

  energy without entropy =     -473.05817052  energy(sigma->0) =     -473.06542108


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




--------------------------------------- Iteration      1( 240)  ---------------------------------------


    POTLOK:  cpu time      1.1430: real time      1.1515
    SETDIJ:  cpu time      0.0095: real time      0.0096
     EDDAV:  cpu time    101.4278: real time    102.3693
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      4.4234: real time      4.4605
    MIXING:  cpu time      0.1870: real time      0.1880
    --------------------------------------------
      LOOP:  cpu time    107.1919: real time    108.1802

 eigenvalue-minimisations  :  2608
 total energy-change (2. order) : 0.1176584E-03  (-0.1796690E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0217065 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.019235      0.000000     -1.929210 electrons x Angstroem
 Tr[quadrupol]     -2491.770313

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.188348 eV
 added-field ion interaction         37.625079 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18127E-01    rms(broyden)= 0.18127E-01
  rms(prec ) = 0.23734E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6957
 20.6274  5.1407  3.3033  2.6233  2.6233  2.2998  2.1160  2.1160  2.0104  2.0104
  1.6716  1.6716  1.7769  1.7769  1.6868  0.0031  0.0705  1.2788  1.2788  1.3299
  1.3299  0.2788  0.2788  0.2855  0.2855  0.8801  0.8801  0.9491  0.9491  1.0104
  1.0104  0.7959  0.7959  0.4563  0.4563  0.5052  0.5052  0.6517  0.6517  1.0556
  0.9943  0.8416  0.7317  0.6142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.49023045
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275812.38049885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31473118
  PAW double counting   =     21597.51954637   -21647.29044192
  entropy T*S    EENTRO =        -0.01478221
  eigenvalues    EBANDS =     -2970.78119831
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.07255399 eV

  energy without entropy =     -473.05777178  energy(sigma->0) =     -473.06516288


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




--------------------------------------- Iteration      1( 241)  ---------------------------------------


    POTLOK:  cpu time      1.1437: real time      1.1514
    SETDIJ:  cpu time      0.0102: real time      0.0103
     EDDAV:  cpu time     99.1593: real time    100.0759
       DOS:  cpu time      0.0060: real time      0.0060
    CHARGE:  cpu time      4.4247: real time      4.4592
    MIXING:  cpu time      0.1770: real time      0.1782
    --------------------------------------------
      LOOP:  cpu time    104.9210: real time    105.8810

 eigenvalue-minimisations  :  2536
 total energy-change (2. order) : 0.1076831E-03  (-0.1165172E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0209473 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.018490      0.000000     -1.927800 electrons x Angstroem
 Tr[quadrupol]     -2491.852377

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.188073 eV
 added-field ion interaction         37.597578 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13325E-01    rms(broyden)= 0.13325E-01
  rms(prec ) = 0.17469E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6729
 17.8739  4.4028  3.5734  2.5031  2.3270  2.3038  2.3038  1.8281  1.8281  1.8122
  1.8122  1.6394  1.6394  0.0058  1.4975  1.4975  0.0774  1.0514  1.0514  0.2226
  1.3184  0.3371  0.3371  1.1331  1.1331  0.4155  0.9148  0.9148  0.6299  0.6299
  0.5972  0.5972  0.8902  0.8902  0.9659  0.9659  0.8060  0.8060  0.6920  0.6920

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.46300488
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275812.68883553
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31452460
  PAW double counting   =     21597.50738130   -21647.27825371
  entropy T*S    EENTRO =        -0.01511772
  eigenvalues    EBANDS =     -2970.44500943
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.07244630 eV

  energy without entropy =     -473.05732859  energy(sigma->0) =     -473.06488745


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




--------------------------------------- Iteration      1( 242)  ---------------------------------------


    POTLOK:  cpu time      1.1331: real time      1.1399
    SETDIJ:  cpu time      0.0078: real time      0.0078
     EDDAV:  cpu time    105.8405: real time    106.7945
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.4316: real time      4.4642
    MIXING:  cpu time      0.1711: real time      0.1720
    --------------------------------------------
      LOOP:  cpu time    111.5848: real time    112.5792

 eigenvalue-minimisations  :  2800
 total energy-change (2. order) : 0.1325784E-03  (-0.2827959E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0191673 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.017424      0.000000     -1.925783 electrons x Angstroem
 Tr[quadrupol]     -2491.902092

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.187680 eV
 added-field ion interaction         37.558244 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26677E-02    rms(broyden)= 0.26675E-02
  rms(prec ) = 0.34366E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7707
 21.4195  4.8796  3.6083  2.7524  2.3841  2.3841  2.3389  1.9191  1.9191  1.8377
  1.8377  0.0063  1.6298  1.6298  0.0749  1.4497  1.4497  1.3525  1.3525  1.0555
  1.0555  0.2231  0.3281  0.3281  1.0699  1.0699  0.9428  0.9428  0.4284  0.6889
  0.6889  0.8356  0.8356  0.6052  0.6052  0.6680  0.6841  0.6841  0.8447  0.8447
  0.9423

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.42406423
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275812.96433862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31444034
  PAW double counting   =     21597.57480181   -21647.34571393
  entropy T*S    EENTRO =        -0.01584680
  eigenvalues    EBANDS =     -2970.12958006
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.07231373 eV

  energy without entropy =     -473.05646692  energy(sigma->0) =     -473.06439033


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




--------------------------------------- Iteration      1( 243)  ---------------------------------------


    POTLOK:  cpu time      1.1309: real time      1.1388
    SETDIJ:  cpu time      0.0154: real time      0.0155
     EDDAV:  cpu time     93.8765: real time     94.7320
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.4200: real time      4.4603
    MIXING:  cpu time      0.1759: real time      0.1772
    --------------------------------------------
      LOOP:  cpu time     99.6194: real time    100.5245

 eigenvalue-minimisations  :  2408
 total energy-change (2. order) : 0.1049492E-03  (-0.4182207E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0188935 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.015779      0.000000     -1.922668 electrons x Angstroem
 Tr[quadrupol]     -2491.981625

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.187073 eV
 added-field ion interaction         37.497496 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.81198E-03    rms(broyden)= 0.81188E-03
  rms(prec ) = 0.10365E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7733
 22.1920  4.8328  3.6073  2.7136  2.4455  2.4455  2.3652  1.9877  1.9877  1.8805
  1.8805  1.6478  1.6478  0.0098  0.0674  1.4290  1.4290  1.0516  1.0516  1.3034
  1.3034  0.2035  1.1079  1.1079  0.3112  0.7590  0.7590  0.8884  0.8884  0.8739
  0.8739  0.4147  0.6086  0.6086  0.5305  0.5305  0.9745  0.6860  0.6860  0.6677
  0.8839  0.8352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.36392295
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275813.32644947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31450977
  PAW double counting   =     21597.61657105   -21647.38752012
  entropy T*S    EENTRO =        -0.01595762
  eigenvalues    EBANDS =     -2969.70714465
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.07220878 eV

  energy without entropy =     -473.05625116  energy(sigma->0) =     -473.06422997


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




--------------------------------------- Iteration      1( 244)  ---------------------------------------


    POTLOK:  cpu time      1.1325: real time      1.1416
    SETDIJ:  cpu time      0.0087: real time      0.0087
     EDDAV:  cpu time     91.3099: real time     92.1355
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.4339: real time      4.4677
    MIXING:  cpu time      0.1838: real time      0.1849
    --------------------------------------------
      LOOP:  cpu time     97.0695: real time     97.9392

 eigenvalue-minimisations  :  2256
 total energy-change (2. order) : 0.4232471E-04  (-0.1203485E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0190042 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.015064      0.000000     -1.921316 electrons x Angstroem
 Tr[quadrupol]     -2492.013946

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.186810 eV
 added-field ion interaction         37.471116 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13606E-02    rms(broyden)= 0.13606E-02
  rms(prec ) = 0.18330E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9012
 27.5046  4.8662  3.7220  2.6611  2.6611  2.6483  2.2512  2.2512  1.8360  1.8360
  1.7652  1.7652  1.6961  1.6961  0.0114  0.0670  1.0840  1.0840  1.3331  1.3331
  1.3183  0.2253  1.1020  1.1020  0.3177  0.8612  0.8612  0.4254  0.4254  0.7281
  0.7281  1.0582  1.0582  0.8902  0.8902  0.9046  0.6186  0.6186  0.7772  0.7772
  0.6443  0.6739  0.6739

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.33780550
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275813.44969596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31463604
  PAW double counting   =     21597.65943273   -21647.43040107
  entropy T*S    EENTRO =        -0.01591363
  eigenvalues    EBANDS =     -2969.55788937
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.07216645 eV

  energy without entropy =     -473.05625282  energy(sigma->0) =     -473.06420964


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




--------------------------------------- Iteration      1( 245)  ---------------------------------------


    POTLOK:  cpu time      1.1353: real time      1.1426
    SETDIJ:  cpu time      0.0104: real time      0.0105
     EDDAV:  cpu time     88.5691: real time     89.3689
       DOS:  cpu time      0.0082: real time      0.0082
    CHARGE:  cpu time      4.4330: real time      4.4669
    MIXING:  cpu time      0.1855: real time      0.1865
    --------------------------------------------
      LOOP:  cpu time     94.3416: real time     95.1836

 eigenvalue-minimisations  :  2168
 total energy-change (2. order) : 0.6319512E-04  (-0.6795295E-07)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0190028 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.013989      0.000000     -1.919280 electrons x Angstroem
 Tr[quadrupol]     -2492.084965

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.186414 eV
 added-field ion interaction         37.431418 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13076E-02    rms(broyden)= 0.13076E-02
  rms(prec ) = 0.17773E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9345
 29.1305  4.8646  3.7705  2.7422  2.6422  2.6422  2.2860  2.2860  1.9581  1.9581
  1.8780  1.8780  1.6550  1.6550  0.0114  0.0629  1.4921  1.0676  1.0676  0.2175
  1.2908  1.2908  1.1750  1.1750  0.3205  1.1116  1.1116  0.8586  0.8586  0.4203
  0.4203  0.7415  0.7415  0.9451  0.8625  0.8625  0.7969  0.7969  0.8877  0.6143
  0.6143  0.6419  0.6419  0.6702

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.29850335
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275813.69448381
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31474356
  PAW double counting   =     21597.67890846   -21647.44989399
  entropy T*S    EENTRO =        -0.01590933
  eigenvalues    EBANDS =     -2969.27383080
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.07210326 eV

  energy without entropy =     -473.05619393  energy(sigma->0) =     -473.06414859


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




--------------------------------------- Iteration      1( 246)  ---------------------------------------


    POTLOK:  cpu time      1.1351: real time      1.1425
    SETDIJ:  cpu time      0.0103: real time      0.0103
     EDDAV:  cpu time     88.0966: real time     88.8808
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.4348: real time      4.4694
    MIXING:  cpu time      0.1759: real time      0.1772
    --------------------------------------------
      LOOP:  cpu time     93.8536: real time     94.6811

 eigenvalue-minimisations  :  2176
 total energy-change (2. order) : 0.3505799E-04  (-0.1232551E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0190024 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.013362      0.000000     -1.918094 electrons x Angstroem
 Tr[quadrupol]     -2492.117831

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.186184 eV
 added-field ion interaction         37.408293 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13954E-02    rms(broyden)= 0.13954E-02
  rms(prec ) = 0.18748E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8559
 23.8551  4.5605  3.1970  2.5583  2.5583  2.2924  2.2924  2.3030  2.0139  0.0111
  1.7036  1.7036  1.7546  1.7418  1.5849  1.5849  0.1186  1.0066  1.0066  0.2503
  0.3029  0.4046  1.1666  1.0977  1.0977  0.9912  0.9912  0.8408  0.8408  0.6479
  0.6479  0.9283  0.9283  0.7592  0.7592  0.8691  0.6970  0.6970  0.6907  0.7808

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.27560885
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275813.79055836
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31481323
  PAW double counting   =     21597.68209042   -21647.45307817
  entropy T*S    EENTRO =        -0.01590213
  eigenvalues    EBANDS =     -2969.15490135
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.07206820 eV

  energy without entropy =     -473.05616607  energy(sigma->0) =     -473.06411714


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




--------------------------------------- Iteration      1( 247)  ---------------------------------------


    POTLOK:  cpu time      1.1369: real time      1.1440
    SETDIJ:  cpu time      0.0087: real time      0.0088
     EDDAV:  cpu time     87.7468: real time     88.5745
       DOS:  cpu time      0.0049: real time      0.0049
    CHARGE:  cpu time      4.4311: real time      4.4671
    MIXING:  cpu time      0.1638: real time      0.1648
    --------------------------------------------
      LOOP:  cpu time     93.4923: real time     94.3641

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) : 0.2663668E-04  (-0.5687720E-07)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0190041 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.012884      0.000000     -1.917189 electrons x Angstroem
 Tr[quadrupol]     -2492.136642

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.186008 eV
 added-field ion interaction         37.390629 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14331E-02    rms(broyden)= 0.14331E-02
  rms(prec ) = 0.19035E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8832
 24.2061  5.2129  3.5377  2.5382  2.5382  2.2912  2.2912  2.2988  1.8309  1.8309
  1.9355  1.9355  1.9219  0.0104  1.7168  0.1180  1.4125  0.2777  0.2777  0.9620
  0.9620  1.2375  1.2375  0.4003  1.1672  0.6209  0.6209  0.8695  0.8695  1.0527
  1.0527  0.8739  0.8739  0.5970  0.7601  0.7601  0.7143  0.8653  0.8653  0.7711
  0.8958

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.25812046
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275813.83227077
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31485623
  PAW double counting   =     21597.67937300   -21647.45036035
  entropy T*S    EENTRO =        -0.01590302
  eigenvalues    EBANDS =     -2969.09571641
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.07204156 eV

  energy without entropy =     -473.05613854  energy(sigma->0) =     -473.06409005


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




--------------------------------------- Iteration      1( 248)  ---------------------------------------


    POTLOK:  cpu time      1.1405: real time      1.1473
    SETDIJ:  cpu time      0.0157: real time      0.0158
     EDDAV:  cpu time     87.7864: real time     88.6140
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      4.4344: real time      4.4677
    MIXING:  cpu time      0.1747: real time      0.1760
    --------------------------------------------
      LOOP:  cpu time     93.5527: real time     94.4219

 eigenvalue-minimisations  :  2144
 total energy-change (2. order) : 0.2703497E-04  (-0.4382163E-07)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0189492 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.012413      0.000000     -1.916297 electrons x Angstroem
 Tr[quadrupol]     -2492.154163

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185835 eV
 added-field ion interaction         37.373231 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11163E-02    rms(broyden)= 0.11163E-02
  rms(prec ) = 0.14776E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9126
 24.4034  6.4822  3.6392  2.6623  2.4400  2.4400  2.4044  2.2994  2.0913  2.0913
  1.7498  1.7498  1.7914  1.7914  0.0105  0.1181  1.4438  1.4438  0.2659  0.2959
  1.0027  1.0027  0.4275  1.0666  1.0666  1.1148  1.1148  0.8628  0.8628  0.6334
  0.6334  0.8825  0.8825  0.5984  0.9825  0.8504  0.8504  0.7423  0.7423  0.8616
  0.8174  0.7155

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.24089533
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275813.87143232
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31493717
  PAW double counting   =     21597.67046046   -21647.44145990
  entropy T*S    EENTRO =        -0.01592515
  eigenvalues    EBANDS =     -2969.03934941
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.07201453 eV

  energy without entropy =     -473.05608938  energy(sigma->0) =     -473.06405195


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




--------------------------------------- Iteration      1( 249)  ---------------------------------------


    POTLOK:  cpu time      1.1397: real time      1.1473
    SETDIJ:  cpu time      0.0166: real time      0.0167
     EDDAV:  cpu time     86.1958: real time     86.9809
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      4.4595: real time      4.4921
    MIXING:  cpu time      0.1705: real time      0.1721
    --------------------------------------------
      LOOP:  cpu time     91.9853: real time     92.8122

 eigenvalue-minimisations  :  2080
 total energy-change (2. order) : 0.2741309E-04  (-0.2781216E-07)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0188901 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.011956      0.000000     -1.915432 electrons x Angstroem
 Tr[quadrupol]     -2492.168655

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185668 eV
 added-field ion interaction         37.356377 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74433E-03    rms(broyden)= 0.74433E-03
  rms(prec ) = 0.98326E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9466
 24.5577  8.0721  3.6559  2.5765  2.5765  2.4821  2.4821  2.2890  2.1201  2.1201
  1.8671  1.8671  1.8201  1.8201  0.0104  1.5932  0.1313  1.3864  0.2618  0.2980
  0.9260  0.9260  1.2122  1.2122  0.4381  1.1469  0.8570  0.8570  0.6109  0.6109
  0.8777  0.8777  0.9728  0.9728  0.5984  1.0118  0.9831  0.7460  0.7460  0.8474
  0.7901  0.7901  0.7067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.22420923
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275813.91449580
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31499774
  PAW double counting   =     21597.67450194   -21647.44550722
  entropy T*S    EENTRO =        -0.01594886
  eigenvalues    EBANDS =     -2968.97960345
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.07198711 eV

  energy without entropy =     -473.05603825  energy(sigma->0) =     -473.06401268


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




--------------------------------------- Iteration      1( 250)  ---------------------------------------


    POTLOK:  cpu time      1.1391: real time      1.1485
    SETDIJ:  cpu time      0.0070: real time      0.0071
     EDDAV:  cpu time     84.8863: real time     85.6450
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.4187: real time      4.4528
    MIXING:  cpu time      0.1862: real time      0.1873
    --------------------------------------------
      LOOP:  cpu time     90.6381: real time     91.4416

 eigenvalue-minimisations  :  2088
 total energy-change (2. order) : 0.2143921E-04  (-0.1942378E-07)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0188698 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.011598      0.000000     -1.914754 electrons x Angstroem
 Tr[quadrupol]     -2492.179913

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185536 eV
 added-field ion interaction         37.343154 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62092E-03    rms(broyden)= 0.62091E-03
  rms(prec ) = 0.82169E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9672
 24.6977  9.0919  3.7707  2.6495  2.6495  2.4153  2.4153  2.3845  2.2023  2.2023
  1.8561  1.8561  1.8873  1.8873  0.0105  1.6859  0.1350  1.3819  1.3819  0.9450
  0.9450  0.2674  0.2830  0.4271  1.1926  1.1926  1.0194  1.0194  0.8589  0.8589
  0.6165  0.6165  0.8801  0.8801  0.5987  1.0036  0.8934  0.8934  0.7497  0.7497
  0.6718  0.7667  0.8179  0.8470

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.21111769
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275813.94516542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31507147
  PAW double counting   =     21597.68369082   -21647.45470235
  entropy T*S    EENTRO =        -0.01595583
  eigenvalues    EBANDS =     -2968.93588135
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.07196568 eV

  energy without entropy =     -473.05600985  energy(sigma->0) =     -473.06398776


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




--------------------------------------- Iteration      1( 251)  ---------------------------------------


    POTLOK:  cpu time      1.1412: real time      1.1487
    SETDIJ:  cpu time      0.0088: real time      0.0088
     EDDAV:  cpu time     83.7893: real time     84.5735
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.4473: real time      4.4871
    MIXING:  cpu time      0.1760: real time      0.1769
    --------------------------------------------
      LOOP:  cpu time     89.5634: real time     90.3958

 eigenvalue-minimisations  :  2032
 total energy-change (2. order) : 0.1207738E-04  (-0.1268462E-07)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0188496 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.011394      0.000000     -1.914370 electrons x Angstroem
 Tr[quadrupol]     -2492.182634

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185462 eV
 added-field ion interaction         37.335649 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47277E-03    rms(broyden)= 0.47277E-03
  rms(prec ) = 0.63452E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8545
 17.7087  8.7295  3.3732  2.8255  2.8025  2.2818  2.2818  0.0093  2.0627  2.0627
  2.0926  0.1164  2.0082  1.7468  1.7468  0.2768  0.8875  0.8875  1.5535  1.5535
  1.3985  1.3985  0.4697  0.4697  0.7356  0.7356  1.0080  1.0080  1.0052  1.0052
  1.0067  1.0067  0.7926  0.7926  0.7565  0.7565  0.6561  0.7597  0.7200  0.6930

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.20368718
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275813.94734055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31510998
  PAW double counting   =     21597.68945384   -21647.46046490
  entropy T*S    EENTRO =        -0.01596481
  eigenvalues    EBANDS =     -2968.92629364
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.07195360 eV

  energy without entropy =     -473.05598879  energy(sigma->0) =     -473.06397119


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




--------------------------------------- Iteration      1( 252)  ---------------------------------------


    POTLOK:  cpu time      1.1416: real time      1.1489
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time     85.5759: real time     86.3770
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.4287: real time      4.4624
    MIXING:  cpu time      0.1710: real time      0.1721
    --------------------------------------------
      LOOP:  cpu time     91.3291: real time     92.1724

 eigenvalue-minimisations  :  2104
 total energy-change (2. order) : 0.6592221E-05  (-0.5619334E-08)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0188304 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.011278      0.000000     -1.914149 electrons x Angstroem
 Tr[quadrupol]     -2492.188674

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185419 eV
 added-field ion interaction         37.331351 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35081E-03    rms(broyden)= 0.35081E-03
  rms(prec ) = 0.47409E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8645
 17.6980  8.8310  3.3883  2.8187  2.8187  2.5657  2.3906  2.0824  2.0824  2.0800
  2.0800  1.7840  1.7840  1.8741  0.0082  0.1198  1.4040  1.4040  1.4228  1.4228
  0.2775  0.8834  0.8834  0.4308  0.4308  0.9974  0.9974  0.7417  0.7417  1.0659
  1.0659  0.9556  0.9556  0.7140  0.7140  0.6504  0.6783  0.7916  0.7916  0.8097
  0.8097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.19943178
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275813.95937402
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31512457
  PAW double counting   =     21597.68908748   -21647.46010172
  entropy T*S    EENTRO =        -0.01597282
  eigenvalues    EBANDS =     -2968.91000157
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.07194701 eV

  energy without entropy =     -473.05597419  energy(sigma->0) =     -473.06396060


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




--------------------------------------- Iteration      1( 253)  ---------------------------------------


    POTLOK:  cpu time      1.1476: real time      1.1554
    SETDIJ:  cpu time      0.0098: real time      0.0098
     EDDAV:  cpu time     84.0990: real time     84.8917
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.4272: real time      4.4617
    MIXING:  cpu time      0.1755: real time      0.1765
    --------------------------------------------
      LOOP:  cpu time     89.8598: real time     90.6959

 eigenvalue-minimisations  :  2008
 total energy-change (2. order) : 0.3549609E-05  (-0.3337928E-08)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0188240 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.011212      0.000000     -1.914024 electrons x Angstroem
 Tr[quadrupol]     -2492.190652

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185395 eV
 added-field ion interaction         37.328908 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31718E-03    rms(broyden)= 0.31718E-03
  rms(prec ) = 0.42404E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9098
 19.1241  9.2432  3.3253  3.1895  3.1895  2.6910  2.3012  2.2060  2.2060  2.0510
  2.0510  1.8058  1.8058  1.9098  0.0081  0.1283  1.4450  1.4450  1.4163  1.4163
  0.2760  0.8670  0.8670  1.0944  1.0944  0.4552  0.4552  0.9955  0.9955  0.7389
  0.7389  0.9574  0.9574  0.5894  0.7773  0.7773  0.8215  0.8215  0.6410  0.8055
  0.8055  0.7215

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.19701332
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275813.95403409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31513003
  PAW double counting   =     21597.68997108   -21647.46099167
  entropy T*S    EENTRO =        -0.01597550
  eigenvalues    EBANDS =     -2968.91291593
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.07194346 eV

  energy without entropy =     -473.05596796  energy(sigma->0) =     -473.06395571


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




--------------------------------------- Iteration      1( 254)  ---------------------------------------


    POTLOK:  cpu time      1.1535: real time      1.1609
    SETDIJ:  cpu time      0.0075: real time      0.0076
     EDDAV:  cpu time     82.3418: real time     83.0875
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.4293: real time      4.4686
    MIXING:  cpu time      0.1804: real time      0.1817
    --------------------------------------------
      LOOP:  cpu time     88.1133: real time     88.9072

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) : 0.1719214E-05  (-0.1928110E-08)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0188116 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.011183      0.000000     -1.913970 electrons x Angstroem
 Tr[quadrupol]     -2492.189091

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185384 eV
 added-field ion interaction         37.327858 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24613E-03    rms(broyden)= 0.24613E-03
  rms(prec ) = 0.32905E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9277
 19.3498  9.3609  4.2050  3.4543  2.9503  2.6458  2.2649  2.2649  2.0953  2.0953
  2.1740  0.0080  1.9049  1.7809  1.7809  0.1133  0.2756  1.3041  1.3041  0.8789
  0.8789  1.4225  1.4225  1.4536  0.4405  0.4405  1.3034  0.7530  0.7530  1.0027
  1.0027  0.7596  0.7596  0.9631  0.9631  0.9556  0.9556  0.6634  0.6634  0.7545
  0.7545  0.8076  0.8076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.19597327
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275813.93948695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31513769
  PAW double counting   =     21597.69214310   -21647.46316610
  entropy T*S    EENTRO =        -0.01598027
  eigenvalues    EBANDS =     -2968.92642177
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.07194174 eV

  energy without entropy =     -473.05596146  energy(sigma->0) =     -473.06395160


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




--------------------------------------- Iteration      1( 255)  ---------------------------------------


    POTLOK:  cpu time      1.1479: real time      1.1583
    SETDIJ:  cpu time      0.0087: real time      0.0088
     EDDAV:  cpu time     89.6584: real time     90.4647
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.4279: real time      4.4639
    MIXING:  cpu time      0.1875: real time      0.1886
    --------------------------------------------
      LOOP:  cpu time     95.4312: real time     96.2850

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) : 0.4345678E-05  (-0.1853281E-08)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0187904 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.011113      0.000000     -1.913838 electrons x Angstroem
 Tr[quadrupol]     -2492.192567

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185359 eV
 added-field ion interaction         37.325275 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12087E-03    rms(broyden)= 0.12087E-03
  rms(prec ) = 0.16350E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9552
 19.7175  9.4764  5.2455  3.4470  2.9749  2.7701  2.3865  2.2689  2.2689  2.0445
  2.0445  1.9186  1.7768  1.7768  0.0081  0.1167  1.3327  1.3327  1.4194  1.4194
  1.4741  1.4741  0.2733  0.8798  0.8798  1.2271  0.4441  0.4441  0.9930  0.9930
  0.7526  0.7526  0.9612  0.9612  0.7511  0.7511  0.9135  0.9135  0.7256  0.7256
  0.6654  0.7099  0.8082  0.8082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.19341621
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275813.93853826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31515191
  PAW double counting   =     21597.69454334   -21647.46556387
  entropy T*S    EENTRO =        -0.01598796
  eigenvalues    EBANDS =     -2968.92481805
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.07193739 eV

  energy without entropy =     -473.05594943  energy(sigma->0) =     -473.06394341


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




--------------------------------------- Iteration      1( 256)  ---------------------------------------


    POTLOK:  cpu time      1.1479: real time      1.1552
    SETDIJ:  cpu time      0.0088: real time      0.0089
     EDDAV:  cpu time     82.6320: real time     83.3890
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.4369: real time      4.4721
    MIXING:  cpu time      0.1742: real time      0.1751
    --------------------------------------------
      LOOP:  cpu time     88.4005: real time     89.2010

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) : 0.3251102E-05  (-0.1420649E-08)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0187705 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.011062      0.000000     -1.913741 electrons x Angstroem
 Tr[quadrupol]     -2492.195187

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185340 eV
 added-field ion interaction         37.323388 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13943E-04    rms(broyden)= 0.13935E-04
  rms(prec ) = 0.23272E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7752
 10.9951  7.0775  6.5770  2.8769  2.8292  2.4050  2.3517  2.3517  2.2327  0.0096
  1.9926  1.8752  1.8752  0.1512  1.6887  1.6241  1.5537  1.5537  1.3953  1.3953
  0.3594  0.3594  1.3414  0.4750  0.9035  0.9035  0.9591  0.9591  0.9961  0.9961
  0.9993  0.8807  0.8807  0.6349  0.6349  0.8416  0.8416  0.8117  0.7097  0.7097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.19154802
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275813.93537710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31515522
  PAW double counting   =     21597.69533085   -21647.46634893
  entropy T*S    EENTRO =        -0.01599544
  eigenvalues    EBANDS =     -2968.92610606
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.07193414 eV

  energy without entropy =     -473.05593870  energy(sigma->0) =     -473.06393642


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




--------------------------------------- Iteration      1( 257)  ---------------------------------------


    POTLOK:  cpu time      1.1438: real time      1.1558
    SETDIJ:  cpu time      0.0073: real time      0.0073
     EDDAV:  cpu time     84.4892: real time     85.2509
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time     85.6416: real time     86.4154

 eigenvalue-minimisations  :  2040
 total energy-change (2. order) : 0.9752184E-06  (-0.8278297E-09)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0187705 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.011047      0.000000     -1.913712 electrons x Angstroem
 Tr[quadrupol]     -2492.196054

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185334 eV
 added-field ion interaction         37.322815 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.19098011
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275813.93024464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31515389
  PAW double counting   =     21597.69580251   -21647.46682129
  entropy T*S    EENTRO =        -0.01600066
  eigenvalues    EBANDS =     -2968.93066239
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.07193317 eV

  energy without entropy =     -473.05593250  energy(sigma->0) =     -473.06393283


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




 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 -63.0102       2 -61.5151       3 -62.7932       4 -58.7996       5 -58.4732
       6 -57.4722       7 -59.8153       8 -57.7611       9 -56.6089      10 -59.4786
      11 -58.1270      12 -57.2006      13 -60.4924      14 -62.1074      15 -56.5284
      16 -61.1728      17 -60.1539      18 -60.8225      19 -63.0895      20 -56.5508
      21 -59.1382      22 -56.4039      23 -61.8401      24 -63.2702      25 -43.8207
      26 -44.8215      27 -44.4980      28 -43.1448      29 -44.1606      30 -43.4832
      31 -45.8376      32 -42.8058      33 -41.4651      34 -42.4749      35 -47.1819
      36 -40.1360      37 -45.1902      38 -45.5234      39 -46.9214      40 -41.7766
      41 -40.6926      42 -47.4133      43 -42.1337      44 -41.1747      45 -40.3055
      46 -40.3647      47 -47.3009      48 -46.0490      49 -76.2503      50 -75.7009
      51 -75.4223      52 -76.4837      53 -74.7507      54 -72.7199      55 -74.0743
      56 -70.1526      57 -70.1135      58 -70.2259      59 -70.0062      60 -71.0584
      61 -70.7841      62 -71.7079      63 -71.3447      64 -72.3818      65 -72.0553
      66 -73.0605      67 -76.5906      68 -73.7356      69 -73.3972      70 -74.4056
      71 -75.0964      72 -76.7399
 
 
 
 E-fermi :  -4.6637     XC(G=0):  -2.8681     alpha+bet : -1.6951

 Fermi energy:        -4.6637080407

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.9178      2.00000
      2     -25.8015      2.00000
      3     -25.6504      2.00000
      4     -25.3775      2.00000
      5     -24.8456      2.00000
      6     -24.5616      2.00000
      7     -24.2363      2.00000
      8     -23.8900      2.00000
      9     -23.5454      2.00000
     10     -23.2138      2.00000
     11     -22.8751      2.00000
     12     -22.5366      2.00000
     13     -22.2001      2.00000
     14     -21.8597      2.00000
     15     -21.5210      2.00000
     16     -21.1939      2.00000
     17     -20.8489      2.00000
     18     -20.4838      2.00000
     19     -20.1911      2.00000
     20     -19.9172      2.00000
     21     -19.3542      2.00000
     22     -19.2592      2.00000
     23     -19.1882      2.00000
     24     -19.0961      2.00000
     25     -17.6383      2.00000
     26     -17.5318      2.00000
     27     -17.4008      2.00000
     28     -17.1603      2.00000
     29     -16.5415      2.00000
     30     -16.3159      2.00000
     31     -16.0017      2.00000
     32     -15.6649      2.00000
     33     -15.3001      2.00000
     34     -14.9773      2.00000
     35     -14.6402      2.00000
     36     -14.3009      2.00000
     37     -13.9629      2.00000
     38     -13.6243      2.00000
     39     -13.2858      2.00000
     40     -12.9559      2.00000
     41     -12.6123      2.00000
     42     -12.3296      2.00000
     43     -12.2581      2.00000
     44     -12.2511      2.00000
     45     -12.1111      2.00000
     46     -12.0108      2.00000
     47     -11.9481      2.00000
     48     -11.9152      2.00000
     49     -11.8082      2.00000
     50     -11.7378      2.00000
     51     -11.6844      2.00000
     52     -11.6616      2.00000
     53     -11.6319      2.00000
     54     -11.5595      2.00000
     55     -11.2747      2.00000
     56     -11.2467      2.00000
     57     -11.1509      2.00000
     58     -11.1342      2.00000
     59     -10.8751      2.00000
     60     -10.8499      2.00000
     61     -10.8193      2.00000
     62     -10.7829      2.00000
     63     -10.7694      2.00000
     64     -10.6117      2.00000
     65     -10.5476      2.00000
     66     -10.5178      2.00000
     67     -10.4753      2.00000
     68     -10.2075      2.00000
     69     -10.1986      2.00000
     70     -10.1462      2.00000
     71      -9.8562      2.00000
     72      -9.8528      2.00000
     73      -9.8006      2.00000
     74      -9.5240      2.00000
     75      -9.5115      2.00000
     76      -9.4596      2.00000
     77      -9.1866      2.00000
     78      -9.1762      2.00000
     79      -9.1255      2.00000
     80      -8.8499      2.00000
     81      -8.8387      2.00000
     82      -8.7873      2.00000
     83      -8.5103      2.00000
     84      -8.5005      2.00000
     85      -8.4489      2.00000
     86      -8.1679      2.00000
     87      -8.1631      2.00000
     88      -8.1114      2.00000
     89      -7.8371      2.00000
     90      -7.8235      2.00000
     91      -7.7725      2.00000
     92      -7.5164      2.00000
     93      -7.4865      2.00000
     94      -7.4355      2.00000
     95      -7.1548      2.00000
     96      -7.1420      2.00000
     97      -7.0999      2.00000
     98      -6.8096      2.00000
     99      -6.7868      2.00000
    100      -6.7516      2.00000
    101      -6.5242      2.00000
    102      -6.4576      2.00000
    103      -6.4042      2.00000
    104      -6.2496      2.00000
    105      -6.1567      2.00000
    106      -6.1010      2.00000
    107      -5.8405      2.00000
    108      -5.8109      2.00000
    109      -5.5159      2.00000
    110      -5.3411      2.00000
    111      -5.2902      2.00000
    112      -5.2688      2.00000
    113      -5.1585      2.00000
    114      -5.1268      2.00000
    115      -4.9127      2.00000
    116      -4.8515      2.00000
    117      -4.8047      2.00000
    118      -4.7905      2.00000
    119      -4.6951      1.97347
    120      -4.6830      1.82757
    121      -4.6778      1.68157
    122      -4.5078      0.00000
    123      -4.1334      0.00000
    124      -3.9647      0.00000
    125      -3.7309      0.00000
    126      -3.6577      0.00000
    127      -3.5358      0.00000
    128      -3.5218      0.00000
    129      -3.2449      0.00000
    130      -3.1978      0.00000
    131      -3.0924      0.00000
    132      -2.9725      0.00000
    133      -2.8759      0.00000
    134      -2.6873      0.00000
    135      -2.6570      0.00000
    136      -2.5395      0.00000
    137      -2.4661      0.00000
    138      -2.3201      0.00000
    139      -2.2609      0.00000
    140      -2.1273      0.00000
    141      -2.0064      0.00000
    142      -1.9036      0.00000
    143      -1.8145      0.00000
    144      -1.6646      0.00000
    145      -1.6417      0.00000
    146      -1.5356      0.00000
    147      -1.4763      0.00000
    148      -1.3687      0.00000
    149      -1.3105      0.00000
    150      -1.3015      0.00000
    151      -1.2113      0.00000
    152      -1.0446      0.00000
    153      -0.9735      0.00000
    154      -0.9724      0.00000
    155      -0.8799      0.00000
    156      -0.7650      0.00000
    157      -0.6380      0.00000
    158      -0.5599      0.00000
    159      -0.5329      0.00000
    160      -0.5051      0.00000

 k-point     2 :       0.2000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -25.9173      2.00000
      2     -25.8023      2.00000
      3     -25.6501      2.00000
      4     -25.3775      2.00000
      5     -24.8456      2.00000
      6     -24.5616      2.00000
      7     -24.2363      2.00000
      8     -23.8900      2.00000
      9     -23.5454      2.00000
     10     -23.2138      2.00000
     11     -22.8751      2.00000
     12     -22.5366      2.00000
     13     -22.2001      2.00000
     14     -21.8597      2.00000
     15     -21.5210      2.00000
     16     -21.1939      2.00000
     17     -20.8489      2.00000
     18     -20.4838      2.00000
     19     -20.1911      2.00000
     20     -19.9172      2.00000
     21     -19.3539      2.00000
     22     -19.2599      2.00000
     23     -19.1883      2.00000
     24     -19.0957      2.00000
     25     -17.6383      2.00000
     26     -17.5320      2.00000
     27     -17.4006      2.00000
     28     -17.1603      2.00000
     29     -16.5417      2.00000
     30     -16.3159      2.00000
     31     -16.0016      2.00000
     32     -15.6648      2.00000
     33     -15.3001      2.00000
     34     -14.9773      2.00000
     35     -14.6402      2.00000
     36     -14.3008      2.00000
     37     -13.9629      2.00000
     38     -13.6243      2.00000
     39     -13.2858      2.00000
     40     -12.9559      2.00000
     41     -12.6122      2.00000
     42     -12.3315      2.00000
     43     -12.2558      2.00000
     44     -12.2467      2.00000
     45     -12.0996      2.00000
     46     -12.0118      2.00000
     47     -11.9482      2.00000
     48     -11.9279      2.00000
     49     -11.7960      2.00000
     50     -11.7860      2.00000
     51     -11.6841      2.00000
     52     -11.6616      2.00000
     53     -11.5920      2.00000
     54     -11.5636      2.00000
     55     -11.2774      2.00000
     56     -11.2466      2.00000
     57     -11.1504      2.00000
     58     -11.1342      2.00000
     59     -10.8733      2.00000
     60     -10.8494      2.00000
     61     -10.8195      2.00000
     62     -10.7854      2.00000
     63     -10.7692      2.00000
     64     -10.6115      2.00000
     65     -10.5456      2.00000
     66     -10.5201      2.00000
     67     -10.4757      2.00000
     68     -10.2054      2.00000
     69     -10.1971      2.00000
     70     -10.1489      2.00000
     71      -9.8547      2.00000
     72      -9.8528      2.00000
     73      -9.8023      2.00000
     74      -9.5224      2.00000
     75      -9.5116      2.00000
     76      -9.4613      2.00000
     77      -9.1848      2.00000
     78      -9.1762      2.00000
     79      -9.1273      2.00000
     80      -8.8482      2.00000
     81      -8.8386      2.00000
     82      -8.7891      2.00000
     83      -8.5086      2.00000
     84      -8.5004      2.00000
     85      -8.4506      2.00000
     86      -8.1660      2.00000
     87      -8.1630      2.00000
     88      -8.1134      2.00000
     89      -7.8354      2.00000
     90      -7.8235      2.00000
     91      -7.7743      2.00000
     92      -7.5152      2.00000
     93      -7.4865      2.00000
     94      -7.4368      2.00000
     95      -7.1545      2.00000
     96      -7.1392      2.00000
     97      -7.1026      2.00000
     98      -6.8094      2.00000
     99      -6.7840      2.00000
    100      -6.7546      2.00000
    101      -6.5232      2.00000
    102      -6.4586      2.00000
    103      -6.4054      2.00000
    104      -6.2496      2.00000
    105      -6.1558      2.00000
    106      -6.1000      2.00000
    107      -5.8398      2.00000
    108      -5.8106      2.00000
    109      -5.5203      2.00000
    110      -5.3376      2.00000
    111      -5.3044      2.00000
    112      -5.2517      2.00000
    113      -5.1569      2.00000
    114      -5.1459      2.00000
    115      -4.8852      2.00000
    116      -4.8508      2.00000
    117      -4.8056      2.00000
    118      -4.7907      2.00000
    119      -4.7277      1.99999
    120      -4.7071      1.99783
    121      -4.6851      1.87010
    122      -4.4384      0.00000
    123      -4.1528      0.00000
    124      -3.9543      0.00000
    125      -3.7585      0.00000
    126      -3.6850      0.00000
    127      -3.5079      0.00000
    128      -3.4692      0.00000
    129      -3.2140      0.00000
    130      -3.1984      0.00000
    131      -3.1683      0.00000
    132      -2.9931      0.00000
    133      -2.8605      0.00000
    134      -2.6827      0.00000
    135      -2.6573      0.00000
    136      -2.5329      0.00000
    137      -2.3599      0.00000
    138      -2.3197      0.00000
    139      -2.2384      0.00000
    140      -2.1285      0.00000
    141      -2.0456      0.00000
    142      -2.0052      0.00000
    143      -1.9340      0.00000
    144      -1.8893      0.00000
    145      -1.6648      0.00000
    146      -1.6589      0.00000
    147      -1.5416      0.00000
    148      -1.4656      0.00000
    149      -1.3103      0.00000
    150      -1.2106      0.00000
    151      -1.1438      0.00000
    152      -0.9734      0.00000
    153      -0.9669      0.00000
    154      -0.8702      0.00000
    155      -0.7258      0.00000
    156      -0.6380      0.00000
    157      -0.5800      0.00000
    158      -0.5519      0.00000
    159      -0.5239      0.00000
    160      -0.3825      0.00000

 k-point     3 :       0.4000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -25.9165      2.00000
      2     -25.8036      2.00000
      3     -25.6497      2.00000
      4     -25.3774      2.00000
      5     -24.8456      2.00000
      6     -24.5617      2.00000
      7     -24.2363      2.00000
      8     -23.8900      2.00000
      9     -23.5455      2.00000
     10     -23.2138      2.00000
     11     -22.8751      2.00000
     12     -22.5366      2.00000
     13     -22.2001      2.00000
     14     -21.8597      2.00000
     15     -21.5210      2.00000
     16     -21.1939      2.00000
     17     -20.8489      2.00000
     18     -20.4838      2.00000
     19     -20.1912      2.00000
     20     -19.9171      2.00000
     21     -19.3532      2.00000
     22     -19.2611      2.00000
     23     -19.1884      2.00000
     24     -19.0952      2.00000
     25     -17.6384      2.00000
     26     -17.5322      2.00000
     27     -17.4003      2.00000
     28     -17.1603      2.00000
     29     -16.5418      2.00000
     30     -16.3159      2.00000
     31     -16.0016      2.00000
     32     -15.6648      2.00000
     33     -15.3001      2.00000
     34     -14.9772      2.00000
     35     -14.6402      2.00000
     36     -14.3008      2.00000
     37     -13.9628      2.00000
     38     -13.6242      2.00000
     39     -13.2857      2.00000
     40     -12.9558      2.00000
     41     -12.6122      2.00000
     42     -12.3336      2.00000
     43     -12.2548      2.00000
     44     -12.2375      2.00000
     45     -12.0769      2.00000
     46     -12.0142      2.00000
     47     -11.9493      2.00000
     48     -11.9434      2.00000
     49     -11.8443      2.00000
     50     -11.7788      2.00000
     51     -11.6847      2.00000
     52     -11.6616      2.00000
     53     -11.5703      2.00000
     54     -11.5510      2.00000
     55     -11.2825      2.00000
     56     -11.2465      2.00000
     57     -11.1497      2.00000
     58     -11.1341      2.00000
     59     -10.8701      2.00000
     60     -10.8485      2.00000
     61     -10.8198      2.00000
     62     -10.7895      2.00000
     63     -10.7689      2.00000
     64     -10.6112      2.00000
     65     -10.5425      2.00000
     66     -10.5237      2.00000
     67     -10.4764      2.00000
     68     -10.2015      2.00000
     69     -10.1947      2.00000
     70     -10.1539      2.00000
     71      -9.8528      2.00000
     72      -9.8519      2.00000
     73      -9.8053      2.00000
     74      -9.5195      2.00000
     75      -9.5118      2.00000
     76      -9.4643      2.00000
     77      -9.1818      2.00000
     78      -9.1761      2.00000
     79      -9.1304      2.00000
     80      -8.8453      2.00000
     81      -8.8383      2.00000
     82      -8.7922      2.00000
     83      -8.5057      2.00000
     84      -8.5004      2.00000
     85      -8.4537      2.00000
     86      -8.1629      2.00000
     87      -8.1627      2.00000
     88      -8.1168      2.00000
     89      -7.8326      2.00000
     90      -7.8235      2.00000
     91      -7.7773      2.00000
     92      -7.5131      2.00000
     93      -7.4865      2.00000
     94      -7.4389      2.00000
     95      -7.1540      2.00000
     96      -7.1335      2.00000
     97      -7.1080      2.00000
     98      -6.8092      2.00000
     99      -6.7777      2.00000
    100      -6.7610      2.00000
    101      -6.5216      2.00000
    102      -6.4602      2.00000
    103      -6.4073      2.00000
    104      -6.2496      2.00000
    105      -6.1542      2.00000
    106      -6.0983      2.00000
    107      -5.8386      2.00000
    108      -5.8102      2.00000
    109      -5.5271      2.00000
    110      -5.3309      2.00000
    111      -5.3169      2.00000
    112      -5.2343      2.00000
    113      -5.1730      2.00000
    114      -5.1547      2.00000
    115      -4.8498      2.00000
    116      -4.8365      2.00000
    117      -4.8071      2.00000
    118      -4.7909      2.00000
    119      -4.7829      2.00000
    120      -4.7353      2.00000
    121      -4.6885      1.92024
    122      -4.3352      0.00000
    123      -4.1641      0.00000
    124      -3.9341      0.00000
    125      -3.8601      0.00000
    126      -3.7265      0.00000
    127      -3.4917      0.00000
    128      -3.3686      0.00000
    129      -3.3125      0.00000
    130      -3.1995      0.00000
    131      -3.0515      0.00000
    132      -2.9206      0.00000
    133      -2.7729      0.00000
    134      -2.6635      0.00000
    135      -2.6578      0.00000
    136      -2.5783      0.00000
    137      -2.5366      0.00000
    138      -2.3910      0.00000
    139      -2.3190      0.00000
    140      -2.2113      0.00000
    141      -2.1534      0.00000
    142      -2.0033      0.00000
    143      -1.9710      0.00000
    144      -1.8725      0.00000
    145      -1.7749      0.00000
    146      -1.6652      0.00000
    147      -1.5389      0.00000
    148      -1.4913      0.00000
    149      -1.3099      0.00000
    150      -1.2307      0.00000
    151      -1.2040      0.00000
    152      -0.9733      0.00000
    153      -0.8986      0.00000
    154      -0.8580      0.00000
    155      -0.6972      0.00000
    156      -0.6381      0.00000
    157      -0.5434      0.00000
    158      -0.5099      0.00000
    159      -0.2994      0.00000
    160      -0.2902      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.9106      2.00000
      2     -25.8025      2.00000
      3     -25.6486      2.00000
      4     -25.3771      2.00000
      5     -24.8432      2.00000
      6     -24.5601      2.00000
      7     -24.2346      2.00000
      8     -23.8883      2.00000
      9     -23.5437      2.00000
     10     -23.2121      2.00000
     11     -22.8734      2.00000
     12     -22.5349      2.00000
     13     -22.1984      2.00000
     14     -21.8580      2.00000
     15     -21.5193      2.00000
     16     -21.1923      2.00000
     17     -20.8473      2.00000
     18     -20.4820      2.00000
     19     -20.1894      2.00000
     20     -19.9161      2.00000
     21     -19.3499      2.00000
     22     -19.2545      2.00000
     23     -19.1916      2.00000
     24     -19.0981      2.00000
     25     -17.6352      2.00000
     26     -17.5266      2.00000
     27     -17.3979      2.00000
     28     -17.1585      2.00000
     29     -16.5395      2.00000
     30     -16.3144      2.00000
     31     -16.0000      2.00000
     32     -15.6634      2.00000
     33     -15.2985      2.00000
     34     -14.9758      2.00000
     35     -14.6387      2.00000
     36     -14.2994      2.00000
     37     -13.9614      2.00000
     38     -13.6228      2.00000
     39     -13.2843      2.00000
     40     -12.9544      2.00000
     41     -12.6108      2.00000
     42     -12.3539      2.00000
     43     -12.2727      2.00000
     44     -12.2522      2.00000
     45     -12.1685      2.00000
     46     -12.0378      2.00000
     47     -11.9495      2.00000
     48     -11.9403      2.00000
     49     -11.8629      2.00000
     50     -11.7701      2.00000
     51     -11.7204      2.00000
     52     -11.6607      2.00000
     53     -11.5648      2.00000
     54     -11.5405      2.00000
     55     -11.2828      2.00000
     56     -11.2695      2.00000
     57     -11.1570      2.00000
     58     -11.1333      2.00000
     59     -10.8818      2.00000
     60     -10.8612      2.00000
     61     -10.8202      2.00000
     62     -10.8158      2.00000
     63     -10.7692      2.00000
     64     -10.6105      2.00000
     65     -10.5465      2.00000
     66     -10.5279      2.00000
     67     -10.4980      2.00000
     68     -10.2112      2.00000
     69     -10.1972      2.00000
     70     -10.1684      2.00000
     71      -9.8608      2.00000
     72      -9.8565      2.00000
     73      -9.8263      2.00000
     74      -9.5273      2.00000
     75      -9.5161      2.00000
     76      -9.4857      2.00000
     77      -9.1897      2.00000
     78      -9.1796      2.00000
     79      -9.1503      2.00000
     80      -8.8532      2.00000
     81      -8.8419      2.00000
     82      -8.8126      2.00000
     83      -8.5136      2.00000
     84      -8.5041      2.00000
     85      -8.4742      2.00000
     86      -8.1719      2.00000
     87      -8.1665      2.00000
     88      -8.1360      2.00000
     89      -7.8403      2.00000
     90      -7.8271      2.00000
     91      -7.7983      2.00000
     92      -7.5186      2.00000
     93      -7.4903      2.00000
     94      -7.4616      2.00000
     95      -7.1577      2.00000
     96      -7.1498      2.00000
     97      -7.1199      2.00000
     98      -6.8125      2.00000
     99      -6.8024      2.00000
    100      -6.7668      2.00000
    101      -6.5247      2.00000
    102      -6.4640      2.00000
    103      -6.4348      2.00000
    104      -6.2501      2.00000
    105      -6.1594      2.00000
    106      -6.1223      2.00000
    107      -5.8393      2.00000
    108      -5.8287      2.00000
    109      -5.5348      2.00000
    110      -5.3750      2.00000
    111      -5.3415      2.00000
    112      -5.2650      2.00000
    113      -5.1890      2.00000
    114      -5.0635      2.00000
    115      -4.8880      2.00000
    116      -4.8403      2.00000
    117      -4.7969      2.00000
    118      -4.7832      2.00000
    119      -4.7047      1.99626
    120      -4.6790      1.71964
    121      -4.6517      0.39622
    122      -4.4039      0.00000
    123      -4.1502      0.00000
    124      -3.9562      0.00000
    125      -3.8345      0.00000
    126      -3.7409      0.00000
    127      -3.6016      0.00000
    128      -3.4281      0.00000
    129      -3.3029      0.00000
    130      -2.9799      0.00000
    131      -2.8761      0.00000
    132      -2.8130      0.00000
    133      -2.7419      0.00000
    134      -2.7178      0.00000
    135      -2.5655      0.00000
    136      -2.4068      0.00000
    137      -2.3902      0.00000
    138      -2.2368      0.00000
    139      -2.1614      0.00000
    140      -2.0912      0.00000
    141      -1.9719      0.00000
    142      -1.8651      0.00000
    143      -1.7468      0.00000
    144      -1.5991      0.00000
    145      -1.5103      0.00000
    146      -1.4170      0.00000
    147      -1.3857      0.00000
    148      -1.2270      0.00000
    149      -1.1703      0.00000
    150      -1.1052      0.00000
    151      -1.0676      0.00000
    152      -1.0435      0.00000
    153      -0.8380      0.00000
    154      -0.8062      0.00000
    155      -0.7370      0.00000
    156      -0.7276      0.00000
    157      -0.5863      0.00000
    158      -0.4971      0.00000
    159      -0.4101      0.00000
    160      -0.3837      0.00000

 k-point     5 :       0.2000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -25.9103      2.00000
      2     -25.8030      2.00000
      3     -25.6484      2.00000
      4     -25.3771      2.00000
      5     -24.8432      2.00000
      6     -24.5601      2.00000
      7     -24.2346      2.00000
      8     -23.8883      2.00000
      9     -23.5437      2.00000
     10     -23.2121      2.00000
     11     -22.8734      2.00000
     12     -22.5349      2.00000
     13     -22.1984      2.00000
     14     -21.8580      2.00000
     15     -21.5193      2.00000
     16     -21.1923      2.00000
     17     -20.8473      2.00000
     18     -20.4820      2.00000
     19     -20.1894      2.00000
     20     -19.9161      2.00000
     21     -19.3497      2.00000
     22     -19.2549      2.00000
     23     -19.1919      2.00000
     24     -19.0978      2.00000
     25     -17.6353      2.00000
     26     -17.5271      2.00000
     27     -17.3974      2.00000
     28     -17.1585      2.00000
     29     -16.5396      2.00000
     30     -16.3144      2.00000
     31     -16.0000      2.00000
     32     -15.6634      2.00000
     33     -15.2986      2.00000
     34     -14.9758      2.00000
     35     -14.6387      2.00000
     36     -14.2994      2.00000
     37     -13.9614      2.00000
     38     -13.6228      2.00000
     39     -13.2843      2.00000
     40     -12.9544      2.00000
     41     -12.6108      2.00000
     42     -12.3462      2.00000
     43     -12.2679      2.00000
     44     -12.2519      2.00000
     45     -12.1616      2.00000
     46     -12.0526      2.00000
     47     -11.9704      2.00000
     48     -11.9462      2.00000
     49     -11.8563      2.00000
     50     -11.7524      2.00000
     51     -11.7108      2.00000
     52     -11.6606      2.00000
     53     -11.5791      2.00000
     54     -11.5430      2.00000
     55     -11.2857      2.00000
     56     -11.2620      2.00000
     57     -11.1551      2.00000
     58     -11.1332      2.00000
     59     -10.8793      2.00000
     60     -10.8649      2.00000
     61     -10.8196      2.00000
     62     -10.8160      2.00000
     63     -10.7692      2.00000
     64     -10.6104      2.00000
     65     -10.5469      2.00000
     66     -10.5318      2.00000
     67     -10.4930      2.00000
     68     -10.2110      2.00000
     69     -10.2016      2.00000
     70     -10.1656      2.00000
     71      -9.8622      2.00000
     72      -9.8574      2.00000
     73      -9.8237      2.00000
     74      -9.5262      2.00000
     75      -9.5201      2.00000
     76      -9.4827      2.00000
     77      -9.1890      2.00000
     78      -9.1835      2.00000
     79      -9.1472      2.00000
     80      -8.8523      2.00000
     81      -8.8460      2.00000
     82      -8.8095      2.00000
     83      -8.5129      2.00000
     84      -8.5079      2.00000
     85      -8.4712      2.00000
     86      -8.1730      2.00000
     87      -8.1681      2.00000
     88      -8.1334      2.00000
     89      -7.8390      2.00000
     90      -7.8315      2.00000
     91      -7.7952      2.00000
     92      -7.5180      2.00000
     93      -7.4949      2.00000
     94      -7.4577      2.00000
     95      -7.1631      2.00000
     96      -7.1456      2.00000
     97      -7.1187      2.00000
     98      -6.8182      2.00000
     99      -6.7958      2.00000
    100      -6.7675      2.00000
    101      -6.5243      2.00000
    102      -6.4683      2.00000
    103      -6.4302      2.00000
    104      -6.2518      2.00000
    105      -6.1644      2.00000
    106      -6.1166      2.00000
    107      -5.8458      2.00000
    108      -5.8231      2.00000
    109      -5.5309      2.00000
    110      -5.3906      2.00000
    111      -5.3342      2.00000
    112      -5.2587      2.00000
    113      -5.1861      2.00000
    114      -5.0772      2.00000
    115      -4.8788      2.00000
    116      -4.8408      2.00000
    117      -4.7983      2.00000
    118      -4.7837      2.00000
    119      -4.7063      1.99742
    120      -4.6755      1.59675
    121      -4.6471      0.23901
    122      -4.4066      0.00000
    123      -4.1763      0.00000
    124      -3.9980      0.00000
    125      -3.7890      0.00000
    126      -3.7126      0.00000
    127      -3.6222      0.00000
    128      -3.3769      0.00000
    129      -3.2966      0.00000
    130      -2.9935      0.00000
    131      -2.9030      0.00000
    132      -2.8312      0.00000
    133      -2.7534      0.00000
    134      -2.6868      0.00000
    135      -2.5302      0.00000
    136      -2.4292      0.00000
    137      -2.3628      0.00000
    138      -2.1862      0.00000
    139      -2.1282      0.00000
    140      -2.0938      0.00000
    141      -1.9375      0.00000
    142      -1.8546      0.00000
    143      -1.8341      0.00000
    144      -1.7655      0.00000
    145      -1.6834      0.00000
    146      -1.4901      0.00000
    147      -1.4366      0.00000
    148      -1.4117      0.00000
    149      -1.2231      0.00000
    150      -1.1517      0.00000
    151      -1.0793      0.00000
    152      -0.9093      0.00000
    153      -0.8217      0.00000
    154      -0.7530      0.00000
    155      -0.7286      0.00000
    156      -0.5771      0.00000
    157      -0.4813      0.00000
    158      -0.4119      0.00000
    159      -0.3569      0.00000
    160      -0.3116      0.00000

 k-point     6 :       0.4000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -25.9097      2.00000
      2     -25.8038      2.00000
      3     -25.6482      2.00000
      4     -25.3771      2.00000
      5     -24.8432      2.00000
      6     -24.5601      2.00000
      7     -24.2346      2.00000
      8     -23.8883      2.00000
      9     -23.5437      2.00000
     10     -23.2121      2.00000
     11     -22.8734      2.00000
     12     -22.5349      2.00000
     13     -22.1984      2.00000
     14     -21.8580      2.00000
     15     -21.5193      2.00000
     16     -21.1923      2.00000
     17     -20.8473      2.00000
     18     -20.4820      2.00000
     19     -20.1894      2.00000
     20     -19.9160      2.00000
     21     -19.3493      2.00000
     22     -19.2554      2.00000
     23     -19.1922      2.00000
     24     -19.0973      2.00000
     25     -17.6354      2.00000
     26     -17.5277      2.00000
     27     -17.3967      2.00000
     28     -17.1584      2.00000
     29     -16.5398      2.00000
     30     -16.3144      2.00000
     31     -16.0000      2.00000
     32     -15.6634      2.00000
     33     -15.2986      2.00000
     34     -14.9758      2.00000
     35     -14.6387      2.00000
     36     -14.2994      2.00000
     37     -13.9614      2.00000
     38     -13.6228      2.00000
     39     -13.2843      2.00000
     40     -12.9544      2.00000
     41     -12.6107      2.00000
     42     -12.3317      2.00000
     43     -12.2604      2.00000
     44     -12.2509      2.00000
     45     -12.1503      2.00000
     46     -12.0765      2.00000
     47     -12.0041      2.00000
     48     -11.9466      2.00000
     49     -11.8576      2.00000
     50     -11.7177      2.00000
     51     -11.6914      2.00000
     52     -11.6603      2.00000
     53     -11.6105      2.00000
     54     -11.5490      2.00000
     55     -11.2913      2.00000
     56     -11.2489      2.00000
     57     -11.1522      2.00000
     58     -11.1329      2.00000
     59     -10.8761      2.00000
     60     -10.8712      2.00000
     61     -10.8173      2.00000
     62     -10.8164      2.00000
     63     -10.7691      2.00000
     64     -10.6103      2.00000
     65     -10.5486      2.00000
     66     -10.5385      2.00000
     67     -10.4835      2.00000
     68     -10.2156      2.00000
     69     -10.2043      2.00000
     70     -10.1609      2.00000
     71      -9.8703      2.00000
     72      -9.8539      2.00000
     73      -9.8186      2.00000
     74      -9.5307      2.00000
     75      -9.5213      2.00000
     76      -9.4768      2.00000
     77      -9.1948      2.00000
     78      -9.1839      2.00000
     79      -9.1412      2.00000
     80      -8.8571      2.00000
     81      -8.8473      2.00000
     82      -8.8038      2.00000
     83      -8.5189      2.00000
     84      -8.5078      2.00000
     85      -8.4654      2.00000
     86      -8.1811      2.00000
     87      -8.1653      2.00000
     88      -8.1282      2.00000
     89      -7.8423      2.00000
     90      -7.8341      2.00000
     91      -7.7894      2.00000
     92      -7.5176      2.00000
     93      -7.5025      2.00000
     94      -7.4506      2.00000
     95      -7.1721      2.00000
     96      -7.1392      2.00000
     97      -7.1163      2.00000
     98      -6.8270      2.00000
     99      -6.7836      2.00000
    100      -6.7708      2.00000
    101      -6.5239      2.00000
    102      -6.4756      2.00000
    103      -6.4220      2.00000
    104      -6.2542      2.00000
    105      -6.1733      2.00000
    106      -6.1069      2.00000
    107      -5.8555      2.00000
    108      -5.8152      2.00000
    109      -5.5240      2.00000
    110      -5.4058      2.00000
    111      -5.3396      2.00000
    112      -5.2351      2.00000
    113      -5.1846      2.00000
    114      -5.1018      2.00000
    115      -4.8625      2.00000
    116      -4.8448      2.00000
    117      -4.8013      2.00000
    118      -4.7850      2.00000
    119      -4.6995      1.98873
    120      -4.6773      1.66315
    121      -4.6413      0.11228
    122      -4.4018      0.00000
    123      -4.2313      0.00000
    124      -4.0173      0.00000
    125      -3.7604      0.00000
    126      -3.7049      0.00000
    127      -3.5820      0.00000
    128      -3.3435      0.00000
    129      -3.2664      0.00000
    130      -3.1470      0.00000
    131      -2.8466      0.00000
    132      -2.8056      0.00000
    133      -2.6852      0.00000
    134      -2.5404      0.00000
    135      -2.4944      0.00000
    136      -2.4335      0.00000
    137      -2.3654      0.00000
    138      -2.2781      0.00000
    139      -2.1754      0.00000
    140      -2.1320      0.00000
    141      -2.0953      0.00000
    142      -1.9364      0.00000
    143      -1.8520      0.00000
    144      -1.8182      0.00000
    145      -1.7602      0.00000
    146      -1.5976      0.00000
    147      -1.4883      0.00000
    148      -1.4179      0.00000
    149      -1.2748      0.00000
    150      -1.1573      0.00000
    151      -1.0770      0.00000
    152      -0.9982      0.00000
    153      -0.8192      0.00000
    154      -0.7510      0.00000
    155      -0.6648      0.00000
    156      -0.5031      0.00000
    157      -0.4803      0.00000
    158      -0.4141      0.00000
    159      -0.3151      0.00000
    160      -0.1444      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.8982      2.00000
      2     -25.8048      2.00000
      3     -25.6456      2.00000
      4     -25.3765      2.00000
      5     -24.8394      2.00000
      6     -24.5577      2.00000
      7     -24.2320      2.00000
      8     -23.8857      2.00000
      9     -23.5410      2.00000
     10     -23.2095      2.00000
     11     -22.8707      2.00000
     12     -22.5322      2.00000
     13     -22.1957      2.00000
     14     -21.8553      2.00000
     15     -21.5166      2.00000
     16     -21.1897      2.00000
     17     -20.8446      2.00000
     18     -20.4789      2.00000
     19     -20.1866      2.00000
     20     -19.9142      2.00000
     21     -19.3428      2.00000
     22     -19.2443      2.00000
     23     -19.2001      2.00000
     24     -19.1011      2.00000
     25     -17.6304      2.00000
     26     -17.5183      2.00000
     27     -17.3932      2.00000
     28     -17.1557      2.00000
     29     -16.5363      2.00000
     30     -16.3120      2.00000
     31     -15.9972      2.00000
     32     -15.6611      2.00000
     33     -15.2960      2.00000
     34     -14.9734      2.00000
     35     -14.6363      2.00000
     36     -14.2970      2.00000
     37     -13.9590      2.00000
     38     -13.6204      2.00000
     39     -13.2819      2.00000
     40     -12.9520      2.00000
     41     -12.6084      2.00000
     42     -12.3576      2.00000
     43     -12.3116      2.00000
     44     -12.2524      2.00000
     45     -12.2502      2.00000
     46     -12.2030      2.00000
     47     -11.9975      2.00000
     48     -11.9440      2.00000
     49     -11.8136      2.00000
     50     -11.7315      2.00000
     51     -11.7146      2.00000
     52     -11.6582      2.00000
     53     -11.5936      2.00000
     54     -11.5848      2.00000
     55     -11.3054      2.00000
     56     -11.2853      2.00000
     57     -11.1552      2.00000
     58     -11.1312      2.00000
     59     -10.8961      2.00000
     60     -10.8907      2.00000
     61     -10.8649      2.00000
     62     -10.8128      2.00000
     63     -10.7687      2.00000
     64     -10.6073      2.00000
     65     -10.5645      2.00000
     66     -10.5361      2.00000
     67     -10.5088      2.00000
     68     -10.2335      2.00000
     69     -10.2121      2.00000
     70     -10.1843      2.00000
     71      -9.8832      2.00000
     72      -9.8735      2.00000
     73      -9.8411      2.00000
     74      -9.5472      2.00000
     75      -9.5311      2.00000
     76      -9.5033      2.00000
     77      -9.2104      2.00000
     78      -9.1943      2.00000
     79      -9.1655      2.00000
     80      -8.8733      2.00000
     81      -8.8573      2.00000
     82      -8.8295      2.00000
     83      -8.5347      2.00000
     84      -8.5191      2.00000
     85      -8.4903      2.00000
     86      -8.1949      2.00000
     87      -8.1817      2.00000
     88      -8.1496      2.00000
     89      -7.8586      2.00000
     90      -7.8433      2.00000
     91      -7.8163      2.00000
     92      -7.5336      2.00000
     93      -7.5044      2.00000
     94      -7.4845      2.00000
     95      -7.1819      2.00000
     96      -7.1707      2.00000
     97      -7.1253      2.00000
     98      -6.8334      2.00000
     99      -6.8308      2.00000
    100      -6.7723      2.00000
    101      -6.5303      2.00000
    102      -6.4806      2.00000
    103      -6.4664      2.00000
    104      -6.2664      2.00000
    105      -6.1612      2.00000
    106      -6.1478      2.00000
    107      -5.8557      2.00000
    108      -5.8539      2.00000
    109      -5.5519      2.00000
    110      -5.4416      2.00000
    111      -5.3947      2.00000
    112      -5.2586      2.00000
    113      -5.1498      2.00000
    114      -5.0258      2.00000
    115      -4.9044      2.00000
    116      -4.8574      2.00000
    117      -4.7917      2.00000
    118      -4.7517      2.00000
    119      -4.6930      1.96139
    120      -4.6721      1.44631
    121      -4.6425      0.13380
    122      -4.3809      0.00000
    123      -4.1686      0.00000
    124      -4.0379      0.00000
    125      -3.8717      0.00000
    126      -3.6602      0.00000
    127      -3.4339      0.00000
    128      -3.3671      0.00000
    129      -3.2163      0.00000
    130      -2.8816      0.00000
    131      -2.8139      0.00000
    132      -2.5344      0.00000
    133      -2.5057      0.00000
    134      -2.4179      0.00000
    135      -2.2647      0.00000
    136      -2.1966      0.00000
    137      -2.1788      0.00000
    138      -2.0764      0.00000
    139      -1.9497      0.00000
    140      -1.8615      0.00000
    141      -1.8604      0.00000
    142      -1.8206      0.00000
    143      -1.5076      0.00000
    144      -1.4666      0.00000
    145      -1.4614      0.00000
    146      -1.4007      0.00000
    147      -1.1726      0.00000
    148      -1.1158      0.00000
    149      -0.9905      0.00000
    150      -0.8710      0.00000
    151      -0.8349      0.00000
    152      -0.8034      0.00000
    153      -0.7864      0.00000
    154      -0.6117      0.00000
    155      -0.5563      0.00000
    156      -0.5054      0.00000
    157      -0.4907      0.00000
    158      -0.4299      0.00000
    159      -0.3275      0.00000
    160      -0.3014      0.00000

 k-point     8 :       0.2000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -25.8982      2.00000
      2     -25.8049      2.00000
      3     -25.6456      2.00000
      4     -25.3765      2.00000
      5     -24.8394      2.00000
      6     -24.5577      2.00000
      7     -24.2320      2.00000
      8     -23.8857      2.00000
      9     -23.5410      2.00000
     10     -23.2095      2.00000
     11     -22.8707      2.00000
     12     -22.5322      2.00000
     13     -22.1957      2.00000
     14     -21.8553      2.00000
     15     -21.5166      2.00000
     16     -21.1897      2.00000
     17     -20.8446      2.00000
     18     -20.4789      2.00000
     19     -20.1866      2.00000
     20     -19.9142      2.00000
     21     -19.3428      2.00000
     22     -19.2443      2.00000
     23     -19.2002      2.00000
     24     -19.1011      2.00000
     25     -17.6305      2.00000
     26     -17.5192      2.00000
     27     -17.3924      2.00000
     28     -17.1555      2.00000
     29     -16.5363      2.00000
     30     -16.3121      2.00000
     31     -15.9972      2.00000
     32     -15.6611      2.00000
     33     -15.2961      2.00000
     34     -14.9735      2.00000
     35     -14.6364      2.00000
     36     -14.2970      2.00000
     37     -13.9590      2.00000
     38     -13.6204      2.00000
     39     -13.2819      2.00000
     40     -12.9520      2.00000
     41     -12.6084      2.00000
     42     -12.3552      2.00000
     43     -12.3082      2.00000
     44     -12.2502      2.00000
     45     -12.2412      2.00000
     46     -12.1894      2.00000
     47     -11.9928      2.00000
     48     -11.9441      2.00000
     49     -11.8540      2.00000
     50     -11.7687      2.00000
     51     -11.7090      2.00000
     52     -11.6583      2.00000
     53     -11.6041      2.00000
     54     -11.5420      2.00000
     55     -11.2964      2.00000
     56     -11.2871      2.00000
     57     -11.1575      2.00000
     58     -11.1311      2.00000
     59     -10.8978      2.00000
     60     -10.8828      2.00000
     61     -10.8680      2.00000
     62     -10.8125      2.00000
     63     -10.7690      2.00000
     64     -10.6078      2.00000
     65     -10.5657      2.00000
     66     -10.5354      2.00000
     67     -10.5158      2.00000
     68     -10.2346      2.00000
     69     -10.2028      2.00000
     70     -10.1893      2.00000
     71      -9.8858      2.00000
     72      -9.8643      2.00000
     73      -9.8467      2.00000
     74      -9.5491      2.00000
     75      -9.5239      2.00000
     76      -9.5092      2.00000
     77      -9.2123      2.00000
     78      -9.1866      2.00000
     79      -9.1714      2.00000
     80      -8.8751      2.00000
     81      -8.8494      2.00000
     82      -8.8352      2.00000
     83      -8.5366      2.00000
     84      -8.5113      2.00000
     85      -8.4961      2.00000
     86      -8.1974      2.00000
     87      -8.1733      2.00000
     88      -8.1555      2.00000
     89      -7.8603      2.00000
     90      -7.8356      2.00000
     91      -7.8220      2.00000
     92      -7.5339      2.00000
     93      -7.5009      2.00000
     94      -7.4879      2.00000
     95      -7.1857      2.00000
     96      -7.1618      2.00000
     97      -7.1307      2.00000
     98      -6.8369      2.00000
     99      -6.8220      2.00000
    100      -6.7762      2.00000
    101      -6.5312      2.00000
    102      -6.4796      2.00000
    103      -6.4666      2.00000
    104      -6.2654      2.00000
    105      -6.1706      2.00000
    106      -6.1446      2.00000
    107      -5.8607      2.00000
    108      -5.8427      2.00000
    109      -5.5620      2.00000
    110      -5.4285      2.00000
    111      -5.3840      2.00000
    112      -5.2797      2.00000
    113      -5.1515      2.00000
    114      -5.0340      2.00000
    115      -4.8993      2.00000
    116      -4.8548      2.00000
    117      -4.7930      2.00000
    118      -4.7563      2.00000
    119      -4.6826      1.81837
    120      -4.6662      1.13976
    121      -4.6506      0.35512
    122      -4.3876      0.00000
    123      -4.1679      0.00000
    124      -4.0584      0.00000
    125      -3.8848      0.00000
    126      -3.6252      0.00000
    127      -3.4426      0.00000
    128      -3.3583      0.00000
    129      -3.1474      0.00000
    130      -2.8978      0.00000
    131      -2.8131      0.00000
    132      -2.5721      0.00000
    133      -2.5221      0.00000
    134      -2.4599      0.00000
    135      -2.2513      0.00000
    136      -2.1697      0.00000
    137      -2.1266      0.00000
    138      -2.0476      0.00000
    139      -1.9300      0.00000
    140      -1.8781      0.00000
    141      -1.8557      0.00000
    142      -1.7857      0.00000
    143      -1.5147      0.00000
    144      -1.4788      0.00000
    145      -1.4574      0.00000
    146      -1.3425      0.00000
    147      -1.1682      0.00000
    148      -1.1232      0.00000
    149      -1.1034      0.00000
    150      -0.9581      0.00000
    151      -0.8891      0.00000
    152      -0.8368      0.00000
    153      -0.7855      0.00000
    154      -0.7513      0.00000
    155      -0.6063      0.00000
    156      -0.5095      0.00000
    157      -0.4938      0.00000
    158      -0.4728      0.00000
    159      -0.4382      0.00000
    160      -0.3459      0.00000

 k-point     9 :       0.4000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -25.8981      2.00000
      2     -25.8050      2.00000
      3     -25.6455      2.00000
      4     -25.3765      2.00000
      5     -24.8394      2.00000
      6     -24.5577      2.00000
      7     -24.2320      2.00000
      8     -23.8857      2.00000
      9     -23.5410      2.00000
     10     -23.2095      2.00000
     11     -22.8707      2.00000
     12     -22.5322      2.00000
     13     -22.1957      2.00000
     14     -21.8553      2.00000
     15     -21.5166      2.00000
     16     -21.1897      2.00000
     17     -20.8446      2.00000
     18     -20.4789      2.00000
     19     -20.1866      2.00000
     20     -19.9142      2.00000
     21     -19.3428      2.00000
     22     -19.2443      2.00000
     23     -19.2003      2.00000
     24     -19.1010      2.00000
     25     -17.6309      2.00000
     26     -17.5205      2.00000
     27     -17.3910      2.00000
     28     -17.1551      2.00000
     29     -16.5364      2.00000
     30     -16.3122      2.00000
     31     -15.9972      2.00000
     32     -15.6611      2.00000
     33     -15.2962      2.00000
     34     -14.9736      2.00000
     35     -14.6364      2.00000
     36     -14.2971      2.00000
     37     -13.9591      2.00000
     38     -13.6205      2.00000
     39     -13.2820      2.00000
     40     -12.9521      2.00000
     41     -12.6085      2.00000
     42     -12.3502      2.00000
     43     -12.3077      2.00000
     44     -12.2502      2.00000
     45     -12.2097      2.00000
     46     -12.1702      2.00000
     47     -11.9776      2.00000
     48     -11.9443      2.00000
     49     -11.9181      2.00000
     50     -11.8237      2.00000
     51     -11.7130      2.00000
     52     -11.6584      2.00000
     53     -11.5956      2.00000
     54     -11.5032      2.00000
     55     -11.3029      2.00000
     56     -11.2712      2.00000
     57     -11.1608      2.00000
     58     -11.1309      2.00000
     59     -10.9039      2.00000
     60     -10.8825      2.00000
     61     -10.8571      2.00000
     62     -10.8120      2.00000
     63     -10.7695      2.00000
     64     -10.6085      2.00000
     65     -10.5675      2.00000
     66     -10.5494      2.00000
     67     -10.5124      2.00000
     68     -10.2340      2.00000
     69     -10.2095      2.00000
     70     -10.1780      2.00000
     71      -9.8905      2.00000
     72      -9.8626      2.00000
     73      -9.8422      2.00000
     74      -9.5524      2.00000
     75      -9.5291      2.00000
     76      -9.5014      2.00000
     77      -9.2152      2.00000
     78      -9.1913      2.00000
     79      -9.1641      2.00000
     80      -8.8774      2.00000
     81      -8.8548      2.00000
     82      -8.8267      2.00000
     83      -8.5397      2.00000
     84      -8.5155      2.00000
     85      -8.4887      2.00000
     86      -8.2018      2.00000
     87      -8.1733      2.00000
     88      -8.1509      2.00000
     89      -7.8625      2.00000
     90      -7.8417      2.00000
     91      -7.8131      2.00000
     92      -7.5310      2.00000
     93      -7.5173      2.00000
     94      -7.4748      2.00000
     95      -7.1929      2.00000
     96      -7.1517      2.00000
     97      -7.1342      2.00000
     98      -6.8460      2.00000
     99      -6.8055      2.00000
    100      -6.7814      2.00000
    101      -6.5319      2.00000
    102      -6.4943      2.00000
    103      -6.4515      2.00000
    104      -6.2613      2.00000
    105      -6.1934      2.00000
    106      -6.1344      2.00000
    107      -5.8670      2.00000
    108      -5.8263      2.00000
    109      -5.5754      2.00000
    110      -5.4089      2.00000
    111      -5.3645      2.00000
    112      -5.3125      2.00000
    113      -5.1591      2.00000
    114      -5.0468      2.00000
    115      -4.8893      2.00000
    116      -4.8528      2.00000
    117      -4.7956      2.00000
    118      -4.7604      2.00000
    119      -4.6686      1.27141
    120      -4.6654      1.09401
    121      -4.6569      0.63244
    122      -4.3823      0.00000
    123      -4.2220      0.00000
    124      -4.0182      0.00000
    125      -3.9292      0.00000
    126      -3.5729      0.00000
    127      -3.4682      0.00000
    128      -3.3092      0.00000
    129      -3.0557      0.00000
    130      -2.9308      0.00000
    131      -2.7546      0.00000
    132      -2.6852      0.00000
    133      -2.6050      0.00000
    134      -2.4265      0.00000
    135      -2.3156      0.00000
    136      -2.1200      0.00000
    137      -2.0429      0.00000
    138      -1.9499      0.00000
    139      -1.9133      0.00000
    140      -1.8593      0.00000
    141      -1.7449      0.00000
    142      -1.7058      0.00000
    143      -1.5993      0.00000
    144      -1.5653      0.00000
    145      -1.4329      0.00000
    146      -1.3779      0.00000
    147      -1.2762      0.00000
    148      -1.2633      0.00000
    149      -1.1343      0.00000
    150      -1.0296      0.00000
    151      -0.9502      0.00000
    152      -0.9108      0.00000
    153      -0.8318      0.00000
    154      -0.6980      0.00000
    155      -0.6085      0.00000
    156      -0.5871      0.00000
    157      -0.5354      0.00000
    158      -0.4170      0.00000
    159      -0.3675      0.00000
    160      -0.2880      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
 10.519  13.996   0.000  -0.002   0.002  -0.000   0.011  -0.008
 13.996  18.620   0.000  -0.003   0.002  -0.000   0.014  -0.010
  0.000   0.000  -4.592   0.000   0.000   8.981  -0.000  -0.000
 -0.002  -0.003   0.000  -4.618   0.014  -0.000   9.022  -0.022
  0.002   0.002   0.000   0.014  -4.599  -0.000  -0.022   8.991
 -0.000  -0.000   8.981  -0.000  -0.000 -19.717   0.000   0.000
  0.011   0.014  -0.000   9.022  -0.022   0.000 -19.778   0.033
 -0.008  -0.010  -0.000  -0.022   8.991   0.000   0.033 -19.731
 total augmentation occupancy for first ion, spin component:           1
  8.630  -3.883   0.000  -1.042   0.568   0.000  -0.195   0.104
 -3.883   1.868   0.000   0.639  -0.355   0.000   0.118  -0.063
  0.000   0.000   1.212   0.000   0.000   0.073   0.000   0.000
 -1.042   0.639   0.000   2.071  -0.455   0.000   0.209  -0.072
  0.568  -0.355   0.000  -0.455   1.467   0.000  -0.072   0.111
  0.000   0.000   0.073   0.000   0.000   0.005   0.000   0.000
 -0.195   0.118   0.000   0.209  -0.072   0.000   0.024  -0.010
  0.104  -0.063   0.000  -0.072   0.111   0.000  -0.010   0.010


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


    CHARGE:  cpu time      4.4353: real time      4.4714
    FORLOC:  cpu time      0.4391: real time      0.4419
    FORNL :  cpu time     24.7035: real time     24.9357
    STRESS:  cpu time    125.1055: real time    126.2008
    FORCOR:  cpu time      1.3958: real time      1.4047
    FORHAR:  cpu time      0.7115: real time      0.7161
    MIXING:  cpu time      0.1491: real time      0.1501
    OFIELD:  cpu time      0.0001: real time      0.0001

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

         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)   -4.50180

 E6    (eV) :    -3.3608
 E8    (eV) :    -1.1410
 % E8        : 25.35
    FORVDW:  cpu time      0.3624: real time      0.3645

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    92.05350    92.05350    92.05350
  Ewald  269708.06232268466.59881************    -0.00000    -0.00000 -3040.44652
  Hartree272616.25272272415.54305************     0.00000    -0.00000  -896.87945
  E(xc)    -931.00507  -938.19307  -911.39506    -0.00000    -0.00000   -14.45118
  Local  ************************537817.75297     0.00000    -0.00000  3594.40811
  n-local  -360.53319  -331.36793  -433.49633    -0.52256    -0.16881    53.38886
  augment    13.31601    13.37321    12.87719    -0.00000    -0.00000     0.29512
  Kinetic  4041.34910  4193.96409  3631.71689     2.22217     0.80590   299.56611
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -5.59772    -5.66364    -4.76173    -0.00000    -0.00000    -0.28930
  -------------------------------------------------------------------------------------
  Total       1.87656    -0.09886     7.49327     0.00000     0.00000    -4.40825
  in kB       1.07923    -0.05686     4.30948     0.00000     0.00000    -2.53525
  external pressure =        1.78 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     2785.85
      direct lattice vectors                 reciprocal lattice vectors
     9.089992317  0.000000000  0.000000000     0.110011094  0.000000000  0.058120757
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   -34.040150776  0.000000000 64.431270914     0.000000000  0.000000000  0.015520414

  length of vectors
     9.089992317  4.756604528 72.870573872     0.124420510  0.210234001  0.015520414


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.560E+02 0.598E-12 -.121E+04   -.587E+02 -.559E-14 0.122E+04   0.229E+01 -.183E-18 -.329E+01   -.225E-03 -.165E-13 -.219E-02
   0.645E+02 0.364E-12 -.767E+03   -.671E+02 -.403E-14 0.772E+03   0.275E+01 -.365E-21 -.505E+01   -.127E-04 -.522E-14 -.367E-02
   0.811E+02 -.908E-13 -.110E+04   -.831E+02 -.412E-14 0.110E+04   0.201E+01 -.491E-19 -.374E+01   -.136E-03 -.156E-13 -.321E-02
   0.627E+02 0.342E-14 0.106E+03   -.653E+02 -.683E-14 -.100E+03   0.275E+01 0.313E-20 -.508E+01   0.703E-06 0.162E-13 -.368E-02
   0.631E+02 -.856E-12 0.214E+03   -.657E+02 -.192E-14 -.209E+03   0.276E+01 -.235E-20 -.509E+01   0.102E-04 0.194E-13 -.364E-02
   0.642E+02 -.237E-12 0.543E+03   -.668E+02 -.384E-14 -.537E+03   0.279E+01 -.158E-18 -.513E+01   -.390E-05 0.184E-13 -.330E-02
   0.628E+02 -.101E-12 -.221E+03   -.654E+02 -.317E-14 0.227E+03   0.275E+01 -.202E-20 -.508E+01   0.107E-06 0.176E-13 -.375E-02
   0.618E+02 -.852E-15 0.432E+03   -.644E+02 -.463E-14 -.427E+03   0.274E+01 0.142E-19 -.505E+01   0.153E-04 0.485E-14 -.345E-02
   0.541E+02 -.751E-13 0.757E+03   -.567E+02 -.317E-14 -.752E+03   0.266E+01 -.298E-19 -.476E+01   0.635E-04 0.811E-14 -.290E-02
   0.629E+02 0.407E-14 -.112E+03   -.655E+02 -.360E-14 0.118E+03   0.276E+01 0.711E-21 -.508E+01   0.321E-05 0.623E-14 -.373E-02
   0.629E+02 -.841E-13 0.323E+03   -.655E+02 -.500E-14 -.317E+03   0.275E+01 0.397E-20 -.507E+01   0.301E-04 0.948E-14 -.356E-02
   0.651E+02 0.433E-12 0.647E+03   -.677E+02 -.491E-15 -.641E+03   0.281E+01 0.672E-20 -.517E+01   -.280E-05 0.111E-13 -.309E-02
   0.630E+02 0.157E-11 -.439E+03   -.656E+02 -.159E-14 0.445E+03   0.276E+01 -.734E-21 -.508E+01   -.379E-05 0.681E-14 -.375E-02
   0.603E+02 0.211E-12 -.977E+03   -.630E+02 -.165E-14 0.982E+03   0.283E+01 0.163E-19 -.524E+01   0.139E-03 -.883E-14 -.342E-02
   0.486E+02 0.335E-12 0.103E+04   -.520E+02 -.207E-14 -.102E+04   0.268E+01 -.293E-18 -.508E+01   0.602E-03 0.149E-13 -.147E-02
   0.631E+02 -.885E-14 -.656E+03   -.657E+02 -.365E-14 0.661E+03   0.273E+01 0.989E-21 -.504E+01   0.735E-05 -.118E-13 -.370E-02
   0.630E+02 0.311E-13 -.330E+03   -.655E+02 -.339E-14 0.335E+03   0.275E+01 0.219E-20 -.508E+01   -.754E-06 0.795E-14 -.376E-02
   0.623E+02 0.371E-13 -.548E+03   -.649E+02 -.169E-14 0.553E+03   0.276E+01 0.208E-20 -.510E+01   0.362E-05 -.733E-14 -.373E-02
   0.892E+02 -.717E-13 -.132E+04   -.914E+02 -.716E-15 0.132E+04   0.136E+01 0.428E-18 -.309E+01   -.787E-04 -.137E-13 -.260E-03
   0.827E+02 -.111E-12 0.963E+03   -.855E+02 -.502E-14 -.957E+03   0.245E+01 0.129E-17 -.535E+01   0.676E-03 0.270E-14 -.201E-02
   0.628E+02 0.521E-12 -.355E+01   -.654E+02 0.126E-15 0.890E+01   0.275E+01 -.239E-20 -.508E+01   0.849E-05 0.169E-13 -.371E-02
   0.642E+02 0.285E-11 0.877E+03   -.667E+02 -.527E-15 -.872E+03   0.240E+01 -.217E-18 -.496E+01   0.358E-03 0.115E-13 -.263E-02
   0.596E+02 -.217E-12 -.877E+03   -.622E+02 -.313E-14 0.882E+03   0.277E+01 0.637E-20 -.508E+01   -.275E-04 -.863E-14 -.350E-02
   0.393E+02 -.329E-12 -.128E+04   -.420E+02 -.244E-14 0.128E+04   0.228E+01 -.156E-18 -.336E+01   0.427E-03 -.902E-14 -.133E-02
   0.153E+02 -.747E-13 -.827E+02   -.180E+02 -.123E-14 0.877E+02   0.282E+01 -.321E-20 -.529E+01   -.209E-06 0.319E-14 -.938E-03
   0.151E+02 -.179E-13 -.164E+03   -.177E+02 -.762E-15 0.169E+03   0.282E+01 0.211E-20 -.529E+01   0.159E-05 0.244E-14 -.920E-03
   0.154E+02 0.412E-12 -.137E+03   -.180E+02 -.261E-15 0.142E+03   0.282E+01 0.292E-20 -.529E+01   -.199E-05 0.325E-14 -.932E-03
   0.154E+02 0.862E-12 -.283E+02   -.180E+02 -.628E-15 0.333E+02   0.282E+01 -.153E-20 -.529E+01   0.819E-06 0.212E-14 -.931E-03
   0.154E+02 0.239E-13 -.110E+03   -.181E+02 -.789E-15 0.115E+03   0.282E+01 0.176E-20 -.529E+01   -.127E-05 0.277E-14 -.938E-03
   0.153E+02 -.254E-13 -.555E+02   -.180E+02 0.295E-15 0.606E+02   0.282E+01 0.192E-20 -.529E+01   0.254E-06 0.336E-15 -.935E-03
   0.135E+02 -.161E-12 -.246E+03   -.162E+02 -.121E-14 0.252E+03   0.282E+01 -.167E-20 -.529E+01   0.455E-05 0.894E-15 -.828E-03
   0.153E+02 -.538E-13 -.106E+01   -.180E+02 -.890E-15 0.608E+01   0.282E+01 0.148E-20 -.529E+01   -.931E-06 0.120E-14 -.926E-03
   0.154E+02 -.568E-13 0.108E+03   -.181E+02 -.619E-15 -.103E+03   0.282E+01 0.296E-20 -.529E+01   -.247E-05 0.189E-14 -.861E-03
   0.154E+02 -.299E-14 0.262E+02   -.180E+02 0.547E-15 -.211E+02   0.282E+01 0.304E-20 -.529E+01   -.345E-05 0.272E-14 -.913E-03
   0.156E+02 -.108E-12 -.332E+03   -.180E+02 -.360E-15 0.336E+03   0.279E+01 -.576E-19 -.523E+01   -.751E-04 -.244E-15 -.297E-03
   0.144E+02 -.964E-13 0.237E+03   -.171E+02 0.594E-15 -.232E+03   0.284E+01 0.123E-19 -.533E+01   0.129E-03 0.272E-14 -.625E-03
   0.157E+02 -.568E-13 -.191E+03   -.183E+02 -.145E-15 0.196E+03   0.282E+01 -.379E-21 -.529E+01   0.279E-05 0.401E-15 -.913E-03
   0.159E+02 -.120E-13 -.220E+03   -.186E+02 0.127E-15 0.225E+03   0.282E+01 0.312E-21 -.529E+01   -.196E-05 0.170E-14 -.905E-03
   0.269E+02 0.598E-14 -.309E+03   -.294E+02 -.113E-14 0.314E+03   0.277E+01 -.427E-19 -.523E+01   -.853E-04 0.322E-15 -.633E-03
   0.152E+02 0.194E-12 0.806E+02   -.179E+02 -.107E-14 -.756E+02   0.282E+01 0.188E-20 -.529E+01   0.344E-05 -.865E-16 -.887E-03
   0.145E+02 -.717E-13 0.162E+03   -.171E+02 -.159E-15 -.157E+03   0.281E+01 -.469E-20 -.528E+01   0.204E-04 -.310E-15 -.803E-03
   0.139E+02 0.143E-12 -.342E+03   -.163E+02 -.114E-15 0.346E+03   0.280E+01 -.601E-21 -.522E+01   0.120E-03 0.124E-14 -.458E-04
   0.154E+02 0.523E-13 0.533E+02   -.180E+02 -.957E-15 -.483E+02   0.282E+01 -.265E-20 -.529E+01   0.147E-05 0.751E-15 -.900E-03
   0.158E+02 0.193E-12 0.135E+03   -.184E+02 -.979E-15 -.130E+03   0.282E+01 -.458E-21 -.529E+01   0.898E-06 0.369E-15 -.827E-03
   0.186E+02 0.448E-14 0.216E+03   -.214E+02 -.108E-14 -.211E+03   0.283E+01 -.937E-19 -.531E+01   0.112E-03 -.810E-16 -.710E-03
   0.149E+02 0.122E-12 0.191E+03   -.176E+02 0.779E-15 -.186E+03   0.281E+01 0.482E-19 -.529E+01   0.549E-04 -.589E-15 -.774E-03
   0.279E+02 0.598E-13 -.342E+03   -.304E+02 -.467E-15 0.346E+03   0.277E+01 0.569E-19 -.520E+01   -.126E-03 0.360E-15 0.353E-03
   0.150E+02 0.627E-13 -.270E+03   -.177E+02 0.512E-15 0.275E+03   0.282E+01 -.135E-19 -.530E+01   0.868E-04 0.838E-15 -.843E-03
   -.563E+02 0.243E-12 -.942E+03   0.746E+02 -.122E-14 0.908E+03   -.181E+02 -.118E-18 0.346E+02   -.115E-04 -.336E-13 -.443E-02
   -.682E+02 0.387E-13 -.805E+03   0.862E+02 0.438E-14 0.771E+03   -.177E+02 0.117E-19 0.342E+02   0.669E-04 -.176E-13 -.443E-02
   -.667E+02 0.235E-11 -.674E+03   0.848E+02 0.443E-14 0.640E+03   -.177E+02 0.481E-20 0.343E+02   -.199E-04 -.230E-13 -.455E-02
   -.658E+02 0.267E-13 -.109E+04   0.839E+02 0.423E-14 0.106E+04   -.175E+02 -.525E-18 0.345E+02   -.117E-03 -.330E-13 -.379E-02
   -.654E+02 0.466E-12 -.399E+03   0.835E+02 0.339E-14 0.365E+03   -.178E+02 0.659E-20 0.343E+02   0.119E-04 -.313E-13 -.468E-02
   -.655E+02 0.153E-11 0.416E+03   0.836E+02 0.369E-14 -.450E+03   -.178E+02 -.182E-19 0.343E+02   0.107E-04 0.833E-14 -.458E-02
   -.652E+02 -.120E-12 -.128E+03   0.833E+02 0.977E-15 0.941E+02   -.178E+02 -.266E-19 0.343E+02   0.450E-05 -.153E-13 -.470E-02
   -.393E+02 -.928E-12 0.159E+04   0.577E+02 0.405E-14 -.163E+04   -.174E+02 0.383E-17 0.369E+02   0.251E-03 0.198E-13 0.139E-02
   -.100E+03 0.739E-13 0.163E+04   0.121E+03 -.593E-15 -.167E+04   -.199E+02 0.900E-19 0.376E+02   -.124E-02 0.269E-13 0.327E-02
   -.926E+02 0.614E-12 0.138E+04   0.112E+03 0.381E-15 -.141E+04   -.186E+02 0.122E-17 0.351E+02   -.202E-03 0.270E-13 -.262E-02
   -.587E+02 0.216E-12 0.152E+04   0.771E+02 0.123E-14 -.155E+04   -.176E+02 -.329E-17 0.365E+02   0.928E-04 0.346E-13 -.430E-03
   -.605E+02 0.826E-14 0.110E+04   0.786E+02 0.674E-14 -.113E+04   -.177E+02 -.484E-18 0.342E+02   -.287E-05 0.367E-13 -.386E-02
   -.625E+02 0.959E-12 0.122E+04   0.806E+02 -.245E-17 -.126E+04   -.178E+02 -.192E-18 0.341E+02   -.193E-05 0.329E-13 -.349E-02
   -.658E+02 -.379E-13 0.823E+03   0.839E+02 0.659E-14 -.857E+03   -.178E+02 0.726E-21 0.343E+02   0.424E-04 0.767E-14 -.430E-02
   -.676E+02 0.144E-11 0.963E+03   0.857E+02 0.800E-15 -.997E+03   -.178E+02 -.201E-19 0.343E+02   0.678E-05 0.418E-14 -.410E-02
   -.655E+02 0.119E-13 0.553E+03   0.836E+02 0.192E-14 -.587E+03   -.178E+02 -.152E-19 0.343E+02   -.120E-04 0.190E-13 -.452E-02
   -.646E+02 -.781E-12 0.689E+03   0.827E+02 -.852E-16 -.723E+03   -.178E+02 -.227E-19 0.342E+02   0.158E-05 0.200E-13 -.443E-02
   -.653E+02 0.205E-13 0.280E+03   0.833E+02 0.493E-14 -.314E+03   -.178E+02 0.201E-19 0.343E+02   0.345E-05 -.894E-15 -.462E-02
   -.511E+02 -.538E-13 -.129E+04   0.695E+02 0.488E-14 0.126E+04   -.173E+02 0.153E-17 0.334E+02   0.488E-03 -.347E-13 -.267E-02
   -.653E+02 -.694E-13 0.831E+01   0.834E+02 0.340E-14 -.422E+02   -.178E+02 -.108E-19 0.343E+02   0.254E-05 -.140E-13 -.469E-02
   -.654E+02 0.227E-12 0.144E+03   0.835E+02 0.179E-15 -.178E+03   -.178E+02 -.109E-19 0.343E+02   -.451E-05 0.893E-14 -.466E-02
   -.657E+02 0.431E-13 -.264E+03   0.837E+02 0.165E-14 0.230E+03   -.178E+02 -.270E-19 0.343E+02   0.767E-05 -.345E-13 -.469E-02
   -.641E+02 -.150E-12 -.536E+03   0.822E+02 0.338E-14 0.502E+03   -.178E+02 0.103E-20 0.343E+02   -.123E-05 -.226E-13 -.466E-02
   -.895E+02 0.140E-11 -.120E+04   0.107E+03 0.380E-14 0.117E+04   -.173E+02 -.108E-17 0.345E+02   0.352E-03 -.328E-13 -.300E-02
 -----------------------------------------------------------------------------------------------
   0.314E+03 0.137E-10 -.581E+03   -.341E-12 -.190E-13 0.227E-11   -.298E+03 0.148E-17 0.589E+03   0.183E-02 0.563E-13 -.175E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -22.46762      0.00000     42.52675        -0.590016     -0.000000      0.944021
    -20.48407      0.00000     38.77229        -0.059011     -0.000000      0.167648
    -19.69923      2.37830     41.58814        -0.149578     -0.000000      0.426334
    -16.51698      0.00000     31.26338        -0.048794      0.000000      0.156318
    -13.74860      2.37830     30.32476        -0.047008      0.000000      0.152389
    -14.53343      0.00000     27.50892        -0.047870     -0.000000      0.144242
    -15.73214      2.37830     34.07922        -0.048888      0.000000      0.156475
     -8.21183      2.37830     28.44753        -0.052070      0.000000      0.164634
     -8.99667      0.00000     25.63169        -0.195537     -0.000000      0.413541
    -12.96376      0.00000     33.14060        -0.048831      0.000000      0.156262
    -10.98021      0.00000     29.38615        -0.051895     -0.000000      0.163990
    -11.76505      2.37830     26.57030        -0.045734     -0.000000      0.148173
    -12.17892      2.37830     35.95645        -0.049221      0.000000      0.156433
    -16.93085      0.00000     40.64952        -0.047715      0.000000      0.160853
     -9.78151      2.37830     22.81584        -1.025787      0.000000      1.862005
    -17.71569      2.37830     37.83368        -0.053244      0.000000      0.166736
    -18.50053      0.00000     35.01783        -0.049399      0.000000      0.157386
    -14.94730      0.00000     36.89506        -0.047196      0.000000      0.153002
    -18.91439      0.00000     44.40398        -1.033353      0.000000      2.109324
    -12.54989      0.00000     23.75446        -0.594085     -0.000000      1.174706
    -10.19537      2.37830     32.20199        -0.049714     -0.000000      0.158359
     -6.22828      2.37830     24.69307        -0.390217     -0.000000      0.832028
    -14.16246      2.37830     39.71091        -0.053803     -0.000000      0.157200
    -16.14601      2.37830     43.46537        -0.610191      0.000000      0.852734
    -16.24245      2.37830     35.04512        -0.047372     -0.000000     -0.381105
    -15.45761      0.00000     37.86097        -0.052993      0.000000     -0.370358
    -12.68922      2.37830     36.92235        -0.048886      0.000000     -0.380816
    -10.70568      2.37830     33.16790        -0.047396     -0.000000     -0.381165
    -19.01083      0.00000     35.98374        -0.046701      0.000000     -0.382461
    -13.47406      0.00000     34.10651        -0.048363      0.000000     -0.379615
    -14.67277      2.37830     40.67681        -0.055503     -0.000000     -0.372964
    -17.02728      0.00000     32.22928        -0.047799     -0.000000     -0.381515
    -15.04374      0.00000     28.47482        -0.052855      0.000000     -0.378914
    -14.25890      2.37830     31.29067        -0.048700      0.000000     -0.379277
    -22.97792      0.00000     43.49266         0.145871      0.000000     -0.563685
    -10.29181      2.37830     23.78175        -0.066089      0.000000     -0.265731
    -18.22599      2.37830     38.79958        -0.031187     -0.000000     -0.405410
    -20.99437      0.00000     39.73820        -0.046208      0.000000     -0.383285
    -20.20954      2.37830     42.55404         0.060214      0.000000     -0.512204
     -8.72213      2.37830     29.41344        -0.046084     -0.000000     -0.385658
     -9.50697      0.00000     26.59759        -0.023415      0.000000     -0.382428
    -16.65631      2.37830     44.43127         0.111397      0.000000     -0.543568
    -11.49052      0.00000     30.35205        -0.046674      0.000000     -0.379459
    -12.27535      2.37830     27.53621        -0.050925      0.000000     -0.364651
    -13.06019      0.00000     24.72036        -0.148052      0.000000     -0.341871
     -6.73859      2.37830     25.65898        -0.098792      0.000000     -0.407794
    -19.42470      0.00000     45.36989         0.082606     -0.000000     -0.619571
    -17.44115      0.00000     41.61543        -0.097699     -0.000000     -0.277378
    -19.15739      2.37830     40.56255         0.039607      0.000000      0.255292
    -16.38901      0.00000     39.62393         0.116272      0.000000      0.181811
    -13.62063      2.37830     38.68532         0.103276      0.000000      0.219194
    -21.92578      0.00000     41.50116         0.438741      0.000000     -0.225653
    -17.17385      2.37830     36.80809         0.093636     -0.000000      0.225787
     -9.65354      2.37830     31.17640         0.095838      0.000000      0.225071
    -11.63708      2.37830     34.93086         0.096971      0.000000      0.223954
    -12.00805      0.00000     22.72887         0.793982     -0.000000     -0.993160
     -9.23967      2.37830     21.79025         1.078175     -0.000000     -1.718465
     -8.45483      0.00000     24.60610         0.251035      0.000000     -0.172140
     -5.68645      2.37830     23.66748         0.597753      0.000000     -0.601166
    -13.99160      0.00000     26.48333         0.123445      0.000000      0.207461
    -11.22321      2.37830     25.54471         0.100111      0.000000      0.174040
    -10.43837      0.00000     28.36056         0.088356      0.000000      0.227757
     -7.66999      2.37830     27.42194         0.103337     -0.000000      0.231122
    -15.97514      0.00000     30.23779         0.099198     -0.000000      0.224159
    -13.20676      2.37830     29.29917         0.098314     -0.000000      0.220773
    -12.42192      0.00000     32.11502         0.096418      0.000000      0.223658
    -18.37256      0.00000     43.37839         0.902643      0.000000     -1.353271
    -17.95869      0.00000     33.99224         0.096561      0.000000      0.224223
    -15.19030      2.37830     33.05363         0.097119      0.000000      0.223642
    -14.40546      0.00000     35.86947         0.097927      0.000000      0.221992
    -19.94223      0.00000     37.74670         0.101960     -0.000000      0.217362
    -15.60417      2.37830     42.43978         0.430087      0.000000     -0.177352
 -----------------------------------------------------------------------------------
    total drift:                               15.760016      0.000000      8.326204


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -477.57373122 eV

  energy  without entropy=     -477.55773055  energy(sigma->0) =     -477.56573089
 


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


    POTLOK:  cpu time      1.1823: real time      1.1911


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


 writing wavefunctions
     LOOP+:  cpu time  33478.8863: real time  33784.2881
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   616493. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     123125. kBytes
   fftplans  :      78234. kBytes
   grid      :     138091. kBytes
   one-center:         55. kBytes
   wavefun   :     246988. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    33556.473
                            User time (sec):    33086.910
                          System time (sec):      469.561
                         Elapsed time (sec):    33862.890
  
                   Maximum memory used (kb):     1177948.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      4158479
                          Major page faults:          119
                 Voluntary context switches:         1403
