 vasp.6.4.1 05Apr23 (build Feb  4 2025 17:28:06) complex                         
 executed on             LinuxGNU date 2025.03.29  15:22:06
 running   64 mpi-ranks, with    1 threads/rank, on    1 nodes
 distrk:  each k-point on   32 cores,    2 groups
 distr:  one band on NCORE=   8 cores,    4 groups


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


 INCAR:
   NPAR = 4
   KPAR = 2
   GGA = PE
   IVDW = 12
   LDIPOL = .TRUE.
   IDIPOL = 3
   DIPOL = 0.5 0.5 0.5
   IBRION = -1
   LWAVE = TRUE
   LCHARG = TRUE
   ENCUT = 900.000     	
   EDIFF = 1.0e-06
   SIGMA = 0.1
   PREC = Accurate
   ISMEAR = 0
   NSW = 0
   ISTART = 1
   ICHARG = 1
   NELM = 600
   AMIN = 0.01

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

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


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.618-  35 1.09  50 1.16
   2  0.000  0.333  0.572-  38 1.09  70 1.16
   3  0.500  0.500  0.618-  39 1.09  49 1.16
   4  0.000  0.000  0.480-  32 1.09  62 1.16
   5  0.500  0.500  0.480-  34 1.09  65 1.16
   6  0.000  0.333  0.433-  33 1.09  58 1.16
   7  0.500  0.167  0.526-  25 1.09  69 1.16
   8  0.500  0.167  0.456-  40 1.09  63 1.16
   9  0.000  0.000  0.410-  41 1.09  56 1.16
  10  0.000  0.333  0.503-  30 1.09  64 1.16
  11  0.000  0.667  0.456-  43 1.09  60 1.16
  12  0.500  0.833  0.433-  44 1.09  61 1.16
  13  0.500  0.500  0.549-  27 1.09  55 1.16
  14  0.000  0.667  0.595-  48 1.09  71 1.16
  15  0.500  0.167  0.387-  36 1.09  57 1.16
  16  0.500  0.833  0.572-  37 1.09  53 1.16
  17  0.000  0.667  0.526-  29 1.09  66 1.16
  18  0.000  0.000  0.549-  26 1.09  68 1.16
  19  0.000  0.333  0.641-  47 1.09  52 1.16
  20  0.000  0.667  0.664-  45 1.09  67 1.16
  21  0.500  0.833  0.503-  28 1.09  54 1.16
  22  0.500  0.500  0.410-  46 1.09  59 1.16
  23  0.500  0.167  0.595-  31 1.09  51 1.16
  24  0.500  0.833  0.641-  42 1.09  72 1.16
  25  0.500  0.167  0.544-   7 1.09
  26  0.000  0.000  0.567-  18 1.09
  27  0.500  0.500  0.567-  13 1.09
  28  0.500  0.833  0.520-  21 1.09
  29  0.000  0.667  0.544-  17 1.09
  30  0.000  0.333  0.520-  10 1.09
  31  0.500  0.167  0.613-  23 1.09
  32  0.000  0.000  0.497-   4 1.09
  33  0.000  0.333  0.451-   6 1.09
  34  0.500  0.500  0.497-   5 1.09
  35  0.000  0.000  0.636-   1 1.09
  36  0.500  0.167  0.405-  15 1.09
  37  0.500  0.833  0.590-  16 1.09
  38  0.000  0.333  0.590-   2 1.09
  39  0.500  0.500  0.636-   3 1.09
  40  0.500  0.167  0.474-   8 1.09
  41  0.000  0.000  0.428-   9 1.09
  42  0.500  0.833  0.659-  24 1.09
  43  0.000  0.667  0.474-  11 1.09
  44  0.500  0.833  0.451-  12 1.09
  45  0.000  0.667  0.682-  20 1.09
  46  0.500  0.500  0.428-  22 1.09
  47  0.000  0.333  0.659-  19 1.09
  48  0.000  0.667  0.613-  14 1.09
  49  0.500  0.500  0.599-   3 1.16
  50  0.000  0.000  0.599-   1 1.16
  51  0.500  0.167  0.576-  23 1.16
  52  0.000  0.333  0.622-  19 1.16
  53  0.500  0.833  0.553-  16 1.16
  54  0.500  0.833  0.484-  21 1.16
  55  0.500  0.500  0.530-  13 1.16
  56  0.000  0.000  0.391-   9 1.16
  57  0.500  0.167  0.368-  15 1.16
  58  0.000  0.333  0.414-   6 1.16
  59  0.500  0.500  0.391-  22 1.16
  60  0.000  0.667  0.437-  11 1.16
  61  0.500  0.833  0.414-  12 1.16
  62  0.000  0.000  0.461-   4 1.16
  63  0.500  0.167  0.437-   8 1.16
  64  0.000  0.333  0.484-  10 1.16
  65  0.500  0.500  0.461-   5 1.16
  66  0.000  0.667  0.507-  17 1.16
  67  0.000  0.667  0.646-  20 1.16
  68  0.000  0.000  0.530-  18 1.16
  69  0.500  0.167  0.507-   7 1.16
  70  0.000  0.333  0.553-   2 1.16
  71  0.000  0.667  0.576-  14 1.16
  72  0.500  0.833  0.622-  24 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =    14.8881828884
 B/A-ratio  =     0.2699207883
 C/A-ratio  =     3.9453792573
 COS(beta)  =    -0.0438199317
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  14.8881828884,   0.0000000000)
 A2 = (  -4.0186300621,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,  -2.5739621026,  58.6831054272)


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 :    3511.0160

  direct lattice vectors                    reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000 -0.000000000
     0.000000000 14.888182888  0.000000000    -0.000000000  0.067167364  0.019986779
     0.000000000-17.462144991 58.683105427     0.000000000  0.000000000  0.017040680

  length of vectors
     4.018630062 14.888182888 61.226084068     0.248841019  0.070078000  0.017040680

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.618226274
     0.000000000  0.333333333  0.571990827
     0.500000000  0.500000000  0.618226274
     0.000000000  0.000000000  0.479519933
     0.500000000  0.500000000  0.479519933
     0.000000000  0.333333333  0.433284486
     0.500000000  0.166666667  0.525755380
     0.500000000  0.166666667  0.456402210
     0.000000000  0.000000000  0.410166763
     0.000000000  0.333333333  0.502637657
     0.000000000  0.666666667  0.456402210
     0.500000000  0.833333333  0.433284486
     0.500000000  0.500000000  0.548873104
     0.000000000  0.666666667  0.595108550
     0.500000000  0.166666667  0.387049040
     0.500000000  0.833333333  0.571990827
     0.000000000  0.666666667  0.525755380
     0.000000000  0.000000000  0.548873104
     0.000000000  0.333333333  0.641343997
     0.000000000  0.666666667  0.664461721
     0.500000000  0.833333333  0.502637657
     0.500000000  0.500000000  0.410166763
     0.500000000  0.166666667  0.595108550
     0.500000000  0.833333333  0.641343997
     0.500000000  0.166666667  0.543597790
     0.000000000  0.000000000  0.566715514
     0.500000000  0.500000000  0.566715514
     0.500000000  0.833333333  0.520480067
     0.000000000  0.666666667  0.543597790
     0.000000000  0.333333333  0.520480067
     0.500000000  0.166666667  0.612950960
     0.000000000  0.000000000  0.497362343
     0.000000000  0.333333333  0.451126896
     0.500000000  0.500000000  0.497362343
     0.000000000  0.000000000  0.636068684
     0.500000000  0.166666667  0.404891450
     0.500000000  0.833333333  0.589833237
     0.000000000  0.333333333  0.589833237
     0.500000000  0.500000000  0.636068684
     0.500000000  0.166666667  0.474244620
     0.000000000  0.000000000  0.428009173
     0.500000000  0.833333333  0.659186407
     0.000000000  0.666666667  0.474244620
     0.500000000  0.833333333  0.451126896
     0.000000000  0.666666667  0.682304131
     0.500000000  0.500000000  0.428009173
     0.000000000  0.333333333  0.659186407
     0.000000000  0.666666667  0.612950960
     0.500000000  0.500000000  0.599281362
     0.000000000  0.000000000  0.599281362
     0.500000000  0.166666667  0.576163639
     0.000000000  0.333333333  0.622399086
     0.500000000  0.833333333  0.553045916
     0.500000000  0.833333333  0.483692745
     0.500000000  0.500000000  0.529928192
     0.000000000  0.000000000  0.391221852
     0.500000000  0.166666667  0.368104128
     0.000000000  0.333333333  0.414339575
     0.500000000  0.500000000  0.391221852
     0.000000000  0.666666667  0.437457298
     0.500000000  0.833333333  0.414339575
     0.000000000  0.000000000  0.460575022
     0.500000000  0.166666667  0.437457298
     0.000000000  0.333333333  0.483692745
     0.500000000  0.500000000  0.460575022
     0.000000000  0.666666667  0.506810469
     0.000000000  0.666666667  0.645516809
     0.000000000  0.000000000  0.529928192
     0.500000000  0.166666667  0.506810469
     0.000000000  0.333333333  0.553045916
     0.000000000  0.666666667  0.576163639
     0.500000000  0.833333333  0.622399086

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

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.049768204  0.000000000 -0.000000000     0.200000000  0.000000000  0.000000000
    -0.000000000  0.013433473  0.003997356     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.017040680     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.014015600  0.017040680

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.200000  0.000000      2.000000
  0.200000  0.200000  0.000000      4.000000
  0.400000  0.200000  0.000000      4.000000
  0.000000  0.400000  0.000000      2.000000
  0.200000  0.400000  0.000000      4.000000
  0.400000  0.400000  0.000000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.049768  0.000000  0.000000      2.000000
  0.099536  0.000000  0.000000      2.000000
  0.000000  0.013433  0.003997      2.000000
  0.049768  0.013433  0.003997      4.000000
  0.099536  0.013433  0.003997      4.000000
  0.000000  0.026867  0.007995      2.000000
  0.049768  0.026867  0.007995      4.000000
  0.099536  0.026867  0.007995      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=  12816
   dimension x,y,z NGX =    40 NGY =  150 NGZ =  600
   dimension x,y,z NGXF=    80 NGYF=  300 NGZF= 1200
   support grid    NGXF=    80 NGYF=  300 NGZF= 1200
   ions per type =              24  24  24
   NGX,Y,Z   is equivalent  to a cutoff of  16.55, 16.75, 16.29 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.10, 33.50, 32.58 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  H  N                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u.   9.83 36.42149.77*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    600;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

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

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

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.10  broadening in eV -4-tet -1-fermi 0-gaus

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      48.76       329.08
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.669372  1.264930  6.096214  0.448059
  Thomas-Fermi vector in A             =   1.744567
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            40
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.10


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


  energy-cutoff  :      900.00
  volume of cell :     3511.02
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000 -0.000000000
     0.000000000 14.888182888  0.000000000    -0.000000000  0.067167364  0.019986779
     0.000000000-17.462144991 58.683105427     0.000000000  0.000000000  0.017040680

  length of vectors
     4.018630062 14.888182888 61.226084068     0.248841019  0.070078000  0.017040680


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     3024.02
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000 -0.000000000
     0.000000000 14.888182888  0.000000000    -0.000000000  0.067167364  0.019986779
     0.000000000-15.040034763 50.543386627     0.000000000  0.000000000  0.019784982

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.04976820  0.00000000  0.00000000       0.080
   0.09953641  0.00000000  0.00000000       0.080
   0.00000000  0.01343347  0.00399736       0.080
   0.04976820  0.01343347  0.00399736       0.160
   0.09953641  0.01343347  0.00399736       0.160
   0.00000000  0.02686695  0.00799471       0.080
   0.04976820  0.02686695  0.00799471       0.160
   0.09953641  0.02686695  0.00799471       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  0.61822627
   0.00000000  0.33333333  0.57199083
   0.50000000  0.50000000  0.61822627
   0.00000000  0.00000000  0.47951993
   0.50000000  0.50000000  0.47951993
   0.00000000  0.33333333  0.43328449
   0.50000000  0.16666667  0.52575538
   0.50000000  0.16666667  0.45640221
   0.00000000  0.00000000  0.41016676
   0.00000000  0.33333333  0.50263766
   0.00000000  0.66666667  0.45640221
   0.50000000  0.83333333  0.43328449
   0.50000000  0.50000000  0.54887310
   0.00000000  0.66666667  0.59510855
   0.50000000  0.16666667  0.38704904
   0.50000000  0.83333333  0.57199083
   0.00000000  0.66666667  0.52575538
   0.00000000  0.00000000  0.54887310
   0.00000000  0.33333333  0.64134400
   0.00000000  0.66666667  0.66446172
   0.50000000  0.83333333  0.50263766
   0.50000000  0.50000000  0.41016676
   0.50000000  0.16666667  0.59510855
   0.50000000  0.83333333  0.64134400
   0.50000000  0.16666667  0.54359779
   0.00000000  0.00000000  0.56671551
   0.50000000  0.50000000  0.56671551
   0.50000000  0.83333333  0.52048007
   0.00000000  0.66666667  0.54359779
   0.00000000  0.33333333  0.52048007
   0.50000000  0.16666667  0.61295096
   0.00000000  0.00000000  0.49736234
   0.00000000  0.33333333  0.45112690
   0.50000000  0.50000000  0.49736234
   0.00000000  0.00000000  0.63606868
   0.50000000  0.16666667  0.40489145
   0.50000000  0.83333333  0.58983324
   0.00000000  0.33333333  0.58983324
   0.50000000  0.50000000  0.63606868
   0.50000000  0.16666667  0.47424462
   0.00000000  0.00000000  0.42800917
   0.50000000  0.83333333  0.65918641
   0.00000000  0.66666667  0.47424462
   0.50000000  0.83333333  0.45112690
   0.00000000  0.66666667  0.68230413
   0.50000000  0.50000000  0.42800917
   0.00000000  0.33333333  0.65918641
   0.00000000  0.66666667  0.61295096
   0.50000000  0.50000000  0.59928136
   0.00000000  0.00000000  0.59928136
   0.50000000  0.16666667  0.57616364
   0.00000000  0.33333333  0.62239909
   0.50000000  0.83333333  0.55304592
   0.50000000  0.83333333  0.48369275
   0.50000000  0.50000000  0.52992819
   0.00000000  0.00000000  0.39122185
   0.50000000  0.16666667  0.36810413
   0.00000000  0.33333333  0.41433958
   0.50000000  0.50000000  0.39122185
   0.00000000  0.66666667  0.43745730
   0.50000000  0.83333333  0.41433958
   0.00000000  0.00000000  0.46057502
   0.50000000  0.16666667  0.43745730
   0.00000000  0.33333333  0.48369275
   0.50000000  0.50000000  0.46057502
   0.00000000  0.66666667  0.50681047
   0.00000000  0.66666667  0.64551681
   0.00000000  0.00000000  0.52992819
   0.50000000  0.16666667  0.50681047
   0.00000000  0.33333333  0.55304592
   0.00000000  0.66666667  0.57616364
   0.50000000  0.83333333  0.62239909
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000-10.79555683 36.27943760
   0.00000000 -5.02545912 33.56619800
   2.00931503 -3.35146539 36.27943760
   0.00000000 -8.37344660 28.13971880
   2.00931503 -0.92935516 28.13971880
   0.00000000 -2.60334890 25.42647920
   2.00931503 -6.69945286 30.85295840
   2.00931503 -5.48839775 26.78309900
   0.00000000 -7.16239149 24.06985940
   0.00000000 -3.81440401 29.49633860
   0.00000000  1.95569370 26.78309900
   2.00931503  4.84074255 25.42647920
   2.00931503 -2.14041027 32.20957820
   0.00000000 -0.46641653 34.92281780
   2.00931503 -4.27734263 22.71323960
   2.00931503  2.41863232 33.56619800
   0.00000000  0.74463858 30.85295840
   0.00000000 -9.58450172 32.20957820
   0.00000000 -6.23651424 37.63605740
   0.00000000 -1.67747165 38.99267720
   2.00931503  3.62968743 29.49633860
   2.00931503  0.28169996 24.06985940
   2.00931503 -7.91050798 34.92281780
   2.00931503  1.20757721 37.63605740
   2.00931503 -7.01101961 31.90000643
   0.00000000 -9.89606847 33.25662623
   2.00931503 -2.45197702 33.25662623
   2.00931503  3.31812068 30.54338663
   0.00000000  0.43307183 31.90000643
   0.00000000 -4.12597076 30.54338663
   2.00931503 -8.22207473 35.96986583
   0.00000000 -8.68501335 29.18676683
   0.00000000 -2.91491565 26.47352723
   2.00931503 -1.24092191 29.18676683
   0.00000000-11.10712358 37.32648563
   2.00931503 -4.58890938 23.76028763
   2.00931503  2.10706557 34.61324603
   0.00000000 -5.33702587 34.61324603
   2.00931503 -3.66303214 37.32648563
   2.00931503 -5.79996450 27.83014703
   0.00000000 -7.47395824 25.11690743
   2.00931503  0.89601046 38.68310543
   0.00000000  1.64412695 27.83014703
   2.00931503  4.52917580 26.47352723
   0.00000000 -1.98903840 40.03972523
   2.00931503 -0.02986679 25.11690743
   0.00000000 -6.54808099 38.68310543
   0.00000000 -0.77798328 35.96986583
   2.00931503 -3.02064660 35.16769137
   0.00000000-10.46473804 35.16769137
   2.00931503 -7.57968919 33.81107157
   0.00000000 -5.90569545 36.52431117
   2.00931503  2.74945111 32.45445177
   2.00931503  3.96050622 28.38459237
   2.00931503 -1.80959148 31.09783197
   0.00000000 -6.83157270 22.95811317
   2.00931503 -3.94652384 21.60149337
   0.00000000 -2.27253011 24.31473297
   2.00931503  0.61251875 22.95811317
   0.00000000  2.28651249 25.67135277
   2.00931503  5.17156134 24.31473297
   0.00000000 -8.04262781 27.02797257
   2.00931503 -5.15757896 25.67135277
   0.00000000 -3.48358522 28.38459237
   2.00931503 -0.59853637 27.02797257
   0.00000000  1.07545737 29.74121217
   0.00000000 -1.34665286 37.88093097
   0.00000000 -9.25368293 31.09783197
   2.00931503 -6.36863407 29.74121217
   0.00000000 -4.69464033 32.45445177
   0.00000000 -0.13559774 33.81107157
   2.00931503  1.53839600 36.52431117
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  215179
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:  215156
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:  215368
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:  215153
 k-point   5 :   0.2000 0.2000 0.0000  plane waves:  215121
 k-point   6 :   0.4000 0.2000 0.0000  plane waves:  215403
 k-point   7 :   0.0000 0.4000 0.0000  plane waves:  215150
 k-point   8 :   0.2000 0.4000 0.0000  plane waves:  215130
 k-point   9 :   0.4000 0.4000 0.0000  plane waves:  215416

 maximum and minimum number of plane-waves per node :     26971    26840

 maximum number of plane-waves:    215416
 maximum index in each direction: 
   IXMAX=    9   IYMAX=   36   IZMAX=  149
   IXMIN=  -10   IYMIN=  -36   IZMIN= -149


 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   398675. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      77575. kBytes
   fftplans  :      48335. kBytes
   grid      :      87218. kBytes
   one-center:         27. kBytes
   wavefun   :     155520. kBytes
 
     INWAV:  cpu time     14.4908: real time     14.5865
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 73   NGZ =299
  (NGX  = 80   NGY  =300   NGZ  =***)
  gives a total of 414713 points

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


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


 Maximum index for augmentation-charges           651 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.117
 Maximum number of real-space cells 9x 3x 1
 Maximum number of reciprocal cells 1x 3x10

    FEWALD:  cpu time      0.0086: real time      0.0086


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




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


    POTLOK:  cpu time      0.3386: real time      0.3423
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time     19.5746: real time     19.7616
       DOS:  cpu time      0.0021: real time      0.0025
    CHARGE:  cpu time      0.8422: real time      0.8512
    MIXING:  cpu time      0.0178: real time      0.0182
    --------------------------------------------
      LOOP:  cpu time     20.7792: real time     20.9797

 eigenvalue-minimisations  :  3512
 total energy-change (2. order) : 0.8519009E+03  (-0.5775602E+03)
 number of electron     240.0000002 magnetization 
 augmentation part        2.9496336 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.000733      0.002462 electrons x Angstroem
 Tr[quadrupol]     -5123.602190

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.035151 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11664E+02    rms(broyden)= 0.11664E+02
  rms(prec ) = 0.12895E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        73.00551952
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -222407.94801775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       811.40015718
  PAW double counting   =      7574.13133027    -7616.59375470
  entropy T*S    EENTRO =        -0.09725196
  eigenvalues    EBANDS =     -2312.51833471
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       851.90091893 eV

  energy without entropy =      851.99817089  energy(sigma->0) =      851.94954491


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




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


    POTLOK:  cpu time      0.3530: real time      0.3556
    SETDIJ:  cpu time      0.0025: real time      0.0026
     EDDAV:  cpu time     24.1784: real time     24.4160
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.8445: real time      0.8522
    MIXING:  cpu time      0.0162: real time      0.0165
    --------------------------------------------
      LOOP:  cpu time     25.3957: real time     25.6439

 eigenvalue-minimisations  :  4680
 total energy-change (2. order) :-0.9579630E+03  (-0.1579978E+04)
 number of electron     240.0000003 magnetization 
 augmentation part        4.8317180 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.617594     -2.075478 electrons x Angstroem
 Tr[quadrupol]     -4974.161249

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.130659 eV
 added-field ion interaction         29.628417 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42491E+01    rms(broyden)= 0.42491E+01
  rms(prec ) = 0.45471E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8686
  0.8686

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       102.53842846
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -220732.28175367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       768.70358644
  PAW double counting   =     15288.71276373   -15328.70038728
  entropy T*S    EENTRO =        -0.06264791
  eigenvalues    EBANDS =     -4935.49333706
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -106.06207621 eV

  energy without entropy =     -105.99942830  energy(sigma->0) =     -106.03075225


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




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


    POTLOK:  cpu time      0.3563: real time      0.3585
    SETDIJ:  cpu time      0.0024: real time      0.0024
     EDDAV:  cpu time     20.8471: real time     21.0707
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.8281: real time      0.8357
    MIXING:  cpu time      0.0162: real time      0.0164
    --------------------------------------------
      LOOP:  cpu time     22.0512: real time     22.2847

 eigenvalue-minimisations  :  3832
 total energy-change (2. order) :-0.4919729E+03  (-0.5967766E+03)
 number of electron     240.0000003 magnetization 
 augmentation part        8.6290760 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.714480     -2.401074 electrons x Angstroem
 Tr[quadrupol]     -4960.066717

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174869 eV
 added-field ion interaction         34.276441 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64160E+01    rms(broyden)= 0.64159E+01
  rms(prec ) = 0.65035E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6444
  0.6444  0.6444

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       107.14224235
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -220684.97532357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       773.74469001
  PAW double counting   =     17864.34553748   -17905.93690966
  entropy T*S    EENTRO =        -0.00000163
  eigenvalues    EBANDS =     -5482.87645201
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -598.03494593 eV

  energy without entropy =     -598.03494431  energy(sigma->0) =     -598.03494512


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




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


    POTLOK:  cpu time      0.3570: real time      0.3595
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time     19.0685: real time     19.2660
       DOS:  cpu time      0.0006: real time      0.0007
    CHARGE:  cpu time      0.8106: real time      0.8178
    MIXING:  cpu time      0.0175: real time      0.0179
    --------------------------------------------
      LOOP:  cpu time     20.2568: real time     20.4644

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) : 0.1887459E+02  (-0.5466660E+02)
 number of electron     240.0000002 magnetization 
 augmentation part        8.7546134 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.737692     -2.479079 electrons x Angstroem
 Tr[quadrupol]     -4962.916954

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.186416 eV
 added-field ion interaction         35.389998 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51222E+01    rms(broyden)= 0.51222E+01
  rms(prec ) = 0.51925E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6929
  0.7108  0.6839  0.6839

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       108.24425254
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -220953.35703278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       790.04108279
  PAW double counting   =     17784.82551164   -17828.96499056
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5210.47044801
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -579.16035329 eV

  energy without entropy =     -579.16035329  energy(sigma->0) =     -579.16035329


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




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


    POTLOK:  cpu time      0.3591: real time      0.3614
    SETDIJ:  cpu time      0.0023: real time      0.0023
     EDDAV:  cpu time     19.9882: real time     20.1835
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.8080: real time      0.8158
    MIXING:  cpu time      0.0159: real time      0.0160
    --------------------------------------------
      LOOP:  cpu time     21.1739: real time     21.3795

 eigenvalue-minimisations  :  3640
 total energy-change (2. order) : 0.4175051E+02  (-0.5721387E+01)
 number of electron     240.0000002 magnetization 
 augmentation part        8.2952868 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.753522     -2.532278 electrons x Angstroem
 Tr[quadrupol]     -4966.585221

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.194502 eV
 added-field ion interaction         36.149444 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38161E+01    rms(broyden)= 0.38161E+01
  rms(prec ) = 0.38737E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9320
  1.1446  1.1446  0.7193  0.7193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       108.99561220
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -221234.64514131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       806.24155765
  PAW double counting   =     18289.98159069   -18336.26082264
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4902.24391029
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -537.40984261 eV

  energy without entropy =     -537.40984261  energy(sigma->0) =     -537.40984261


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




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


    POTLOK:  cpu time      0.3573: real time      0.3598
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     19.7003: real time     19.8922
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.8128: real time      0.8209
    MIXING:  cpu time      0.0169: real time      0.0170
    --------------------------------------------
      LOOP:  cpu time     20.8925: real time     21.0951

 eigenvalue-minimisations  :  3576
 total energy-change (2. order) : 0.4681476E+02  (-0.1068333E+02)
 number of electron     240.0000001 magnetization 
 augmentation part        7.3541072 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.792867     -2.664501 electrons x Angstroem
 Tr[quadrupol]     -4975.153777

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.215345 eV
 added-field ion interaction         38.036988 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15759E+01    rms(broyden)= 0.15759E+01
  rms(prec ) = 0.16221E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0367
  1.2668  1.2668  0.9492  0.9492  0.7512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.86231423
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -221795.27488383
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       838.10543410
  PAW double counting   =     19387.46660431   -19437.48738625
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4324.78843789
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -490.59508423 eV

  energy without entropy =     -490.59508423  energy(sigma->0) =     -490.59508423


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




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


    POTLOK:  cpu time      0.3659: real time      0.3682
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time     20.5347: real time     20.7331
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.8166: real time      0.8239
    MIXING:  cpu time      0.0183: real time      0.0184
    --------------------------------------------
      LOOP:  cpu time     21.7385: real time     21.9468

 eigenvalue-minimisations  :  3760
 total energy-change (2. order) : 0.9320670E+01  (-0.4411254E+01)
 number of electron     240.0000001 magnetization 
 augmentation part        6.7958172 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.842690     -2.831934 electrons x Angstroem
 Tr[quadrupol]     -4981.199970

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.243259 eV
 added-field ion interaction         40.427172 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11138E+01    rms(broyden)= 0.11138E+01
  rms(prec ) = 0.11505E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0854
  1.3849  1.3849  1.1061  1.1061  0.7651  0.7651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       113.22458424
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -222092.03620812
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.49080620
  PAW double counting   =     20815.84373220   -20867.03943603
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4036.27916337
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -481.27441379 eV

  energy without entropy =     -481.27441379  energy(sigma->0) =     -481.27441379


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




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


    POTLOK:  cpu time      0.3676: real time      0.3780
    SETDIJ:  cpu time      0.0037: real time      0.0038
     EDDAV:  cpu time     21.6112: real time     21.8514
       DOS:  cpu time      0.0019: real time      0.0020
    CHARGE:  cpu time      0.8271: real time      0.8350
    MIXING:  cpu time      0.0171: real time      0.0173
    --------------------------------------------
      LOOP:  cpu time     22.8287: real time     23.0874

 eigenvalue-minimisations  :  3776
 total energy-change (2. order) : 0.3757657E+01  (-0.1808489E+01)
 number of electron     240.0000001 magnetization 
 augmentation part        7.1117113 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.875120     -2.940920 electrons x Angstroem
 Tr[quadrupol]     -4981.976507

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.262342 eV
 added-field ion interaction         41.982995 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51853E+00    rms(broyden)= 0.51853E+00
  rms(prec ) = 0.58158E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0984
  1.5316  1.5316  1.1171  1.1171  0.8535  0.8535  0.6845

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.76132299
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -221998.01056836
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       847.90355187
  PAW double counting   =     21284.78752487   -21334.69677549
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4122.78308336
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -477.51675638 eV

  energy without entropy =     -477.51675638  energy(sigma->0) =     -477.51675638


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




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


    POTLOK:  cpu time      0.3624: real time      0.3668
    SETDIJ:  cpu time      0.0031: real time      0.0032
     EDDAV:  cpu time     20.2277: real time     20.4335
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.8163: real time      0.8238
    MIXING:  cpu time      0.0180: real time      0.0182
    --------------------------------------------
      LOOP:  cpu time     21.4278: real time     21.6459

 eigenvalue-minimisations  :  3720
 total energy-change (2. order) : 0.1584851E+01  (-0.2798760E+00)
 number of electron     240.0000001 magnetization 
 augmentation part        7.1439461 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.911380     -3.062774 electrons x Angstroem
 Tr[quadrupol]     -4984.273444

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.284533 eV
 added-field ion interaction         43.722519 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40476E+00    rms(broyden)= 0.40475E+00
  rms(prec ) = 0.47486E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1248
  1.7159  1.7159  1.1727  1.1727  0.8849  0.8849  0.7258  0.7258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.47865682
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -222037.25553320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       849.26229785
  PAW double counting   =     21508.84717291   -21558.64988618
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4085.13588452
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -475.93190522 eV

  energy without entropy =     -475.93190522  energy(sigma->0) =     -475.93190522


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




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


    POTLOK:  cpu time      0.3668: real time      0.3691
    SETDIJ:  cpu time      0.0041: real time      0.0042
     EDDAV:  cpu time     20.4966: real time     20.7030
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.8196: real time      0.8269
    MIXING:  cpu time      0.0173: real time      0.0174
    --------------------------------------------
      LOOP:  cpu time     21.7052: real time     21.9214

 eigenvalue-minimisations  :  3744
 total energy-change (2. order) : 0.1461417E+01  (-0.1421413E+00)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0257224 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.949757     -3.191744 electrons x Angstroem
 Tr[quadrupol]     -4987.082286

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.309000 eV
 added-field ion interaction         45.563631 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20581E+00    rms(broyden)= 0.20581E+00
  rms(prec ) = 0.30453E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1870
  1.9948  1.9948  1.2141  1.2141  0.9460  0.9460  0.8068  0.8068  0.7593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       118.29530186
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -222108.00242217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       852.38032085
  PAW double counting   =     21571.80574923   -21621.78821758
  entropy T*S    EENTRO =        -0.00000009
  eigenvalues    EBANDS =     -4017.68249175
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.47048857 eV

  energy without entropy =     -474.47048848  energy(sigma->0) =     -474.47048852


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




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


    POTLOK:  cpu time      0.3629: real time      0.3651
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time     21.1095: real time     21.3148
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.8315: real time      0.8388
    MIXING:  cpu time      0.0179: real time      0.0180
    --------------------------------------------
      LOOP:  cpu time     22.3253: real time     22.5402

 eigenvalue-minimisations  :  3936
 total energy-change (2. order) : 0.1090991E+01  (-0.3886436E-01)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0064545 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.004197     -3.374693 electrons x Angstroem
 Tr[quadrupol]     -4990.636099

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.345438 eV
 added-field ion interaction         48.175310 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10772E+01    rms(broyden)= 0.10772E+01
  rms(prec ) = 0.11369E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0687
  1.9960  1.9960  1.2139  1.2139  0.9463  0.9463  0.8061  0.8061  0.7578  0.0047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       120.87054252
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -222150.17904663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.15269671
  PAW double counting   =     21601.67844380   -21651.47014491
  entropy T*S    EENTRO =        -0.14157849
  eigenvalues    EBANDS =     -3977.81168133
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.37949724 eV

  energy without entropy =     -473.23791875  energy(sigma->0) =     -473.30870800


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




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


    POTLOK:  cpu time      0.3642: real time      0.3670
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time     19.2554: real time     19.4358
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.8296: real time      0.8374
    MIXING:  cpu time      0.0178: real time      0.0180
    --------------------------------------------
      LOOP:  cpu time     20.4712: real time     20.6623

 eigenvalue-minimisations  :  3472
 total energy-change (2. order) : 0.2446487E+00  (-0.2510488E+00)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0185891 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.997384     -3.351799 electrons x Angstroem
 Tr[quadrupol]     -4990.550151

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.340767 eV
 added-field ion interaction         47.848480 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16058E+00    rms(broyden)= 0.16056E+00
  rms(prec ) = 0.25872E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0883
  2.2012  2.2012  1.2301  1.2301  0.9654  0.9654  0.8821  0.8821  0.7187  0.6238
  0.0713

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       120.54838314
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -222145.97758538
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       852.86443476
  PAW double counting   =     21587.30580872   -21637.08484567
  entropy T*S    EENTRO =        -0.01340729
  eigenvalues    EBANDS =     -3981.29890787
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.13484850 eV

  energy without entropy =     -473.12144122  energy(sigma->0) =     -473.12814486


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




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


    POTLOK:  cpu time      0.3611: real time      0.3634
    SETDIJ:  cpu time      0.0039: real time      0.0040
     EDDAV:  cpu time     19.9597: real time     20.1439
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.8291: real time      0.8366
    MIXING:  cpu time      0.0200: real time      0.0201
    --------------------------------------------
      LOOP:  cpu time     21.1760: real time     21.3703

 eigenvalue-minimisations  :  3632
 total energy-change (2. order) : 0.7870948E+00  (-0.2973117E-01)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0008835 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.036248     -3.482405 electrons x Angstroem
 Tr[quadrupol]     -4993.812357

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.367841 eV
 added-field ion interaction         49.712943 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40514E+00    rms(broyden)= 0.40514E+00
  rms(prec ) = 0.43747E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0003
  2.2007  2.2007  1.2306  1.2306  0.9658  0.9658  0.8823  0.8823  0.7199  0.6190
  0.0754  0.0305

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       122.38577183
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -222176.54695839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       852.95835859
  PAW double counting   =     21587.49389489   -21637.14993442
  entropy T*S    EENTRO =        -0.13420075
  eigenvalues    EBANDS =     -3951.87595651
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -472.34775366 eV

  energy without entropy =     -472.21355292  energy(sigma->0) =     -472.28065329


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




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


    POTLOK:  cpu time      0.3612: real time      0.3642
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     19.1613: real time     19.3553
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.8361: real time      0.8436
    MIXING:  cpu time      0.0192: real time      0.0194
    --------------------------------------------
      LOOP:  cpu time     20.3825: real time     20.5872

 eigenvalue-minimisations  :  3496
 total energy-change (2. order) : 0.9026900E-01  (-0.3725977E-01)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0311164 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.033904     -3.474529 electrons x Angstroem
 Tr[quadrupol]     -4993.990008

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.366179 eV
 added-field ion interaction         49.600506 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15820E+00    rms(broyden)= 0.15820E+00
  rms(prec ) = 0.20945E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9582
  2.2328  2.2328  1.2364  1.2364  0.9627  0.9627  0.8803  0.8803  0.7273  0.5567
  0.2410  0.2410  0.0660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       122.27499769
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -222177.82708790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       852.93059250
  PAW double counting   =     21585.70422696   -21635.35874330
  entropy T*S    EENTRO =        -0.08384812
  eigenvalues    EBANDS =     -3950.41889357
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -472.25748466 eV

  energy without entropy =     -472.17363654  energy(sigma->0) =     -472.21556060


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




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


    POTLOK:  cpu time      0.3588: real time      0.3610
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time     20.2531: real time     20.4479
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.8272: real time      0.8345
    MIXING:  cpu time      0.0188: real time      0.0196
    --------------------------------------------
      LOOP:  cpu time     21.4620: real time     21.6671

 eigenvalue-minimisations  :  3696
 total energy-change (2. order) : 0.1431344E+00  (-0.3702864E-01)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0396021 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.039285     -3.492610 electrons x Angstroem
 Tr[quadrupol]     -4995.348312

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.370000 eV
 added-field ion interaction         49.858628 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16224E+00    rms(broyden)= 0.16224E+00
  rms(prec ) = 0.23502E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0027
  2.3873  2.3873  1.2418  1.2418  1.0820  1.0820  0.9251  0.8534  0.8534  0.6279
  0.6279  0.5030  0.1595  0.0654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       122.52929840
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -222189.02686593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       852.79667555
  PAW double counting   =     21566.10287432   -21615.74521148
  entropy T*S    EENTRO =        -0.04225801
  eigenvalues    EBANDS =     -3939.25013423
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -472.11435028 eV

  energy without entropy =     -472.07209227  energy(sigma->0) =     -472.09322128


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




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


    POTLOK:  cpu time      0.3628: real time      0.3650
    SETDIJ:  cpu time      0.0024: real time      0.0024
     EDDAV:  cpu time     20.2366: real time     20.4350
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.8394: real time      0.8473
    MIXING:  cpu time      0.0201: real time      0.0204
    --------------------------------------------
      LOOP:  cpu time     21.4628: real time     21.6716

 eigenvalue-minimisations  :  3760
 total energy-change (2. order) : 0.2835492E+00  (-0.6848754E-01)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9847112 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.063461     -3.573857 electrons x Angstroem
 Tr[quadrupol]     -4999.342786

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.387415 eV
 added-field ion interaction         51.018461 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56795E+00    rms(broyden)= 0.56795E+00
  rms(prec ) = 0.61384E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9419
  2.3898  2.3898  1.2414  1.2414  1.0795  1.0795  0.9303  0.8518  0.8518  0.6303
  0.6303  0.5547  0.1593  0.0654  0.0330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.67171708
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -222233.23679758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.29551411
  PAW double counting   =     21545.04341749   -21594.71778548
  entropy T*S    EENTRO =        -0.19481700
  eigenvalues    EBANDS =     -3896.21332076
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -471.83080104 eV

  energy without entropy =     -471.63598404  energy(sigma->0) =     -471.73339254


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




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


    POTLOK:  cpu time      0.3761: real time      0.3796
    SETDIJ:  cpu time      0.0026: real time      0.0027
     EDDAV:  cpu time     18.5382: real time     18.7179
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.8323: real time      0.8399
    MIXING:  cpu time      0.0191: real time      0.0192
    --------------------------------------------
      LOOP:  cpu time     19.7699: real time     19.9610

 eigenvalue-minimisations  :  3336
 total energy-change (2. order) : 0.1089735E+00  (-0.6959658E-01)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0119233 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.058541     -3.557323 electrons x Angstroem
 Tr[quadrupol]     -4999.263073

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.383839 eV
 added-field ion interaction         50.782441 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17836E+00    rms(broyden)= 0.17835E+00
  rms(prec ) = 0.21389E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9027
  2.4184  2.4184  1.2431  1.2431  1.0785  1.0785  0.9589  0.8333  0.8333  0.6642
  0.6642  0.4664  0.1888  0.1888  0.0654  0.0994

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.43927248
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -222231.42042338
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.20961521
  PAW double counting   =     21546.26337633   -21595.93442061
  entropy T*S    EENTRO =        -0.09739358
  eigenvalues    EBANDS =     -3897.70312513
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -471.72182759 eV

  energy without entropy =     -471.62443401  energy(sigma->0) =     -471.67313080


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




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


    POTLOK:  cpu time      0.3590: real time      0.3623
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     20.5272: real time     20.7245
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.8276: real time      0.8351
    MIXING:  cpu time      0.0221: real time      0.0223
    --------------------------------------------
      LOOP:  cpu time     21.7404: real time     21.9487

 eigenvalue-minimisations  :  3776
 total energy-change (2. order) :-0.6133893E-02  (-0.3031632E-01)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0261151 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.055031     -3.545526 electrons x Angstroem
 Tr[quadrupol]     -4999.774012

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.381297 eV
 added-field ion interaction         50.614031 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19864E+00    rms(broyden)= 0.19864E+00
  rms(prec ) = 0.25516E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9578
  2.6225  2.6225  1.2278  1.2278  1.4933  1.0816  1.0816  0.8545  0.8545  0.6997
  0.6997  0.6021  0.6021  0.3054  0.1656  0.0654  0.0762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.27340416
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -222233.33355537
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.01594166
  PAW double counting   =     21546.01315041   -21595.66824562
  entropy T*S    EENTRO =        -0.04880191
  eigenvalues    EBANDS =     -3895.50112590
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -471.72796148 eV

  energy without entropy =     -471.67915957  energy(sigma->0) =     -471.70356052


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




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


    POTLOK:  cpu time      0.3637: real time      0.3660
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time     19.9466: real time     20.1355
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.8405: real time      0.8480
    MIXING:  cpu time      0.0227: real time      0.0231
    --------------------------------------------
      LOOP:  cpu time     21.1773: real time     21.3766

 eigenvalue-minimisations  :  3632
 total energy-change (2. order) : 0.1379893E+00  (-0.7872360E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0175658 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.059774     -3.561466 electrons x Angstroem
 Tr[quadrupol]     -5002.897200

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.384733 eV
 added-field ion interaction         50.841578 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21191E+00    rms(broyden)= 0.21191E+00
  rms(prec ) = 0.24735E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9977
  3.0168  3.0168  1.2274  1.2274  1.2473  1.2473  1.2341  0.8991  0.8991  0.7858
  0.7858  0.6222  0.6222  0.5122  0.3072  0.1656  0.0654  0.0770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.49751532
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -222262.25968410
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.04604247
  PAW double counting   =     21550.60296293   -21600.24946757
  entropy T*S    EENTRO =        -0.09265786
  eigenvalues    EBANDS =     -3866.65595443
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -471.58997214 eV

  energy without entropy =     -471.49731429  energy(sigma->0) =     -471.54364322


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




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


    POTLOK:  cpu time      0.3645: real time      0.3671
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time     20.1964: real time     20.3824
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.8390: real time      0.8467
    MIXING:  cpu time      0.0199: real time      0.0201
    --------------------------------------------
      LOOP:  cpu time     21.4240: real time     21.6204

 eigenvalue-minimisations  :  3720
 total energy-change (2. order) : 0.5281837E-01  (-0.1186364E-01)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0284738 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.057111     -3.552516 electrons x Angstroem
 Tr[quadrupol]     -5005.288176

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.382802 eV
 added-field ion interaction         50.713810 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21721E+00    rms(broyden)= 0.21721E+00
  rms(prec ) = 0.26182E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9986
  3.1652  3.1652  1.2261  1.2261  1.4109  1.4109  1.0368  0.9013  0.9013  0.8173
  0.8173  0.7226  0.7226  0.4250  0.4250  0.2912  0.1657  0.0654  0.0770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.37167837
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -222280.76869589
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       852.81430585
  PAW double counting   =     21548.68841452   -21598.30718111
  entropy T*S    EENTRO =        -0.06620431
  eigenvalues    EBANDS =     -3847.79074230
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -471.53715378 eV

  energy without entropy =     -471.47094947  energy(sigma->0) =     -471.50405163


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




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


    POTLOK:  cpu time      0.3603: real time      0.3628
    SETDIJ:  cpu time      0.0042: real time      0.0043
     EDDAV:  cpu time     20.3342: real time     20.5266
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.8489: real time      0.8567
    MIXING:  cpu time      0.0210: real time      0.0211
    --------------------------------------------
      LOOP:  cpu time     21.5694: real time     21.7722

 eigenvalue-minimisations  :  3720
 total energy-change (2. order) : 0.3751056E-01  (-0.3110285E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0304697 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.053373     -3.539955 electrons x Angstroem
 Tr[quadrupol]     -5006.886187

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.380100 eV
 added-field ion interaction         50.534498 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21690E+00    rms(broyden)= 0.21690E+00
  rms(prec ) = 0.26240E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0452
  3.4769  3.4769  1.6199  1.6199  1.2301  1.2301  1.0650  0.9750  0.9750  0.8367
  0.8367  0.7427  0.7427  0.5076  0.5076  0.4400  0.3133  0.1656  0.0654  0.0770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.19506891
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -222294.45509521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       852.76235143
  PAW double counting   =     21548.59591119   -21598.20986603
  entropy T*S    EENTRO =        -0.06327139
  eigenvalues    EBANDS =     -3833.84601321
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -471.49964322 eV

  energy without entropy =     -471.43637183  energy(sigma->0) =     -471.46800752


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




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


    POTLOK:  cpu time      0.3632: real time      0.3656
    SETDIJ:  cpu time      0.0074: real time      0.0075
     EDDAV:  cpu time     20.3943: real time     20.6026
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.8454: real time      0.8529
    MIXING:  cpu time      0.0215: real time      0.0216
    --------------------------------------------
      LOOP:  cpu time     21.6328: real time     21.8512

 eigenvalue-minimisations  :  3480
 total energy-change (2. order) : 0.8487038E-01  (-0.3897409E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0244369 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.048437     -3.523365 electrons x Angstroem
 Tr[quadrupol]     -5010.309229

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.376545 eV
 added-field ion interaction         50.297668 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21126E+00    rms(broyden)= 0.21126E+00
  rms(prec ) = 0.24556E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0694
  3.6715  3.6715  1.7997  1.7997  1.2292  1.2292  1.2653  1.0013  1.0013  0.8890
  0.8890  0.6927  0.6927  0.6857  0.5162  0.5162  0.2998  0.2998  0.1656  0.0654
  0.0770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       122.96179330
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -222325.48068378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       852.77819071
  PAW double counting   =     21550.99219537   -21600.60365192
  entropy T*S    EENTRO =        -0.08951367
  eigenvalues    EBANDS =     -3802.49437395
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -471.41477284 eV

  energy without entropy =     -471.32525917  energy(sigma->0) =     -471.37001600


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




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


    POTLOK:  cpu time      0.3642: real time      0.3669
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time     19.0469: real time     19.2220
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.8368: real time      0.8441
    MIXING:  cpu time      0.0210: real time      0.0211
    --------------------------------------------
      LOOP:  cpu time     20.2753: real time     20.4606

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) : 0.6963814E-01  (-0.7659532E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0270882 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.039376     -3.492916 electrons x Angstroem
 Tr[quadrupol]     -5012.919462

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.370065 eV
 added-field ion interaction         49.863000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20727E+00    rms(broyden)= 0.20727E+00
  rms(prec ) = 0.24697E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0901
  3.8474  3.8474  2.0316  2.0316  1.2304  1.2304  1.1014  1.1014  0.9197  0.9197
  0.8796  0.8796  0.7438  0.6580  0.6580  0.5052  0.5052  0.2922  0.2922  0.1656
  0.0654  0.0770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       122.53360509
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -222349.05933887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       852.79812745
  PAW double counting   =     21550.98557306   -21600.60417756
  entropy T*S    EENTRO =        -0.07487236
  eigenvalues    EBANDS =     -3778.44532260
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -471.34513469 eV

  energy without entropy =     -471.27026234  energy(sigma->0) =     -471.30769852


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




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


    POTLOK:  cpu time      0.3648: real time      0.3674
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     18.5313: real time     18.7053
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.8411: real time      0.8487
    MIXING:  cpu time      0.0217: real time      0.0218
    --------------------------------------------
      LOOP:  cpu time     19.7637: real time     19.9480

 eigenvalue-minimisations  :  3296
 total energy-change (2. order) : 0.8736637E-01  (-0.2499083E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0259186 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.031750     -3.467289 electrons x Angstroem
 Tr[quadrupol]     -5016.091304

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.364655 eV
 added-field ion interaction         49.497163 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20427E+00    rms(broyden)= 0.20427E+00
  rms(prec ) = 0.24263E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0808
  3.8835  3.8835  2.1323  2.1323  1.2304  1.2304  0.9902  0.9902  0.9835  0.9835
  0.8856  0.8856  0.8506  0.6516  0.6516  0.5989  0.5023  0.5023  0.2915  0.2915
  0.1656  0.0654  0.0770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       122.17317887
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -222377.35379896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       852.80678882
  PAW double counting   =     21552.98732307   -21602.60421461
  entropy T*S    EENTRO =        -0.07628903
  eigenvalues    EBANDS =     -3749.71202758
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -471.25776833 eV

  energy without entropy =     -471.18147930  energy(sigma->0) =     -471.21962381


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




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


    POTLOK:  cpu time      0.3667: real time      0.3697
    SETDIJ:  cpu time      0.0024: real time      0.0025
     EDDAV:  cpu time     19.5463: real time     19.7287
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.8419: real time      0.8495
    MIXING:  cpu time      0.0213: real time      0.0216
    --------------------------------------------
      LOOP:  cpu time     20.7793: real time     20.9727

 eigenvalue-minimisations  :  3536
 total energy-change (2. order) : 0.9697573E-01  (-0.8503924E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0220500 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.024667     -3.443485 electrons x Angstroem
 Tr[quadrupol]     -5018.942812

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.359665 eV
 added-field ion interaction         49.157348 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19338E+00    rms(broyden)= 0.19338E+00
  rms(prec ) = 0.22755E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1327
  4.1896  4.1896  2.3743  2.3743  1.2300  1.2300  1.2312  1.2312  0.9219  0.9219
  1.0009  0.8007  0.8007  0.7372  0.7372  0.6453  0.6453  0.5167  0.5167  0.2912
  0.2912  0.1656  0.0654  0.0770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       121.83835308
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -222403.48374206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       852.88303603
  PAW double counting   =     21553.27448843   -21602.89652537
  entropy T*S    EENTRO =        -0.08563585
  eigenvalues    EBANDS =     -3723.21203795
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -471.16079260 eV

  energy without entropy =     -471.07515675  energy(sigma->0) =     -471.11797468


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




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


    POTLOK:  cpu time      0.3667: real time      0.3691
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time     18.5830: real time     18.7604
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.8488: real time      0.8566
    MIXING:  cpu time      0.0216: real time      0.0217
    --------------------------------------------
      LOOP:  cpu time     19.8238: real time     20.0116

 eigenvalue-minimisations  :  3320
 total energy-change (2. order) : 0.1813454E+00  (-0.4179333E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0189372 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.007185     -3.384734 electrons x Angstroem
 Tr[quadrupol]     -5025.220152

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.347497 eV
 added-field ion interaction         48.318654 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17679E+00    rms(broyden)= 0.17679E+00
  rms(prec ) = 0.20827E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1051
  4.1942  4.1942  2.3982  2.3982  1.2297  1.2297  1.2916  1.2916  0.9209  0.9209
  0.8644  0.8644  0.7816  0.7015  0.7015  0.6090  0.6090  0.5476  0.4945  0.4945
  0.2914  0.2914  0.1656  0.0654  0.0770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       121.01182703
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -222458.90833368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       852.92994009
  PAW double counting   =     21550.07838357   -21599.70335680
  entropy T*S    EENTRO =        -0.08826272
  eigenvalues    EBANDS =     -3666.82091581
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.97944724 eV

  energy without entropy =     -470.89118452  energy(sigma->0) =     -470.93531588


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




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


    POTLOK:  cpu time      0.3608: real time      0.3698
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time     18.9654: real time     19.1356
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.8374: real time      0.8446
    MIXING:  cpu time      0.0203: real time      0.0208
    --------------------------------------------
      LOOP:  cpu time     20.1875: real time     20.3744

 eigenvalue-minimisations  :  3400
 total energy-change (2. order) : 0.4108824E-01  (-0.1030423E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0163874 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.004072     -3.374273 electrons x Angstroem
 Tr[quadrupol]     -5026.684721

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.345352 eV
 added-field ion interaction         48.169314 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16316E+00    rms(broyden)= 0.16316E+00
  rms(prec ) = 0.19023E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0721
  4.1922  4.1922  2.3977  2.3977  1.2298  1.2298  1.2929  1.2929  0.9195  0.9195
  0.8755  0.8755  0.7704  0.6999  0.6999  0.6323  0.6323  0.5686  0.5018  0.5018
  0.2914  0.2914  0.1616  0.1656  0.0654  0.0770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       120.86463183
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -222471.58053942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       852.93487389
  PAW double counting   =     21550.35141101   -21599.97425129
  entropy T*S    EENTRO =        -0.09807930
  eigenvalues    EBANDS =     -3653.95767679
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.93835899 eV

  energy without entropy =     -470.84027969  energy(sigma->0) =     -470.88931934


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




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


    POTLOK:  cpu time      0.3630: real time      0.3651
    SETDIJ:  cpu time      0.0026: real time      0.0026
     EDDAV:  cpu time     20.6944: real time     20.8841
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.8384: real time      0.8458
    MIXING:  cpu time      0.0229: real time      0.0231
    --------------------------------------------
      LOOP:  cpu time     21.9220: real time     22.1214

 eigenvalue-minimisations  :  3832
 total energy-change (2. order) : 0.5897764E-01  (-0.1471045E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0118360 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.997709     -3.352891 electrons x Angstroem
 Tr[quadrupol]     -5028.939411

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.340989 eV
 added-field ion interaction         47.864078 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14389E+00    rms(broyden)= 0.14389E+00
  rms(prec ) = 0.16285E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1443
  4.3475  4.3475  2.3415  2.3415  1.4089  1.4089  1.2315  1.2315  1.2805  1.2805
  0.9146  0.9146  0.9362  0.9362  0.7222  0.7222  0.6988  0.6988  0.6076  0.6076
  0.5138  0.5138  0.2914  0.2914  0.1656  0.0654  0.0770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       120.56375881
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -222490.67493052
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       852.94223820
  PAW double counting   =     21550.01361128   -21599.63468438
  entropy T*S    EENTRO =        -0.11170235
  eigenvalues    EBANDS =     -3634.49894348
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.87938135 eV

  energy without entropy =     -470.76767900  energy(sigma->0) =     -470.82353018


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




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


    POTLOK:  cpu time      0.3596: real time      0.3619
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     19.7239: real time     19.9216
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.8343: real time      0.8416
    MIXING:  cpu time      0.0223: real time      0.0225
    --------------------------------------------
      LOOP:  cpu time     20.9459: real time     21.1533

 eigenvalue-minimisations  :  3560
 total energy-change (2. order) : 0.9382031E-01  (-0.1054125E-01)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9981984 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.975430     -3.278022 electrons x Angstroem
 Tr[quadrupol]     -5036.027187

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.325931 eV
 added-field ion interaction         46.795279 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22590E+00    rms(broyden)= 0.22589E+00
  rms(prec ) = 0.23815E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1479
  4.4725  4.4725  2.3846  2.3846  1.7991  1.7991  1.2318  1.2318  1.1266  1.1266
  0.9323  0.9323  0.8655  0.8655  0.7189  0.7189  0.8233  0.7785  0.5589  0.5589
  0.5235  0.5235  0.4208  0.2914  0.2914  0.1656  0.0654  0.0770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.51001902
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -222550.85820757
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       852.95309794
  PAW double counting   =     21549.43325833   -21599.05426861
  entropy T*S    EENTRO =        -0.12784629
  eigenvalues    EBANDS =     -3573.16288495
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.78556104 eV

  energy without entropy =     -470.65771475  energy(sigma->0) =     -470.72163790


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




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


    POTLOK:  cpu time      0.3612: real time      0.3635
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     19.5875: real time     19.7712
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.8265: real time      0.8340
    MIXING:  cpu time      0.0232: real time      0.0234
    --------------------------------------------
      LOOP:  cpu time     20.8039: real time     20.9976

 eigenvalue-minimisations  :  3552
 total energy-change (2. order) : 0.2643610E-01  (-0.3077763E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9858407 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.964304     -3.240630 electrons x Angstroem
 Tr[quadrupol]     -5039.928283

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.318538 eV
 added-field ion interaction         46.261500 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32319E+00    rms(broyden)= 0.32319E+00
  rms(prec ) = 0.34573E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1230
  4.4633  4.4633  2.3905  2.3905  1.8461  1.8461  1.2315  1.2315  1.1444  1.1444
  0.9335  0.9335  0.8754  0.8557  0.8557  0.7145  0.7145  0.7421  0.5744  0.5744
  0.5212  0.5212  0.5101  0.1981  0.2914  0.2914  0.1656  0.0654  0.0770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       118.98363265
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -222584.60883716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       852.99213893
  PAW double counting   =     21548.58369420   -21598.20529068
  entropy T*S    EENTRO =        -0.14111698
  eigenvalues    EBANDS =     -3538.88461700
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.75912495 eV

  energy without entropy =     -470.61800796  energy(sigma->0) =     -470.68856645


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




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


    POTLOK:  cpu time      0.3594: real time      0.3619
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time     19.4218: real time     19.6043
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.8454: real time      0.8584
    MIXING:  cpu time      0.0236: real time      0.0237
    --------------------------------------------
      LOOP:  cpu time     20.6535: real time     20.8517

 eigenvalue-minimisations  :  3496
 total energy-change (2. order) :-0.2578694E-02  (-0.1626213E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9847882 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.964286     -3.240570 electrons x Angstroem
 Tr[quadrupol]     -5039.980072

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.318526 eV
 added-field ion interaction         46.260642 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33283E+00    rms(broyden)= 0.33283E+00
  rms(prec ) = 0.35651E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0952
  4.4481  4.4481  2.2629  2.2629  1.8710  1.8710  1.2303  1.2303  1.0634  1.0634
  0.9779  0.9779  0.9200  0.9200  0.7174  0.7174  0.7417  0.7417  0.5728  0.5728
  0.5211  0.5211  0.4279  0.4279  0.4548  0.2914  0.2914  0.1656  0.0654  0.0770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       118.98278616
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -222585.06637609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       852.99264830
  PAW double counting   =     21548.57905363   -21598.20058225
  entropy T*S    EENTRO =        -0.14205769
  eigenvalues    EBANDS =     -3538.42844679
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.76170364 eV

  energy without entropy =     -470.61964595  energy(sigma->0) =     -470.69067479


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




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


    POTLOK:  cpu time      0.3656: real time      0.3679
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     19.5118: real time     19.6991
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.8421: real time      0.8496
    MIXING:  cpu time      0.0213: real time      0.0217
    --------------------------------------------
      LOOP:  cpu time     20.7469: real time     20.9444

 eigenvalue-minimisations  :  3560
 total energy-change (2. order) : 0.2740788E-01  (-0.3895330E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9892291 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.962384     -3.234179 electrons x Angstroem
 Tr[quadrupol]     -5040.484066

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.317271 eV
 added-field ion interaction         46.169399 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27684E+00    rms(broyden)= 0.27684E+00
  rms(prec ) = 0.29422E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1425
  4.8667  4.8667  2.5267  2.5267  1.8136  1.8136  1.2303  1.2303  1.2875  1.2875
  0.7216  0.7216  0.9730  0.9730  0.9097  0.9097  0.7399  0.7399  0.7097  0.7097
  0.5852  0.5547  0.5547  0.5170  0.5170  0.2914  0.2914  0.1656  0.0654  0.0770
  0.2401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       118.89279918
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -222589.67754575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.01892760
  PAW double counting   =     21550.07348358   -21599.69798181
  entropy T*S    EENTRO =        -0.13732866
  eigenvalues    EBANDS =     -3533.72792099
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.73429576 eV

  energy without entropy =     -470.59696710  energy(sigma->0) =     -470.66563143


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




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


    POTLOK:  cpu time      0.3561: real time      0.3584
    SETDIJ:  cpu time      0.0024: real time      0.0025
     EDDAV:  cpu time     19.4834: real time     19.6599
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.8301: real time      0.8372
    MIXING:  cpu time      0.0226: real time      0.0229
    --------------------------------------------
      LOOP:  cpu time     20.6954: real time     20.8816

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) : 0.5829045E-01  (-0.1076071E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9834361 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.948132     -3.186282 electrons x Angstroem
 Tr[quadrupol]     -5045.376611

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.307943 eV
 added-field ion interaction         45.485648 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28070E+00    rms(broyden)= 0.28070E+00
  rms(prec ) = 0.30047E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2077
  5.6412  5.6412  2.8254  2.8254  1.9107  1.9107  1.3472  1.3472  1.2319  1.2319
  0.8933  0.8933  0.9773  0.9773  0.8904  0.8904  0.7058  0.7058  0.7056  0.7056
  0.6139  0.6139  0.5126  0.5126  0.4651  0.3903  0.3903  0.2914  0.2914  0.1656
  0.0654  0.0770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       118.21837590
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -222632.10689372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.09698238
  PAW double counting   =     21551.36087179   -21600.98902389
  entropy T*S    EENTRO =        -0.14269068
  eigenvalues    EBANDS =     -3490.63489818
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.67600531 eV

  energy without entropy =     -470.53331464  energy(sigma->0) =     -470.60465997


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




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


    POTLOK:  cpu time      0.3542: real time      0.3568
    SETDIJ:  cpu time      0.0069: real time      0.0070
     EDDAV:  cpu time     18.7973: real time     18.9780
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.8410: real time      0.8484
    MIXING:  cpu time      0.0233: real time      0.0235
    --------------------------------------------
      LOOP:  cpu time     20.0235: real time     20.2146

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) : 0.8491932E-01  (-0.3541489E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9915325 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.924847     -3.108030 electrons x Angstroem
 Tr[quadrupol]     -5052.138978

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.293003 eV
 added-field ion interaction         44.368575 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18459E+00    rms(broyden)= 0.18459E+00
  rms(prec ) = 0.19544E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2768
  6.9162  6.9162  2.8220  2.8220  1.9915  1.9915  1.2359  1.2359  1.1685  1.1685
  0.9774  0.9774  1.0265  1.0265  0.8652  0.8652  0.7605  0.7605  0.7096  0.7096
  0.6798  0.6798  0.6060  0.5050  0.5050  0.5135  0.5135  0.2914  0.2914  0.1656
  0.2936  0.0654  0.0770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.11624219
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -222687.87965502
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.13350016
  PAW double counting   =     21552.03042400   -21601.65363349
  entropy T*S    EENTRO =        -0.12834994
  eigenvalues    EBANDS =     -3433.73088498
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.59108599 eV

  energy without entropy =     -470.46273605  energy(sigma->0) =     -470.52691102


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




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


    POTLOK:  cpu time      0.3566: real time      0.3592
    SETDIJ:  cpu time      0.0023: real time      0.0023
     EDDAV:  cpu time     19.4333: real time     19.6142
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.8302: real time      0.8376
    MIXING:  cpu time      0.0230: real time      0.0238
    --------------------------------------------
      LOOP:  cpu time     20.6459: real time     20.8376

 eigenvalue-minimisations  :  3536
 total energy-change (2. order) : 0.4958783E-01  (-0.1799483E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9898596 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.911377     -3.062763 electrons x Angstroem
 Tr[quadrupol]     -5056.761034

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.284530 eV
 added-field ion interaction         43.722364 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15728E+00    rms(broyden)= 0.15728E+00
  rms(prec ) = 0.16698E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2749
  7.1650  7.1650  2.7886  2.7886  2.0126  2.0126  1.2864  1.2864  1.2281  1.2281
  1.0466  1.0466  0.8109  0.8109  0.8904  0.8904  0.8446  0.8446  0.7099  0.7099
  0.7031  0.7031  0.5988  0.5792  0.5792  0.5135  0.5135  0.1656  0.3785  0.2914
  0.2914  0.3212  0.0654  0.0770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.47850379
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -222727.07262133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.22350170
  PAW double counting   =     21553.08454168   -21602.71257706
  entropy T*S    EENTRO =        -0.12655178
  eigenvalues    EBANDS =     -3393.93756626
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.54149817 eV

  energy without entropy =     -470.41494639  energy(sigma->0) =     -470.47822228


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




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


    POTLOK:  cpu time      0.3578: real time      0.3603
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time     21.0354: real time     21.2449
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.8247: real time      0.8399
    MIXING:  cpu time      0.0231: real time      0.0232
    --------------------------------------------
      LOOP:  cpu time     22.2438: real time     22.4711

 eigenvalue-minimisations  :  3616
 total energy-change (2. order) : 0.2927383E-01  (-0.1067157E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9864499 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.907183     -3.048670 electrons x Angstroem
 Tr[quadrupol]     -5058.845047

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.281918 eV
 added-field ion interaction         43.521182 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16394E+00    rms(broyden)= 0.16394E+00
  rms(prec ) = 0.17415E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3018
  7.3696  7.3696  2.7511  2.7511  2.1217  2.1217  1.5651  1.5651  1.2262  1.2262
  0.8471  0.8471  1.0054  1.0054  0.9301  0.9301  0.9269  0.9269  0.7493  0.7493
  0.6982  0.6982  0.6605  0.6605  0.6524  0.5098  0.5098  0.4970  0.4970  0.1656
  0.2914  0.2914  0.3031  0.0654  0.0770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.27993436
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -222743.54116633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.25017157
  PAW double counting   =     21553.35428399   -21602.98064416
  entropy T*S    EENTRO =        -0.13070173
  eigenvalues    EBANDS =     -3377.26537311
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.51222433 eV

  energy without entropy =     -470.38152260  energy(sigma->0) =     -470.44687347


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




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


    POTLOK:  cpu time      0.3643: real time      0.3668
    SETDIJ:  cpu time      0.0024: real time      0.0024
     EDDAV:  cpu time     19.5607: real time     19.7432
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.8311: real time      0.8385
    MIXING:  cpu time      0.0240: real time      0.0245
    --------------------------------------------
      LOOP:  cpu time     20.7833: real time     20.9761

 eigenvalue-minimisations  :  3512
 total energy-change (2. order) : 0.3655180E-01  (-0.1388859E-01)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9944720 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.901714     -3.030292 electrons x Angstroem
 Tr[quadrupol]     -5061.228385

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.278529 eV
 added-field ion interaction         43.258823 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89681E-01    rms(broyden)= 0.89679E-01
  rms(prec ) = 0.10402E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2746
  7.3630  7.3630  2.7250  2.7250  2.1016  2.1016  1.5716  1.5716  1.2276  1.2276
  1.0877  1.0877  0.8357  0.8357  0.9520  0.9520  0.9159  0.9159  0.7469  0.7469
  0.7093  0.7093  0.6499  0.6499  0.6369  0.5090  0.5090  0.5066  0.5066  0.1656
  0.2914  0.2914  0.0654  0.0770  0.2979  0.2577

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.02096442
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -222761.22280095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.27864956
  PAW double counting   =     21551.85593670   -21601.48129980
  entropy T*S    EENTRO =        -0.11969445
  eigenvalues    EBANDS =     -3359.32869910
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.47567253 eV

  energy without entropy =     -470.35597808  energy(sigma->0) =     -470.41582530


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




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


    POTLOK:  cpu time      0.3547: real time      0.3569
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time     19.5449: real time     19.7380
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.8360: real time      0.8435
    MIXING:  cpu time      0.0255: real time      0.0257
    --------------------------------------------
      LOOP:  cpu time     20.7645: real time     20.9675

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) : 0.4853994E-02  (-0.4397661E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9923838 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.901293     -3.028877 electrons x Angstroem
 Tr[quadrupol]     -5061.647596

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.278269 eV
 added-field ion interaction         43.238624 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.83643E-01    rms(broyden)= 0.83643E-01
  rms(prec ) = 0.95802E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2659
  7.4240  7.4240  2.7734  2.7734  2.1633  2.1633  1.5679  1.5679  1.2278  1.2278
  0.4745  0.8538  0.8538  1.0641  1.0641  0.9081  0.9081  0.9318  0.9318  0.7642
  0.7642  0.7013  0.7013  0.6493  0.6335  0.6335  0.5093  0.5093  0.5287  0.5287
  0.4177  0.1656  0.2914  0.2914  0.3051  0.0654  0.0770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.00102572
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -222764.45659786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.28454142
  PAW double counting   =     21551.87481186   -21601.50013742
  entropy T*S    EENTRO =        -0.12458526
  eigenvalues    EBANDS =     -3356.07114808
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.47081853 eV

  energy without entropy =     -470.34623327  energy(sigma->0) =     -470.40852590


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




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


    POTLOK:  cpu time      0.3573: real time      0.3597
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time     19.3489: real time     19.5291
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.8386: real time      0.8461
    MIXING:  cpu time      0.0251: real time      0.0252
    --------------------------------------------
      LOOP:  cpu time     20.5731: real time     20.7634

 eigenvalue-minimisations  :  3464
 total energy-change (2. order) :-0.2327451E-02  (-0.3078011E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9931471 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.899497     -3.022839 electrons x Angstroem
 Tr[quadrupol]     -5062.110411

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.277161 eV
 added-field ion interaction         43.152429 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96966E-01    rms(broyden)= 0.96966E-01
  rms(prec ) = 0.11110E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2958
  7.8644  7.8644  2.9226  2.9226  1.9370  1.9370  1.3497  1.3497  1.3785  1.3785
  1.2326  1.2326  0.8582  0.8582  1.0183  1.0183  0.7801  0.7801  0.8744  0.8744
  0.7774  0.7774  0.7556  0.7556  0.7540  0.6036  0.6036  0.5101  0.5101  0.5571
  0.5043  0.5043  0.1656  0.2914  0.2914  0.3043  0.0654  0.0770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.91593891
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -222768.60980730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.29908575
  PAW double counting   =     21551.35391758   -21600.98071669
  entropy T*S    EENTRO =        -0.11962575
  eigenvalues    EBANDS =     -3351.85320958
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.47314599 eV

  energy without entropy =     -470.35352023  energy(sigma->0) =     -470.41333311


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




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


    POTLOK:  cpu time      0.3565: real time      0.3589
    SETDIJ:  cpu time      0.0026: real time      0.0026
     EDDAV:  cpu time     19.9060: real time     20.0826
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.8395: real time      0.8478
    MIXING:  cpu time      0.0244: real time      0.0246
    --------------------------------------------
      LOOP:  cpu time     21.1299: real time     21.3174

 eigenvalue-minimisations  :  3608
 total energy-change (2. order) : 0.2667383E-01  (-0.2242488E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9795974 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.897285     -3.015406 electrons x Angstroem
 Tr[quadrupol]     -5064.631280

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.275800 eV
 added-field ion interaction         43.046318 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.77956E-01    rms(broyden)= 0.77956E-01
  rms(prec ) = 0.84771E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2919
  8.1410  8.1410  2.9041  2.9041  1.9688  1.9688  1.4964  1.4964  1.3146  1.3146
  1.2317  1.2317  0.8843  0.8843  1.0175  1.0175  0.8184  0.8184  0.8961  0.8961
  0.7915  0.7915  0.7566  0.7345  0.7345  0.6007  0.6007  0.5099  0.5099  0.5405
  0.5159  0.5159  0.1656  0.2914  0.2914  0.0654  0.0770  0.3047  0.2404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.81118896
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -222786.29657077
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.33157784
  PAW double counting   =     21552.43201759   -21602.05653202
  entropy T*S    EENTRO =        -0.15188808
  eigenvalues    EBANDS =     -3334.03753677
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.44647216 eV

  energy without entropy =     -470.29458408  energy(sigma->0) =     -470.37052812


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




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


    POTLOK:  cpu time      0.3553: real time      0.3576
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time     19.2634: real time     19.4358
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.8420: real time      0.8495
    MIXING:  cpu time      0.0258: real time      0.0261
    --------------------------------------------
      LOOP:  cpu time     20.4901: real time     20.6724

 eigenvalue-minimisations  :  3464
 total energy-change (2. order) : 0.4210932E-03  (-0.1664562E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9737273 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.897788     -3.017096 electrons x Angstroem
 Tr[quadrupol]     -5065.289001

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.276109 eV
 added-field ion interaction         43.070448 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89258E-01    rms(broyden)= 0.89257E-01
  rms(prec ) = 0.10239E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2672
  8.1631  8.1631  2.9123  2.9123  1.9624  1.9624  1.4308  1.4308  1.3110  1.3110
  1.2311  1.2311  0.8969  0.8969  1.0279  1.0279  0.8469  0.8469  0.8907  0.8907
  0.7896  0.7896  0.7540  0.7336  0.7336  0.6045  0.6045  0.5100  0.5100  0.5561
  0.5106  0.5106  0.2697  0.2697  0.1656  0.2914  0.2914  0.0654  0.0770  0.3043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.83500934
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -222789.28545993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.32361089
  PAW double counting   =     21552.37043769   -21601.99181528
  entropy T*S    EENTRO =        -0.16925042
  eigenvalues    EBANDS =     -3331.04985443
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.44605106 eV

  energy without entropy =     -470.27680065  energy(sigma->0) =     -470.36142586


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




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


    POTLOK:  cpu time      0.3521: real time      0.3542
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     19.5278: real time     19.7042
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.8251: real time      0.8327
    MIXING:  cpu time      0.0259: real time      0.0262
    --------------------------------------------
      LOOP:  cpu time     20.7360: real time     20.9226

 eigenvalue-minimisations  :  3544
 total energy-change (2. order) : 0.3685659E-02  (-0.2261756E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9765945 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.897241     -3.015260 electrons x Angstroem
 Tr[quadrupol]     -5065.416404

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.275773 eV
 added-field ion interaction         43.044230 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67085E-01    rms(broyden)= 0.67085E-01
  rms(prec ) = 0.76135E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3640
  9.1491  9.1491  2.9927  2.9927  2.0297  2.0297  1.9821  1.9821  1.1949  1.1949
  1.2308  1.2308  1.2984  1.2984  0.8475  0.8475  1.0301  1.0301  0.8886  0.8886
  0.6966  0.6966  0.7289  0.7289  0.7172  0.7172  0.7139  0.6549  0.6549  0.5735
  0.5735  0.5103  0.5103  0.4819  0.4819  0.1656  0.2914  0.2914  0.3042  0.0654
  0.0770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.80912760
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -222789.75239436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.33296803
  PAW double counting   =     21552.62963936   -21602.25298563
  entropy T*S    EENTRO =        -0.15994911
  eigenvalues    EBANDS =     -3330.57004238
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.44236541 eV

  energy without entropy =     -470.28241629  energy(sigma->0) =     -470.36239085


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




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


    POTLOK:  cpu time      0.3525: real time      0.3546
    SETDIJ:  cpu time      0.0058: real time      0.0059
     EDDAV:  cpu time     18.2759: real time     18.4432
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.8285: real time      0.8362
    MIXING:  cpu time      0.0259: real time      0.0260
    --------------------------------------------
      LOOP:  cpu time     19.4897: real time     19.6671

 eigenvalue-minimisations  :  3208
 total energy-change (2. order) : 0.1289664E-01  (-0.1119850E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9689197 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.894784     -3.007003 electrons x Angstroem
 Tr[quadrupol]     -5068.662706

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.274264 eV
 added-field ion interaction         42.926356 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.82088E-01    rms(broyden)= 0.82088E-01
  rms(prec ) = 0.10252E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4173
 10.2588 10.2588  3.2867  3.2867  1.9688  1.9688  1.8074  1.8074  1.4404  1.4404
  1.2304  1.2304  1.3820  1.3820  0.8547  0.8547  1.0902  1.0902  0.8767  0.8767
  0.7146  0.7146  0.7840  0.7840  0.6554  0.6554  0.7134  0.6284  0.6284  0.6166
  0.6166  0.5109  0.5109  0.4778  0.4778  0.4508  0.1656  0.2914  0.2914  0.0654
  0.3042  0.0770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.69276160
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -222809.97454201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.33075821
  PAW double counting   =     21552.56924039   -21602.18657469
  entropy T*S    EENTRO =        -0.18195691
  eigenvalues    EBANDS =     -3310.20042644
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.42946877 eV

  energy without entropy =     -470.24751186  energy(sigma->0) =     -470.33849031


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




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


    POTLOK:  cpu time      0.3504: real time      0.3532
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     19.1387: real time     19.3173
       DOS:  cpu time      0.0018: real time      0.0019
    CHARGE:  cpu time      0.8447: real time      0.8527
    MIXING:  cpu time      0.0271: real time      0.0273
    --------------------------------------------
      LOOP:  cpu time     20.3673: real time     20.5569

 eigenvalue-minimisations  :  3464
 total energy-change (2. order) : 0.9287052E-02  (-0.1809857E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9763792 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.893999     -3.004363 electrons x Angstroem
 Tr[quadrupol]     -5070.164275

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.273783 eV
 added-field ion interaction         42.888670 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67436E-01    rms(broyden)= 0.67436E-01
  rms(prec ) = 0.77916E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4713
 13.3265  9.4988  3.4332  3.4332  2.1107  2.1107  1.6798  1.6798  1.8378  1.4671
  1.4671  1.2297  1.2297  1.3092  0.8535  0.8535  1.0575  1.0575  0.8022  0.8022
  0.8316  0.8316  0.7553  0.7553  0.6571  0.6571  0.7052  0.7052  0.6370  0.6370
  0.5770  0.5770  0.5105  0.5105  0.4907  0.4907  0.5018  0.1656  0.2914  0.2914
  0.3042  0.0654  0.0770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.65555769
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -222815.55996713
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.31219973
  PAW double counting   =     21551.92795520   -21601.54594244
  entropy T*S    EENTRO =        -0.16437958
  eigenvalues    EBANDS =     -3304.56687627
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.42018172 eV

  energy without entropy =     -470.25580213  energy(sigma->0) =     -470.33799193


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




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


    POTLOK:  cpu time      0.3506: real time      0.3530
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time     18.7998: real time     18.9723
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.8316: real time      0.8390
    MIXING:  cpu time      0.0265: real time      0.0268
    --------------------------------------------
      LOOP:  cpu time     20.0142: real time     20.1969

 eigenvalue-minimisations  :  3336
 total energy-change (2. order) : 0.1734311E-01  (-0.5260614E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9768926 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.889018     -2.987624 electrons x Angstroem
 Tr[quadrupol]     -5073.542006

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.270741 eV
 added-field ion interaction         42.649715 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76755E-01    rms(broyden)= 0.76754E-01
  rms(prec ) = 0.83715E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4879
 14.5457  9.3726  3.4751  3.4751  1.9078  1.9078  1.9883  1.9883  1.9933  1.2747
  1.2747  1.2296  1.2296  1.2463  1.1210  1.1210  0.8551  0.8551  0.9802  0.9802
  0.8515  0.8515  0.7490  0.7490  0.6579  0.6579  0.7184  0.6699  0.6699  0.6581
  0.6581  0.5607  0.5607  0.5105  0.5105  0.4842  0.4842  0.4500  0.1656  0.2914
  0.2914  0.0654  0.0770  0.3042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.41964438
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -222840.02981652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.35836796
  PAW double counting   =     21552.31856623   -21601.93802805
  entropy T*S    EENTRO =        -0.15847359
  eigenvalues    EBANDS =     -3279.89437011
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.40283861 eV

  energy without entropy =     -470.24436502  energy(sigma->0) =     -470.32360182


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




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


    POTLOK:  cpu time      0.3522: real time      0.3546
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     19.3775: real time     19.5562
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.8206: real time      0.8280
    MIXING:  cpu time      0.0280: real time      0.0282
    --------------------------------------------
      LOOP:  cpu time     20.5836: real time     20.7725

 eigenvalue-minimisations  :  3512
 total energy-change (2. order) : 0.9136559E-03  (-0.4815491E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9856471 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.887130     -2.981279 electrons x Angstroem
 Tr[quadrupol]     -5074.906786

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.269592 eV
 added-field ion interaction         42.559144 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.78513E-01    rms(broyden)= 0.78512E-01
  rms(prec ) = 0.90199E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4391
 10.5900  9.5480  3.3206  3.3206  2.5846  2.0360  2.0360  1.8180  1.8180  1.3226
  1.3226  0.8008  0.8008  1.1505  1.1505  1.1266  1.1266  0.9973  0.0674  0.0775
  0.7309  0.7309  0.6596  0.6596  0.1553  0.7437  0.7437  0.2852  0.2852  0.5179
  0.5179  0.4841  0.4841  0.6054  0.6054  0.5382  0.5382  0.5076  0.4583  0.2963

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.33022239
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -222847.95006506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.36931819
  PAW double counting   =     21553.18812377   -21602.81050603
  entropy T*S    EENTRO =        -0.12436179
  eigenvalues    EBANDS =     -3271.92592751
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.40192496 eV

  energy without entropy =     -470.27756316  energy(sigma->0) =     -470.33974406


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




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


    POTLOK:  cpu time      0.3438: real time      0.3462
    SETDIJ:  cpu time      0.0065: real time      0.0065
     EDDAV:  cpu time     18.8355: real time     19.0102
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.8239: real time      0.8317
    MIXING:  cpu time      0.0251: real time      0.0253
    --------------------------------------------
      LOOP:  cpu time     20.0358: real time     20.2208

 eigenvalue-minimisations  :  3344
 total energy-change (2. order) : 0.2664013E-01  (-0.2014159E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9662713 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.875256     -2.941376 electrons x Angstroem
 Tr[quadrupol]     -5083.142471

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.262424 eV
 added-field ion interaction         41.989500 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.78482E-01    rms(broyden)= 0.78482E-01
  rms(prec ) = 0.86076E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4294
 10.2650 10.2650  3.3936  3.3936  2.0594  2.0594  2.3774  1.7759  1.7759  1.3280
  1.3280  1.2802  1.2802  1.2096  0.7935  0.7935  0.9505  0.9505  0.8545  0.6924
  0.6924  0.6347  0.6347  0.5666  0.5666  0.7434  0.0683  0.0765  0.1502  0.6289
  0.6289  0.5227  0.5227  0.2845  0.2845  0.2749  0.5167  0.5167  0.5541  0.4910
  0.4211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.76774692
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -222911.01101912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.54762887
  PAW double counting   =     21561.63703790   -21611.26180340
  entropy T*S    EENTRO =        -0.16437572
  eigenvalues    EBANDS =     -3208.41177136
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.37528483 eV

  energy without entropy =     -470.21090911  energy(sigma->0) =     -470.29309697


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




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


    POTLOK:  cpu time      0.3474: real time      0.3495
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     18.7921: real time     18.9635
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.8222: real time      0.8301
    MIXING:  cpu time      0.0268: real time      0.0270
    --------------------------------------------
      LOOP:  cpu time     19.9940: real time     20.1756

 eigenvalue-minimisations  :  3352
 total energy-change (2. order) : 0.1753421E-02  (-0.1357830E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9740433 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.878469     -2.952175 electrons x Angstroem
 Tr[quadrupol]     -5083.250824

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.264354 eV
 added-field ion interaction         42.143660 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.83284E-01    rms(broyden)= 0.83284E-01
  rms(prec ) = 0.88062E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4524
 10.6010 10.6010  3.6130  3.6130  1.9827  1.9827  2.3065  1.7921  1.7921  1.7125
  1.7125  1.2842  1.2842  1.2811  0.8053  0.8053  0.8995  0.8995  0.0683  0.0768
  0.6981  0.6981  0.6458  0.6458  0.1502  0.5239  0.5239  0.7436  0.7241  0.7241
  0.6577  0.6577  0.5587  0.5587  0.5031  0.5031  0.5463  0.5463  0.2888  0.2888
  0.4263  0.2755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.91997688
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -222906.61215466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.51798363
  PAW double counting   =     21561.87707565   -21611.50142394
  entropy T*S    EENTRO =        -0.14608575
  eigenvalues    EBANDS =     -3212.95017429
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.37353140 eV

  energy without entropy =     -470.22744565  energy(sigma->0) =     -470.30048853


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




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


    POTLOK:  cpu time      0.3454: real time      0.3480
    SETDIJ:  cpu time      0.0045: real time      0.0046
     EDDAV:  cpu time     19.1809: real time     19.3656
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.8247: real time      0.8322
    MIXING:  cpu time      0.0260: real time      0.0263
    --------------------------------------------
      LOOP:  cpu time     20.3830: real time     20.5780

 eigenvalue-minimisations  :  3464
 total energy-change (2. order) : 0.1717024E-01  (-0.3117170E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9749337 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.881288     -2.961646 electrons x Angstroem
 Tr[quadrupol]     -5087.106440

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.266053 eV
 added-field ion interaction         42.278872 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.73079E-01    rms(broyden)= 0.73078E-01
  rms(prec ) = 0.75659E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4555
 10.7597 10.7597  3.7121  3.7121  1.9667  1.9667  2.1425  1.9306  1.9306  1.7168
  1.7168  1.2949  1.2949  1.2683  0.8203  0.8203  0.9722  0.9722  0.7226  0.7226
  0.8326  0.7714  0.7714  0.6460  0.6460  0.0683  0.0770  0.1505  0.7291  0.5261
  0.5261  0.2873  0.2873  0.2847  0.6149  0.6149  0.5242  0.5242  0.5255  0.5255
  0.5454  0.4526  0.4526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.05348913
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -222926.75076688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.49916257
  PAW double counting   =     21563.34201253   -21612.96466011
  entropy T*S    EENTRO =        -0.15422065
  eigenvalues    EBANDS =     -3192.90264885
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.35636117 eV

  energy without entropy =     -470.20214051  energy(sigma->0) =     -470.27925084


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




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


    POTLOK:  cpu time      0.3421: real time      0.3445
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time     20.1922: real time     20.3829
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      1.9327: real time      1.9518
    MIXING:  cpu time      0.0277: real time      0.0285
    --------------------------------------------
      LOOP:  cpu time     22.5016: real time     22.7146

 eigenvalue-minimisations  :  3696
 total energy-change (2. order) : 0.7700703E-02  (-0.5450533E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9702125 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.886822     -2.980244 electrons x Angstroem
 Tr[quadrupol]     -5090.159712

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.269405 eV
 added-field ion interaction         42.544363 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61022E-01    rms(broyden)= 0.61021E-01
  rms(prec ) = 0.66953E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4779
 10.8643 10.8643  3.4339  3.4339  2.6753  2.6753  1.9792  1.9792  2.2366  1.9633
  1.9633  1.2709  1.2709  0.8094  0.8094  1.1258  1.0200  1.0200  0.8266  0.8266
  0.8547  0.7136  0.7136  0.6605  0.6605  0.0681  0.0772  0.1507  0.4970  0.4970
  0.2664  0.2929  0.2929  0.6892  0.6892  0.6552  0.6552  0.5578  0.5578  0.4858
  0.4858  0.5031  0.5031  0.4524

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.31562864
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -222941.65919389
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.49523154
  PAW double counting   =     21561.58292949   -21611.20389975
  entropy T*S    EENTRO =        -0.16370015
  eigenvalues    EBANDS =     -3178.23692742
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.34866046 eV

  energy without entropy =     -470.18496032  energy(sigma->0) =     -470.26681039


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




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


    POTLOK:  cpu time      0.3566: real time      0.3605
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     19.4454: real time     19.6244
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.8350: real time      0.8423
    MIXING:  cpu time      0.0282: real time      0.0284
    --------------------------------------------
      LOOP:  cpu time     20.6710: real time     20.8615

 eigenvalue-minimisations  :  3528
 total energy-change (2. order) :-0.1168173E-01  (-0.3495563E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9507218 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.893546     -3.002840 electrons x Angstroem
 Tr[quadrupol]     -5093.870934

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.273506 eV
 added-field ion interaction         42.866938 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15742E+00    rms(broyden)= 0.15742E+00
  rms(prec ) = 0.19396E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2841
  7.9536  6.1218  3.3186  3.3186  2.9269  1.9319  1.9319  2.1516  2.1516  1.2762
  1.2762  1.3313  0.8266  0.8266  1.0108  1.0108  0.9233  0.9233  0.0836  0.1148
  0.1148  0.2143  0.2143  0.6719  0.6719  0.8060  0.5843  0.5843  0.6917  0.6917
  0.3064  0.3064  0.5341  0.5341  0.4919  0.4919  0.6065  0.4904  0.4904  0.4588

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.63410246
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -222962.73258701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.50413797
  PAW double counting   =     21561.10499757   -21610.72436121
  entropy T*S    EENTRO =        -0.20729730
  eigenvalues    EBANDS =     -3157.46060576
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.36034219 eV

  energy without entropy =     -470.15304489  energy(sigma->0) =     -470.25669354


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




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


    POTLOK:  cpu time      0.3419: real time      0.3446
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     17.8730: real time     18.0365
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.8491: real time      0.8566
    MIXING:  cpu time      0.0261: real time      0.0263
    --------------------------------------------
      LOOP:  cpu time     19.0954: real time     19.2693

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) : 0.9232222E-02  (-0.3075515E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9553387 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.899533     -3.022962 electrons x Angstroem
 Tr[quadrupol]     -5094.697646

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.277184 eV
 added-field ion interaction         43.154185 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12739E+00    rms(broyden)= 0.12739E+00
  rms(prec ) = 0.15715E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3255
  9.2508  6.1274  3.4022  3.2036  3.2036  1.8786  1.8786  2.0037  1.7588  1.7588
  1.3411  1.3411  1.2081  1.2081  0.7765  0.7765  1.0405  0.8681  0.8681  0.6836
  0.6836  0.8319  0.6917  0.6917  0.0779  0.0854  0.1237  0.2599  0.2599  0.4228
  0.4228  0.6263  0.6263  0.4634  0.4634  0.5189  0.5189  0.5764  0.4802  0.4802
  0.4630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.91767200
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -222961.96653117
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.48277849
  PAW double counting   =     21559.65907248   -21609.28026704
  entropy T*S    EENTRO =        -0.19647386
  eigenvalues    EBANDS =     -3158.48863197
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.35110997 eV

  energy without entropy =     -470.15463612  energy(sigma->0) =     -470.25287304


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




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


    POTLOK:  cpu time      0.3421: real time      0.3445
    SETDIJ:  cpu time      0.0037: real time      0.0038
     EDDAV:  cpu time     19.5674: real time     19.7430
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.8168: real time      0.8247
    MIXING:  cpu time      0.0262: real time      0.0264
    --------------------------------------------
      LOOP:  cpu time     20.7577: real time     20.9439

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) : 0.1174500E-01  (-0.5241737E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9592359 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.908098     -3.051744 electrons x Angstroem
 Tr[quadrupol]     -5097.173717

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.282487 eV
 added-field ion interaction         43.565056 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93011E-01    rms(broyden)= 0.93011E-01
  rms(prec ) = 0.11575E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3649
 10.9913  6.0271  3.5125  3.0060  3.0060  1.9111  1.9111  2.2493  2.2493  1.8883
  1.2382  1.2382  1.2263  1.2263  0.7854  0.7854  1.1644  0.9161  0.9161  0.6861
  0.6861  0.0835  0.0875  0.1153  0.6724  0.6724  0.7720  0.7720  0.2685  0.2685
  0.3629  0.3629  0.4985  0.4985  0.6226  0.6226  0.6150  0.4737  0.4737  0.5372
  0.4631  0.4631

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.32323957
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -222969.57385953
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.47547736
  PAW double counting   =     21559.51194380   -21609.13626533
  entropy T*S    EENTRO =        -0.18383707
  eigenvalues    EBANDS =     -3151.27733486
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.33936497 eV

  energy without entropy =     -470.15552790  energy(sigma->0) =     -470.24744643


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




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


    POTLOK:  cpu time      0.3413: real time      0.3436
    SETDIJ:  cpu time      0.0051: real time      0.0051
     EDDAV:  cpu time     19.6419: real time     19.8321
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.8377: real time      0.8451
    MIXING:  cpu time      0.0270: real time      0.0273
    --------------------------------------------
      LOOP:  cpu time     20.8547: real time     21.0549

 eigenvalue-minimisations  :  3560
 total energy-change (2. order) : 0.7089611E-02  (-0.8633270E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9661093 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.915306     -3.075967 electrons x Angstroem
 Tr[quadrupol]     -5098.527763

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.286989 eV
 added-field ion interaction         43.910854 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.73087E-01    rms(broyden)= 0.73086E-01
  rms(prec ) = 0.83754E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4000
 12.4511  6.2234  3.4105  2.8182  2.8182  2.7290  2.7290  1.9093  1.9093  1.4361
  1.4361  1.6338  1.1519  1.1519  0.7977  0.7977  1.1162  0.8636  0.8636  0.6782
  0.6782  0.0836  0.0881  0.1148  0.8443  0.8443  0.2675  0.2675  0.6715  0.6715
  0.7636  0.3495  0.3495  0.6224  0.6224  0.5007  0.5007  0.4773  0.4773  0.6150
  0.5251  0.4643  0.4775

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.66453562
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -222970.53315323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.46344620
  PAW double counting   =     21560.64482223   -21610.27011785
  entropy T*S    EENTRO =        -0.16513524
  eigenvalues    EBANDS =     -3150.65794418
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.33227536 eV

  energy without entropy =     -470.16714012  energy(sigma->0) =     -470.24970774


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




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


    POTLOK:  cpu time      0.3440: real time      0.3464
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time     19.6251: real time     19.8027
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.8357: real time      0.8437
    MIXING:  cpu time      0.0262: real time      0.0264
    --------------------------------------------
      LOOP:  cpu time     20.8365: real time     21.0248

 eigenvalue-minimisations  :  3544
 total energy-change (2. order) : 0.5711263E-02  (-0.1017442E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9705344 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.920927     -3.094859 electrons x Angstroem
 Tr[quadrupol]     -5100.330510

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.290525 eV
 added-field ion interaction         44.180547 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25889E-01    rms(broyden)= 0.25888E-01
  rms(prec ) = 0.31426E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4127
 13.3204  6.2982  3.1168  2.9232  2.9232  2.6956  2.6956  1.9308  1.9308  1.5963
  1.5963  1.5256  1.1763  1.1763  0.7993  0.7993  0.9174  0.9174  1.0115  1.0115
  0.9197  0.6803  0.6803  0.1110  0.0852  0.0890  0.2781  0.2781  0.6755  0.6755
  0.3381  0.3381  0.4984  0.4984  0.6125  0.6125  0.6829  0.6829  0.4818  0.4818
  0.6137  0.5080  0.4858  0.4888

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.93069218
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -222976.24483665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.45911851
  PAW double counting   =     21562.15824520   -21611.78418226
  entropy T*S    EENTRO =        -0.15731278
  eigenvalues    EBANDS =     -3145.20955940
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.32656410 eV

  energy without entropy =     -470.16925132  energy(sigma->0) =     -470.24790771


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




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


    POTLOK:  cpu time      0.3395: real time      0.3417
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     20.0349: real time     20.2217
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.8310: real time      0.8387
    MIXING:  cpu time      0.0271: real time      0.0274
    --------------------------------------------
      LOOP:  cpu time     21.2386: real time     21.4354

 eigenvalue-minimisations  :  3640
 total energy-change (2. order) : 0.1501458E-02  (-0.3602914E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9720088 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.924998     -3.108540 electrons x Angstroem
 Tr[quadrupol]     -5102.305265

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.293099 eV
 added-field ion interaction         44.375848 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32302E-01    rms(broyden)= 0.32302E-01
  rms(prec ) = 0.35928E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3595
 12.4629  4.1214  4.1214  2.9874  2.2440  2.2440  1.2303  1.2303  1.5634  1.5634
  1.0299  1.0299  1.3493  1.3493  1.3230  1.3230  0.9757  0.9757  0.0172  0.0626
  0.8863  0.8863  0.6471  0.6471  0.2527  0.2527  0.2271  0.4810  0.4810  0.3114
  0.7043  0.7043  0.4263  0.4263  0.5606  0.5606  0.7534  0.6908  0.6374  0.6374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.12341931
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -222984.32229853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.45756159
  PAW double counting   =     21563.72388302   -21613.35046135
  entropy T*S    EENTRO =        -0.15352544
  eigenvalues    EBANDS =     -3137.32491232
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.32506264 eV

  energy without entropy =     -470.17153720  energy(sigma->0) =     -470.24829992


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




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


    POTLOK:  cpu time      0.3363: real time      0.3387
    SETDIJ:  cpu time      0.0072: real time      0.0073
     EDDAV:  cpu time     18.6543: real time     18.8303
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.8250: real time      0.8329
    MIXING:  cpu time      0.0326: real time      0.0328
    --------------------------------------------
      LOOP:  cpu time     19.8571: real time     20.0436

 eigenvalue-minimisations  :  3304
 total energy-change (2. order) : 0.1121263E-02  (-0.3019926E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9663522 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.936937     -3.148660 electrons x Angstroem
 Tr[quadrupol]     -5106.131373

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.300714 eV
 added-field ion interaction         44.948575 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53675E-01    rms(broyden)= 0.53675E-01
  rms(prec ) = 0.63072E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3906
 13.6994  4.1521  4.1521  3.0287  2.0966  2.0966  1.8544  1.8544  1.2524  1.2524
  1.6167  1.6167  1.2948  0.9298  0.9298  1.0635  1.0635  0.9341  0.9341  0.0171
  0.0614  0.8505  0.8505  0.6480  0.6480  0.8168  0.4460  0.4460  0.2547  0.2547
  0.2318  0.7047  0.7047  0.5830  0.5830  0.6170  0.6170  0.6270  0.3427  0.4430
  0.4430

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.68853123
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -222998.83658460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.46561115
  PAW double counting   =     21563.91676270   -21613.54632681
  entropy T*S    EENTRO =        -0.16287083
  eigenvalues    EBANDS =     -3123.37033531
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.32394138 eV

  energy without entropy =     -470.16107055  energy(sigma->0) =     -470.24250596


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




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


    POTLOK:  cpu time      0.3368: real time      0.3389
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     19.2012: real time     19.3772
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.8137: real time      0.8211
    MIXING:  cpu time      0.0259: real time      0.0261
    --------------------------------------------
      LOOP:  cpu time     20.3844: real time     20.5701

 eigenvalue-minimisations  :  3480
 total energy-change (2. order) : 0.6534902E-03  (-0.1734321E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9651586 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.947432     -3.183931 electrons x Angstroem
 Tr[quadrupol]     -5108.481206

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.307489 eV
 added-field ion interaction         45.452096 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53664E-01    rms(broyden)= 0.53664E-01
  rms(prec ) = 0.65317E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3925
 13.7711  4.1782  4.1782  3.0105  2.2175  2.0536  2.0536  1.2857  1.2857  1.7204
  1.7204  1.6379  1.3447  0.8382  0.8382  0.9669  0.9669  1.1069  1.1069  0.0168
  0.0613  0.8930  0.8930  0.8363  0.8363  0.6572  0.6572  0.4522  0.4522  0.2568
  0.2568  0.2304  0.7060  0.7060  0.5791  0.5791  0.6779  0.6110  0.6110  0.3418
  0.4469  0.4469

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       118.18527773
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223003.97745310
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.44786437
  PAW double counting   =     21563.86667146   -21613.49614890
  entropy T*S    EENTRO =        -0.16609659
  eigenvalues    EBANDS =     -3118.70467394
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.32328789 eV

  energy without entropy =     -470.15719130  energy(sigma->0) =     -470.24023959


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




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


    POTLOK:  cpu time      0.3400: real time      0.3424
    SETDIJ:  cpu time      0.0042: real time      0.0043
     EDDAV:  cpu time     18.8630: real time     19.0340
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.8223: real time      0.8297
    MIXING:  cpu time      0.0269: real time      0.0271
    --------------------------------------------
      LOOP:  cpu time     20.0576: real time     20.2387

 eigenvalue-minimisations  :  3368
 total energy-change (2. order) : 0.5432521E-06  (-0.1834261E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9652772 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.957040     -3.216220 electrons x Angstroem
 Tr[quadrupol]     -5111.344705

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.313757 eV
 added-field ion interaction         45.913031 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66740E-01    rms(broyden)= 0.66740E-01
  rms(prec ) = 0.77748E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4221
 13.9035  4.5321  4.5321  3.0468  2.3621  2.2179  2.2179  1.7362  1.7362  1.3155
  1.3155  1.4260  1.4260  1.3657  0.8610  0.8610  1.0153  1.0153  1.1254  1.1254
  0.0169  0.0634  0.6536  0.6536  0.8410  0.8410  0.4598  0.4598  0.2611  0.2611
  0.2272  0.8010  0.8010  0.7160  0.7160  0.3254  0.5527  0.5527  0.4641  0.4641
  0.6185  0.6185  0.6435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       118.63994462
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223010.75508986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.43973730
  PAW double counting   =     21564.30355216   -21613.93218827
  entropy T*S    EENTRO =        -0.16497393
  eigenvalues    EBANDS =     -3112.37554045
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.32328734 eV

  energy without entropy =     -470.15831341  energy(sigma->0) =     -470.24080038


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




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


    POTLOK:  cpu time      0.3388: real time      0.3411
    SETDIJ:  cpu time      0.0057: real time      0.0058
     EDDAV:  cpu time     18.4627: real time     18.6312
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.8377: real time      0.8451
    MIXING:  cpu time      0.0262: real time      0.0265
    --------------------------------------------
      LOOP:  cpu time     19.6725: real time     19.8511

 eigenvalue-minimisations  :  3312
 total energy-change (2. order) : 0.4263975E-02  (-0.1803562E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9708805 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.966532     -3.248116 electrons x Angstroem
 Tr[quadrupol]     -5114.809281

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.320011 eV
 added-field ion interaction         46.368367 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23378E-01    rms(broyden)= 0.23377E-01
  rms(prec ) = 0.25700E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4299
 14.0571  4.4804  4.4804  3.8356  2.3559  2.3559  1.7400  1.7400  1.9374  1.9374
  1.1924  1.1924  0.8037  0.8037  1.0175  1.0175  1.3137  1.1534  1.1534  0.0197
  0.0632  1.0191  1.0191  1.0380  0.6571  0.6571  0.8436  0.8436  0.4773  0.4773
  0.2615  0.2615  0.2325  0.8261  0.7118  0.7118  0.3302  0.5558  0.5558  0.4515
  0.4515  0.6239  0.6239  0.6339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.08902632
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223019.38803314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.44163639
  PAW double counting   =     21564.75953049   -21614.38817891
  entropy T*S    EENTRO =        -0.15160895
  eigenvalues    EBANDS =     -3104.20266665
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.31902337 eV

  energy without entropy =     -470.16741442  energy(sigma->0) =     -470.24321889


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




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


    POTLOK:  cpu time      0.3387: real time      0.3408
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     18.6290: real time     18.8012
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.8218: real time      0.8289
    MIXING:  cpu time      0.0282: real time      0.0284
    --------------------------------------------
      LOOP:  cpu time     19.8235: real time     20.0052

 eigenvalue-minimisations  :  3280
 total energy-change (2. order) : 0.7448180E-03  (-0.2180909E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9717800 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.970661     -3.261994 electrons x Angstroem
 Tr[quadrupol]     -5116.756637

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.322752 eV
 added-field ion interaction         46.566479 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14553E-01    rms(broyden)= 0.14553E-01
  rms(prec ) = 0.16075E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4002
 11.9503  4.2595  4.2595  3.4891  2.1549  2.1549  2.2056  1.9507  1.3289  1.3289
  1.5152  1.1316  1.1316  1.3232  0.9008  0.9008  0.9591  0.9591  1.0117  0.8732
  0.8732  0.0131  0.4781  0.4781  0.0819  0.9481  0.8524  0.8524  0.6870  0.6870
  0.2997  0.2997  0.2481  0.2481  0.3614  0.3614  0.5450  0.5450  0.7125  0.6483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.28439803
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223023.97547093
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.44070931
  PAW double counting   =     21564.85389516   -21614.48229264
  entropy T*S    EENTRO =        -0.14876830
  eigenvalues    EBANDS =     -3099.81202026
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.31827855 eV

  energy without entropy =     -470.16951024  energy(sigma->0) =     -470.24389440


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




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


    POTLOK:  cpu time      0.3361: real time      0.3385
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     18.9317: real time     19.1086
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.8303: real time      0.8381
    MIXING:  cpu time      0.0256: real time      0.0257
    --------------------------------------------
      LOOP:  cpu time     20.1317: real time     20.3191

 eigenvalue-minimisations  :  3432
 total energy-change (2. order) : 0.8726888E-03  (-0.1932139E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9732032 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.972116     -3.266882 electrons x Angstroem
 Tr[quadrupol]     -5120.244863

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.323720 eV
 added-field ion interaction         46.636255 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14946E-01    rms(broyden)= 0.14946E-01
  rms(prec ) = 0.16490E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4003
 12.1329  4.1693  4.1693  3.8545  2.0967  2.0967  2.1221  1.9583  1.5531  1.5531
  1.6144  1.4816  0.9532  0.9532  0.9676  0.9676  0.0128  1.0252  1.0252  1.0629
  0.9206  0.9206  0.4879  0.4879  0.1161  0.1161  0.2237  0.3070  0.3070  0.8930
  0.8028  0.8028  0.7927  0.6585  0.6585  0.4565  0.4565  0.6560  0.5071  0.5071
  0.5652

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.35320601
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223036.29418004
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.45355129
  PAW double counting   =     21563.52388671   -21613.15260718
  entropy T*S    EENTRO =        -0.14324053
  eigenvalues    EBANDS =     -3087.57929321
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.31740586 eV

  energy without entropy =     -470.17416533  energy(sigma->0) =     -470.24578559


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




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


    POTLOK:  cpu time      0.3368: real time      0.3392
    SETDIJ:  cpu time      0.0073: real time      0.0073
     EDDAV:  cpu time     18.6733: real time     18.8454
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.8534: real time      0.8609
    MIXING:  cpu time      0.0256: real time      0.0259
    --------------------------------------------
      LOOP:  cpu time     19.8979: real time     20.0802

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) : 0.5135979E-03  (-0.6033603E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9726001 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.971319     -3.264203 electrons x Angstroem
 Tr[quadrupol]     -5121.478270

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.323189 eV
 added-field ion interaction         46.598011 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94239E-02    rms(broyden)= 0.94239E-02
  rms(prec ) = 0.10588E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4270
 13.4815  4.1818  4.1818  4.0422  2.2097  2.2097  2.1029  1.4417  1.4417  1.7203
  1.7203  1.7038  0.9813  0.9813  0.0056  0.8814  0.8814  0.0816  0.5091  0.5091
  0.9049  0.9049  0.3006  0.3006  0.2266  0.2266  0.9863  0.9863  0.8656  0.8656
  0.9072  0.9072  0.8887  0.7443  0.7443  0.4251  0.4251  0.6931  0.6931  0.5102
  0.5102  0.6484

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.31549318
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223039.71013401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.45623494
  PAW double counting   =     21562.74838755   -21612.37668079
  entropy T*S    EENTRO =        -0.14486143
  eigenvalues    EBANDS =     -3084.12660278
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.31689226 eV

  energy without entropy =     -470.17203083  energy(sigma->0) =     -470.24446154


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




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


    POTLOK:  cpu time      0.3335: real time      0.3360
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time     18.5804: real time     18.7493
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.8170: real time      0.8243
    MIXING:  cpu time      0.0273: real time      0.0275
    --------------------------------------------
      LOOP:  cpu time     19.7651: real time     19.9440

 eigenvalue-minimisations  :  3312
 total energy-change (2. order) : 0.3798690E-03  (-0.3295250E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9725848 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.966332     -3.247446 electrons x Angstroem
 Tr[quadrupol]     -5123.393220

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.319879 eV
 added-field ion interaction         46.358795 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30026E-01    rms(broyden)= 0.30026E-01
  rms(prec ) = 0.31907E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4429
 13.7881  4.2187  4.2187  4.2062  2.1759  2.1759  2.0690  1.8534  1.7667  1.4286
  1.4286  1.5711  1.5711  0.9796  0.9796  0.0070  0.8814  0.8814  1.0274  1.0274
  0.9298  0.9298  0.0766  0.5243  0.5243  0.3116  0.3116  0.2119  0.2311  1.0114
  0.8360  0.8360  0.6698  0.6698  0.9036  0.8843  0.4587  0.4587  0.4083  0.7508
  0.6413  0.6413  0.5670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.07958606
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223046.28336024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.47056657
  PAW double counting   =     21562.60111915   -21612.22773137
  entropy T*S    EENTRO =        -0.14523678
  eigenvalues    EBANDS =     -3077.33272686
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.31651239 eV

  energy without entropy =     -470.17127561  energy(sigma->0) =     -470.24389400


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




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


    POTLOK:  cpu time      0.3413: real time      0.3436
    SETDIJ:  cpu time      0.0036: real time      0.0037
     EDDAV:  cpu time     21.0241: real time     21.2286
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.8292: real time      0.8366
    MIXING:  cpu time      0.0269: real time      0.0271
    --------------------------------------------
      LOOP:  cpu time     22.2268: real time     22.4413

 eigenvalue-minimisations  :  3664
 total energy-change (2. order) :-0.2353137E-03  (-0.8809852E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9756541 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.963172     -3.236826 electrons x Angstroem
 Tr[quadrupol]     -5125.603888

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.317790 eV
 added-field ion interaction         46.207191 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36971E-01    rms(broyden)= 0.36971E-01
  rms(prec ) = 0.41840E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4912
 14.7829  4.6740  4.3259  4.3259  2.8155  2.2044  2.2044  2.0567  1.7563  1.3921
  1.3921  1.5628  1.5628  1.1024  1.1024  0.8575  0.8575  0.0066  1.1169  1.0196
  1.0196  0.9124  0.9124  0.9874  0.0877  0.5726  0.5726  0.1873  0.3181  0.3181
  0.2249  0.9043  0.8190  0.8190  0.6954  0.6954  0.4362  0.4362  0.5838  0.5838
  0.6631  0.6631  0.6363  0.4454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       118.93007128
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223052.60215030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.47675235
  PAW double counting   =     21562.13285906   -21611.75891906
  entropy T*S    EENTRO =        -0.13683140
  eigenvalues    EBANDS =     -3070.87980071
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.31674771 eV

  energy without entropy =     -470.17991631  energy(sigma->0) =     -470.24833201


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




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


    POTLOK:  cpu time      0.3426: real time      0.3448
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time     18.0170: real time     18.1837
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.8286: real time      0.8363
    MIXING:  cpu time      0.0269: real time      0.0272
    --------------------------------------------
      LOOP:  cpu time     19.2216: real time     19.3984

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) :-0.2642953E-03  (-0.1440562E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9769095 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.957958     -3.219305 electrons x Angstroem
 Tr[quadrupol]     -5127.926704

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.314359 eV
 added-field ion interaction         45.957074 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40393E-01    rms(broyden)= 0.40393E-01
  rms(prec ) = 0.47979E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4271
 12.1107  4.6512  3.6593  3.6143  2.5617  1.9859  1.9859  1.9329  1.9329  0.8500
  0.8500  1.2248  1.2248  1.3326  1.3326  1.3350  0.0032  1.0046  1.0046  1.0645
  1.0645  0.1005  0.1005  0.1949  0.2707  0.2707  0.6103  0.6103  0.8790  0.8790
  0.7689  0.7689  0.5726  0.5726  0.4854  0.4854  0.6949  0.6949  0.7626  0.6349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       118.68338533
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223059.59188273
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.48566365
  PAW double counting   =     21561.28825978   -21610.91496327
  entropy T*S    EENTRO =        -0.13136645
  eigenvalues    EBANDS =     -3063.65737940
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.31701200 eV

  energy without entropy =     -470.18564555  energy(sigma->0) =     -470.25132878


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




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


    POTLOK:  cpu time      0.3363: real time      0.3386
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     18.4449: real time     18.6194
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.8294: real time      0.8371
    MIXING:  cpu time      0.0252: real time      0.0254
    --------------------------------------------
      LOOP:  cpu time     19.6422: real time     19.8269

 eigenvalue-minimisations  :  3288
 total energy-change (2. order) : 0.1418879E-02  (-0.2674545E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9759051 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.953309     -3.203681 electrons x Angstroem
 Tr[quadrupol]     -5128.435547

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.311315 eV
 added-field ion interaction         45.734032 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34433E-01    rms(broyden)= 0.34433E-01
  rms(prec ) = 0.40552E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4147
 12.1316  4.6647  3.7179  3.6889  2.5616  1.9998  1.9998  2.0025  2.0025  0.8157
  0.8157  1.0870  1.0870  1.3059  1.3059  1.2922  1.1232  1.1232  0.0013  0.7251
  0.7251  1.0465  1.0465  0.0939  0.1648  0.1648  0.2736  0.2736  0.8895  0.8895
  0.8029  0.8029  0.3742  0.5845  0.5845  0.5027  0.5027  0.6970  0.6970  0.7580
  0.6752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       118.46338688
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223061.53223720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.48488337
  PAW double counting   =     21560.86889403   -21610.49540237
  entropy T*S    EENTRO =        -0.13396954
  eigenvalues    EBANDS =     -3061.49241939
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.31559312 eV

  energy without entropy =     -470.18162359  energy(sigma->0) =     -470.24860836


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




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


    POTLOK:  cpu time      0.3386: real time      0.3408
    SETDIJ:  cpu time      0.0064: real time      0.0065
     EDDAV:  cpu time     18.7169: real time     18.8906
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.8253: real time      0.8336
    MIXING:  cpu time      0.0253: real time      0.0255
    --------------------------------------------
      LOOP:  cpu time     19.9133: real time     20.0976

 eigenvalue-minimisations  :  3368
 total energy-change (2. order) : 0.1627614E-03  (-0.1601273E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9766266 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.951120     -3.196325 electrons x Angstroem
 Tr[quadrupol]     -5128.537205

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.309887 eV
 added-field ion interaction         45.629025 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33837E-01    rms(broyden)= 0.33837E-01
  rms(prec ) = 0.40931E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4232
 12.6112  4.6968  3.7853  3.7853  2.5643  2.0247  2.0247  2.0456  2.0456  1.1879
  1.1879  0.0046  0.9327  0.9327  0.7465  0.7465  1.3023  1.3023  1.3537  0.1164
  0.1164  0.1917  0.2812  0.2812  0.6192  0.6192  1.0899  1.0899  0.4426  0.4426
  0.5751  0.5751  0.8203  0.8203  0.9593  0.9593  0.6330  0.6330  0.6321  0.8438
  0.8438  0.9093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       118.35980842
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223061.71220191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.48399364
  PAW double counting   =     21560.73520755   -21610.36182307
  entropy T*S    EENTRO =        -0.13222153
  eigenvalues    EBANDS =     -3061.20946455
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.31543036 eV

  energy without entropy =     -470.18320883  energy(sigma->0) =     -470.24931959


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




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


    POTLOK:  cpu time      0.3386: real time      0.3409
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     17.2522: real time     17.4142
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.8448: real time      0.8517
    MIXING:  cpu time      0.0261: real time      0.0267
    --------------------------------------------
      LOOP:  cpu time     18.4686: real time     18.6403

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) : 0.3709064E-03  (-0.5260259E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9766007 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.948686     -3.188144 electrons x Angstroem
 Tr[quadrupol]     -5128.579762

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.308303 eV
 added-field ion interaction         45.512240 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32383E-01    rms(broyden)= 0.32383E-01
  rms(prec ) = 0.39549E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4706
 13.6568  4.6924  4.0063  3.4596  3.4596  2.2877  2.0136  2.0136  1.7843  1.7843
  1.3776  1.3776  1.1117  1.1117  1.1324  1.1324  0.7661  0.7661  1.0906  1.0906
  0.0004  1.1187  0.7078  0.7078  0.1164  0.1164  0.7810  0.7810  0.1903  0.2746
  0.2746  0.9518  0.8452  0.8452  0.7496  0.7496  0.6036  0.6036  0.4513  0.4513
  0.5780  0.5780  0.6459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       118.24460784
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223061.87092631
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.48567993
  PAW double counting   =     21560.93771724   -21610.56467035
  entropy T*S    EENTRO =        -0.13206656
  eigenvalues    EBANDS =     -3060.93667233
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.31505946 eV

  energy without entropy =     -470.18299290  energy(sigma->0) =     -470.24902618


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




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


    POTLOK:  cpu time      0.3420: real time      0.3443
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     18.5442: real time     18.7147
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.8240: real time      0.8311
    MIXING:  cpu time      0.0272: real time      0.0274
    --------------------------------------------
      LOOP:  cpu time     19.7430: real time     19.9231

 eigenvalue-minimisations  :  3320
 total energy-change (2. order) : 0.1054098E-02  (-0.1032490E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9763728 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.941210     -3.163020 electrons x Angstroem
 Tr[quadrupol]     -5129.015629

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.303463 eV
 added-field ion interaction         45.153571 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29770E-01    rms(broyden)= 0.29770E-01
  rms(prec ) = 0.36548E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5066
 14.7601  4.6909  4.0756  3.6602  3.6602  2.0124  2.0124  2.1345  2.1103  2.1103
  1.4260  1.4260  1.1478  1.1478  0.9191  0.9191  0.7085  0.7085  1.1374  1.1374
  1.1949  0.0010  1.0356  1.0356  0.1199  0.1199  0.6900  0.6900  0.1944  0.2877
  0.2877  0.8612  0.8612  0.8117  0.8117  0.7578  0.7578  0.5581  0.5581  0.4432
  0.4432  0.6072  0.6072  0.6502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.89077814
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223063.23668339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.48742076
  PAW double counting   =     21561.09112651   -21610.71861569
  entropy T*S    EENTRO =        -0.13275858
  eigenvalues    EBANDS =     -3059.21654420
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.31400536 eV

  energy without entropy =     -470.18124678  energy(sigma->0) =     -470.24762607


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




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


    POTLOK:  cpu time      0.3370: real time      0.3400
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     18.9425: real time     19.1215
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.8384: real time      0.8460
    MIXING:  cpu time      0.0271: real time      0.0273
    --------------------------------------------
      LOOP:  cpu time     20.1512: real time     20.3410

 eigenvalue-minimisations  :  3400
 total energy-change (2. order) : 0.1059445E-02  (-0.1203865E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9763689 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.932551     -3.133922 electrons x Angstroem
 Tr[quadrupol]     -5129.434276

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.297905 eV
 added-field ion interaction         44.738184 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28118E-01    rms(broyden)= 0.28118E-01
  rms(prec ) = 0.34602E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3656
  8.9803  4.4067  4.0774  2.7993  2.7993  1.9841  1.9841  1.6265  1.6265  1.7744
  1.5970  1.5970  1.1669  1.1669  1.3924  1.3924  0.0014  1.0437  1.0437  0.0873
  0.5445  0.5445  0.1502  0.1650  0.2418  0.9561  0.9561  0.9039  0.9039  0.6814
  0.6814  0.3526  0.5048  0.5048  0.5615  0.6603  0.6603  0.7275  0.6889  0.6889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.48094927
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223064.44778802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.48842211
  PAW double counting   =     21561.24585885   -21610.87362368
  entropy T*S    EENTRO =        -0.13320801
  eigenvalues    EBANDS =     -3057.59482752
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.31294591 eV

  energy without entropy =     -470.17973790  energy(sigma->0) =     -470.24634191


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




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


    POTLOK:  cpu time      0.3375: real time      0.3399
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     18.1811: real time     18.3534
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.8506: real time      0.8579
    MIXING:  cpu time      0.0264: real time      0.0266
    --------------------------------------------
      LOOP:  cpu time     19.4005: real time     19.5827

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.2013682E-02  (-0.6716234E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9755964 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.918314     -3.086075 electrons x Angstroem
 Tr[quadrupol]     -5129.324074

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.288878 eV
 added-field ion interaction         44.055156 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20125E-01    rms(broyden)= 0.20125E-01
  rms(prec ) = 0.24535E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4264
  9.9243  5.6142  4.0884  2.9326  2.9326  2.0696  2.0103  1.7247  1.7247  1.7889
  1.5818  1.5818  1.2824  1.2824  1.4120  1.4120  0.9792  0.9792  0.0121  1.0286
  1.0286  0.0781  0.5320  0.5320  0.1387  0.2122  0.2713  0.2713  0.7332  0.7332
  0.8835  0.8835  0.4755  0.4755  0.8158  0.8158  0.5642  0.6785  0.6785  0.6592
  0.6592

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.80694863
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223062.64053520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.48488686
  PAW double counting   =     21562.12729897   -21611.75641196
  entropy T*S    EENTRO =        -0.13700631
  eigenvalues    EBANDS =     -3058.71738430
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.31093223 eV

  energy without entropy =     -470.17392592  energy(sigma->0) =     -470.24242907


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




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


    POTLOK:  cpu time      0.3367: real time      0.3392
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     18.6192: real time     18.7891
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.8271: real time      0.8338
    MIXING:  cpu time      0.0274: real time      0.0276
    --------------------------------------------
      LOOP:  cpu time     19.8171: real time     19.9964

 eigenvalue-minimisations  :  3304
 total energy-change (2. order) : 0.1006451E-02  (-0.3274859E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9750255 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.907267     -3.048953 electrons x Angstroem
 Tr[quadrupol]     -5130.726946

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.281970 eV
 added-field ion interaction         43.525222 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16078E-01    rms(broyden)= 0.16078E-01
  rms(prec ) = 0.19616E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4664
 11.5972  5.7037  4.0974  3.3346  2.4443  2.4443  1.9404  1.9404  1.6127  1.6127
  1.8067  1.7334  1.2749  1.2749  1.4473  1.2797  0.9923  0.9923  0.0093  1.0482
  1.0482  0.1165  0.1165  0.5466  0.5466  0.1832  0.2492  0.6931  0.6931  0.3238
  0.8958  0.8958  0.9227  0.4764  0.4764  0.7878  0.7878  0.5686  0.6501  0.6501
  0.6858  0.6858

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.28392214
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223066.55325616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.49089582
  PAW double counting   =     21562.60033032   -21612.22985824
  entropy T*S    EENTRO =        -0.13867356
  eigenvalues    EBANDS =     -3054.28455719
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.30992578 eV

  energy without entropy =     -470.17125222  energy(sigma->0) =     -470.24058900


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




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


    POTLOK:  cpu time      0.3385: real time      0.3414
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time     19.5835: real time     19.7592
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.8276: real time      0.8347
    MIXING:  cpu time      0.0268: real time      0.0269
    --------------------------------------------
      LOOP:  cpu time     20.7828: real time     20.9687

 eigenvalue-minimisations  :  3536
 total energy-change (2. order) : 0.4238278E-03  (-0.3693843E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9749311 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.901711     -3.030279 electrons x Angstroem
 Tr[quadrupol]     -5131.177378

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.278527 eV
 added-field ion interaction         43.258639 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15248E-01    rms(broyden)= 0.15248E-01
  rms(prec ) = 0.18612E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5137
 12.8892  5.8781  4.1419  3.3949  2.4728  2.4728  2.2398  2.2398  1.6371  1.6371
  1.8095  1.7894  1.2938  1.2938  1.4237  0.9897  0.9897  1.0768  1.0768  1.1589
  1.1589  0.0098  0.0991  0.0991  0.5474  0.5474  0.2211  0.2211  0.7237  0.7237
  0.3211  0.9949  0.8672  0.8672  0.8980  0.4913  0.4913  0.7454  0.6627  0.6627
  0.5964  0.5964  0.6388

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.02078228
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223068.12269512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.49184717
  PAW double counting   =     21562.76594024   -21612.39534985
  entropy T*S    EENTRO =        -0.13850261
  eigenvalues    EBANDS =     -3052.45279516
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.30950195 eV

  energy without entropy =     -470.17099934  energy(sigma->0) =     -470.24025065


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




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


    POTLOK:  cpu time      0.3363: real time      0.3391
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     18.7672: real time     18.9367
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.8291: real time      0.8360
    MIXING:  cpu time      0.0280: real time      0.0282
    --------------------------------------------
      LOOP:  cpu time     19.9682: real time     20.1477

 eigenvalue-minimisations  :  3336
 total energy-change (2. order) : 0.6331966E-03  (-0.1270354E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9740126 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.893749     -3.003525 electrons x Angstroem
 Tr[quadrupol]     -5131.686299

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.273631 eV
 added-field ion interaction         42.876717 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10404E-01    rms(broyden)= 0.10404E-01
  rms(prec ) = 0.12320E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5666
 14.6024  6.1951  4.1300  3.5303  2.8470  2.8470  2.1591  2.1591  1.7969  1.6336
  1.6336  1.6752  1.4585  1.4585  1.2964  1.2964  1.4227  0.0059  0.9862  0.9862
  1.0710  1.0710  0.0984  0.0984  0.5436  0.5436  0.2176  0.2906  0.2906  0.7609
  0.7609  0.8883  0.8883  0.4767  0.4767  0.7769  0.7769  0.8430  0.6680  0.6680
  0.5960  0.5960  0.7092  0.7014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.64375732
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223070.20015517
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.49454985
  PAW double counting   =     21563.11451508   -21612.74401844
  entropy T*S    EENTRO =        -0.14101263
  eigenvalues    EBANDS =     -3049.99777585
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.30886876 eV

  energy without entropy =     -470.16785612  energy(sigma->0) =     -470.23836244


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




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


    POTLOK:  cpu time      0.3410: real time      0.3440
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     18.6722: real time     18.8441
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.8288: real time      0.8360
    MIXING:  cpu time      0.0281: real time      0.0283
    --------------------------------------------
      LOOP:  cpu time     19.8767: real time     20.0592

 eigenvalue-minimisations  :  3320
 total energy-change (2. order) : 0.2911985E-03  (-0.7681370E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9738132 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.889248     -2.988396 electrons x Angstroem
 Tr[quadrupol]     -5131.946323

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.270881 eV
 added-field ion interaction         42.660742 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.85230E-02    rms(broyden)= 0.85230E-02
  rms(prec ) = 0.10151E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5419
 15.0260  5.0266  3.3357  3.3357  2.5974  2.2021  2.2021  1.9562  1.9562  1.4321
  1.4321  1.1360  1.1360  1.0435  1.0435  1.3453  1.3453  1.1847  1.1847  0.0512
  0.0868  0.0868  0.5636  0.5636  0.2290  0.2815  0.2815  1.0486  0.8984  0.8984
  0.5000  0.5000  0.8400  0.8400  0.8911  0.5171  0.6778  0.6778  0.7366  0.5867

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.43053165
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223071.18733034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.49542919
  PAW double counting   =     21563.18340156   -21612.81287575
  entropy T*S    EENTRO =        -0.14182196
  eigenvalues    EBANDS =     -3048.79718299
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.30857756 eV

  energy without entropy =     -470.16675559  energy(sigma->0) =     -470.23766657


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




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


    POTLOK:  cpu time      0.3457: real time      0.3479
    SETDIJ:  cpu time      0.0041: real time      0.0042
     EDDAV:  cpu time     18.4688: real time     18.6355
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.8351: real time      0.8420
    MIXING:  cpu time      0.0255: real time      0.0257
    --------------------------------------------
      LOOP:  cpu time     19.6810: real time     19.8571

 eigenvalue-minimisations  :  3296
 total energy-change (2. order) : 0.4540638E-03  (-0.1360633E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9729198 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.882133     -2.964486 electrons x Angstroem
 Tr[quadrupol]     -5132.022355

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.266563 eV
 added-field ion interaction         42.319405 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.80789E-02    rms(broyden)= 0.80789E-02
  rms(prec ) = 0.84828E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6180
 16.3974  5.6036  4.1859  3.2656  2.5827  2.3891  2.3359  1.8164  1.8164  1.6921
  1.6921  1.5135  1.4396  1.2316  1.2316  1.0651  1.0651  0.0421  0.1130  0.1130
  0.1766  0.1766  1.1298  1.1298  0.5838  0.5838  0.3471  0.9700  0.9700  0.9104
  0.9104  0.5500  0.5500  0.9644  0.5166  0.8036  0.8036  0.6258  0.6258  0.7094
  0.7094

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.09351234
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223071.17648965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.49597321
  PAW double counting   =     21563.27207389   -21612.90152741
  entropy T*S    EENTRO =        -0.14473915
  eigenvalues    EBANDS =     -3048.46819783
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.30812349 eV

  energy without entropy =     -470.16338435  energy(sigma->0) =     -470.23575392


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




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


    POTLOK:  cpu time      0.3453: real time      0.3479
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     16.7912: real time     16.9481
       DOS:  cpu time      0.0019: real time      0.0020
    CHARGE:  cpu time      0.8436: real time      0.8509
    MIXING:  cpu time      0.0264: real time      0.0266
    --------------------------------------------
      LOOP:  cpu time     18.0125: real time     18.1795

 eigenvalue-minimisations  :  2896
 total energy-change (2. order) : 0.2835259E-03  (-0.1098149E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9731616 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.873789     -2.936445 electrons x Angstroem
 Tr[quadrupol]     -5132.746424

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.261545 eV
 added-field ion interaction         41.919115 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63233E-02    rms(broyden)= 0.63233E-02
  rms(prec ) = 0.68143E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6983
 19.7442  5.9051  4.4826  3.1463  2.6640  2.4391  2.1255  1.8672  1.8346  1.8346
  1.6098  1.6098  1.1398  1.1398  1.2320  1.2320  1.0600  1.0600  1.2199  1.2199
  0.0347  1.1135  0.0940  0.1228  0.1444  0.2928  0.2928  0.6463  0.6463  0.8660
  0.8660  0.8116  0.8116  0.9288  0.5647  0.5647  0.5070  0.6245  0.6245  0.7954
  0.7047  0.7047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.69824091
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223073.21833113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.49716435
  PAW double counting   =     21563.34451394   -21612.97392953
  entropy T*S    EENTRO =        -0.14451032
  eigenvalues    EBANDS =     -3046.03225928
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.30783997 eV

  energy without entropy =     -470.16332965  energy(sigma->0) =     -470.23558481


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




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


    POTLOK:  cpu time      0.3440: real time      0.3464
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     16.8927: real time     17.0454
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.8260: real time      0.8336
    MIXING:  cpu time      0.0268: real time      0.0270
    --------------------------------------------
      LOOP:  cpu time     18.0959: real time     18.2588

 eigenvalue-minimisations  :  2848
 total energy-change (2. order) : 0.1907202E-03  (-0.8575763E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9729876 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.868998     -2.920344 electrons x Angstroem
 Tr[quadrupol]     -5133.006992

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.258684 eV
 added-field ion interaction         41.689267 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26861E-02    rms(broyden)= 0.26861E-02
  rms(prec ) = 0.29572E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7287
 21.1515  6.0435  4.4891  3.0598  2.6954  2.4968  2.0176  2.0176  1.8221  1.8221
  1.6485  1.6485  1.3231  1.3231  0.0358  0.1133  0.1133  1.0096  1.0096  1.2310
  1.2310  1.3086  0.1640  0.3093  0.3093  1.1032  1.1032  1.1024  0.6435  0.6435
  0.4953  0.4953  0.9600  0.9600  0.8558  0.8558  0.4901  0.7897  0.7164  0.7164
  0.6235  0.6922  0.6922

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.47125282
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223074.02271793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.49836223
  PAW double counting   =     21563.49450068   -21613.12390653
  entropy T*S    EENTRO =        -0.14477509
  eigenvalues    EBANDS =     -3045.00163652
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.30764925 eV

  energy without entropy =     -470.16287416  energy(sigma->0) =     -470.23526170


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




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


    POTLOK:  cpu time      0.3462: real time      0.3488
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     18.3823: real time     18.7722
       DOS:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.8299: real time      0.8377
    MIXING:  cpu time      0.0270: real time      0.0272
    --------------------------------------------
      LOOP:  cpu time     19.5910: real time     19.9913

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) : 0.8986818E-04  (-0.3534302E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9728089 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.865837     -2.909724 electrons x Angstroem
 Tr[quadrupol]     -5133.227000

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.256806 eV
 added-field ion interaction         41.537657 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14560E-02    rms(broyden)= 0.14560E-02
  rms(prec ) = 0.16873E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8842
 24.9964  8.2797  4.5077  3.4904  2.7614  2.7614  2.2344  2.0576  2.0576  1.7948
  1.5627  1.5627  1.6054  1.6054  1.2399  1.2399  1.0488  1.0488  1.3134  0.0413
  0.1166  0.1166  0.1695  0.1967  1.1327  1.1327  0.5668  0.5668  0.3687  1.0798
  0.5439  0.5439  0.9095  0.9095  0.8263  0.8263  0.9200  0.5279  0.7749  0.7749
  0.6487  0.6487  0.6956  0.6956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.32152152
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223074.79213921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.49865079
  PAW double counting   =     21563.61950561   -21613.24881164
  entropy T*S    EENTRO =        -0.14507397
  eigenvalues    EBANDS =     -3044.08248357
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.30755938 eV

  energy without entropy =     -470.16248541  energy(sigma->0) =     -470.23502240


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




--------------------------------------- Iteration      1(  81)  ---------------------------------------


    POTLOK:  cpu time      0.3453: real time      0.3477
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     17.1924: real time     17.3688
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.8250: real time      0.8325
    MIXING:  cpu time      0.0269: real time      0.0271
    --------------------------------------------
      LOOP:  cpu time     18.3947: real time     18.5811

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) :-0.5274394E-04  (-0.2854840E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9728695 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.864973     -2.906818 electrons x Angstroem
 Tr[quadrupol]     -5133.506944

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.256294 eV
 added-field ion interaction         41.496175 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99515E-03    rms(broyden)= 0.99515E-03
  rms(prec ) = 0.12402E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9826
 26.7015  7.5464  3.6460  3.6460  2.6414  2.6414  2.2847  1.9794  1.9794  1.5833
  1.5833  1.5713  1.5713  1.4202  1.4202  0.0408  0.0993  0.1409  0.1409  1.1237
  1.1237  1.1911  1.1535  1.1535  0.5922  0.5922  0.3639  0.3639  0.9472  0.9472
  0.8448  0.8448  0.5206  0.5759  0.5759  0.7783  0.7783  0.6993  0.6993  0.7968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.28055203
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223074.91421002
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.49702813
  PAW double counting   =     21563.56146331   -21613.19066774
  entropy T*S    EENTRO =        -0.14505194
  eigenvalues    EBANDS =     -3043.91799698
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.30761212 eV

  energy without entropy =     -470.16256019  energy(sigma->0) =     -470.23508616


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




--------------------------------------- Iteration      1(  82)  ---------------------------------------


    POTLOK:  cpu time      0.3439: real time      0.3461
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     16.1454: real time     16.2962
       DOS:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.8160: real time      0.8238
    MIXING:  cpu time      0.0256: real time      0.0260
    --------------------------------------------
      LOOP:  cpu time     17.3373: real time     17.4985

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.3276140E-04  (-0.1369874E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9729221 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.865379     -2.908183 electrons x Angstroem
 Tr[quadrupol]     -5133.501753

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.256534 eV
 added-field ion interaction         41.515667 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10802E-02    rms(broyden)= 0.10802E-02
  rms(prec ) = 0.13552E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0779
 30.7244  8.4672  3.6109  3.6109  2.6479  2.6479  2.2641  1.9595  1.9595  1.8159
  1.8159  1.4351  1.4351  1.5393  0.0412  0.1316  0.1316  0.1041  1.2884  1.2884
  1.1119  1.1119  1.1900  0.9890  0.9890  0.3520  0.3520  0.8645  0.8645  0.5999
  0.5999  0.4973  0.4973  0.9708  0.8873  0.8873  0.8188  0.6528  0.6528  0.6923
  0.6923

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.29980301
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223074.09495892
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.49535611
  PAW double counting   =     21563.47763744   -21613.10674313
  entropy T*S    EENTRO =        -0.14501065
  eigenvalues    EBANDS =     -3044.75499984
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.30764488 eV

  energy without entropy =     -470.16263424  energy(sigma->0) =     -470.23513956


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




--------------------------------------- Iteration      1(  83)  ---------------------------------------


    POTLOK:  cpu time      0.3496: real time      0.3526
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     16.3885: real time     16.5391
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.8251: real time      0.8324
    MIXING:  cpu time      0.0261: real time      0.0263
    --------------------------------------------
      LOOP:  cpu time     17.5966: real time     17.7579

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) : 0.3822352E-04  (-0.6383085E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9729292 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.863869     -2.903108 electrons x Angstroem
 Tr[quadrupol]     -5133.570233

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.255640 eV
 added-field ion interaction         41.443218 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11606E-02    rms(broyden)= 0.11606E-02
  rms(prec ) = 0.13613E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1477
 32.4257  9.6309  4.0340  3.6461  2.6320  2.6320  2.2044  2.0890  2.0890  1.9070
  1.9070  1.7402  1.3729  1.3729  1.3695  1.3695  0.0412  0.1184  0.1184  0.1270
  1.1744  1.1744  1.1869  0.5214  0.5214  0.3839  0.3839  1.0812  1.0812  0.8539
  0.8539  0.9361  0.9361  0.9048  0.5431  0.5431  0.8341  0.5925  0.7090  0.7090
  0.7253  0.7253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.22824918
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223073.95590021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.49533664
  PAW double counting   =     21563.61808617   -21613.24719189
  entropy T*S    EENTRO =        -0.14510008
  eigenvalues    EBANDS =     -3044.82235755
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.30760666 eV

  energy without entropy =     -470.16250658  energy(sigma->0) =     -470.23505662


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




--------------------------------------- Iteration      1(  84)  ---------------------------------------


    POTLOK:  cpu time      0.3443: real time      0.3465
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     14.7079: real time     14.8543
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.8313: real time      0.8387
    MIXING:  cpu time      0.0270: real time      0.0272
    --------------------------------------------
      LOOP:  cpu time     15.9163: real time     16.0725

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) :-0.7941737E-05  (-0.5483850E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9728776 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.863956     -2.903403 electrons x Angstroem
 Tr[quadrupol]     -5133.556187

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.255692 eV
 added-field ion interaction         41.447428 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63488E-03    rms(broyden)= 0.63487E-03
  rms(prec ) = 0.78017E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1780
 33.2758 10.2549  4.2513  3.6566  2.7712  2.7712  2.4002  2.1233  2.1233  2.0158
  2.0158  1.5082  1.5082  1.5675  1.3348  1.3348  0.0412  0.1218  0.1218  0.1245
  1.1948  1.1948  1.1886  0.3741  0.3741  0.5526  0.5526  1.0255  1.0255  1.0786
  0.8279  0.8279  0.8402  0.8402  0.9301  0.9301  0.5233  0.5233  0.7222  0.7222
  0.6724  0.6724  0.7376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.23240695
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223073.39236390
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.49481620
  PAW double counting   =     21563.73992698   -21613.36906269
  entropy T*S    EENTRO =        -0.14523451
  eigenvalues    EBANDS =     -3045.38937471
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.30761460 eV

  energy without entropy =     -470.16238009  energy(sigma->0) =     -470.23499735


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




--------------------------------------- Iteration      1(  85)  ---------------------------------------


    POTLOK:  cpu time      0.3452: real time      0.3477
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     15.0887: real time     15.2285
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.8298: real time      0.8374
    MIXING:  cpu time      0.0266: real time      0.0268
    --------------------------------------------
      LOOP:  cpu time     16.2959: real time     16.4461

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) :-0.2372591E-04  (-0.3360689E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9729279 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.864167     -2.904110 electrons x Angstroem
 Tr[quadrupol]     -5133.553317

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.255816 eV
 added-field ion interaction         41.457522 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55267E-03    rms(broyden)= 0.55266E-03
  rms(prec ) = 0.75770E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2041
 33.9082 10.5777  5.0970  3.6392  2.9271  2.9271  2.5094  2.0592  2.0167  2.0167
  1.8561  1.7893  1.4917  1.4917  0.0410  0.1200  0.1200  0.1245  1.3622  1.3622
  1.3375  1.1820  1.1820  0.3739  0.3739  0.5305  0.5305  1.1015  1.1015  0.8336
  0.8336  1.0694  0.9591  0.9591  0.9346  0.8416  0.8416  0.5381  0.5381  0.7194
  0.7194  0.6313  0.7052  0.7052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.24237585
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223072.93895010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.49436679
  PAW double counting   =     21563.78110312   -21613.41021356
  entropy T*S    EENTRO =        -0.14513028
  eigenvalues    EBANDS =     -3045.85246124
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.30763833 eV

  energy without entropy =     -470.16250805  energy(sigma->0) =     -470.23507319


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




--------------------------------------- Iteration      1(  86)  ---------------------------------------


    POTLOK:  cpu time      0.3416: real time      0.3442
    SETDIJ:  cpu time      0.0049: real time      0.0050
     EDDAV:  cpu time     14.1698: real time     14.3077
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.8230: real time      0.8303
    MIXING:  cpu time      0.0272: real time      0.0274
    --------------------------------------------
      LOOP:  cpu time     15.3673: real time     15.5154

 eigenvalue-minimisations  :  2264
 total energy-change (2. order) : 0.8564413E-05  (-0.2842653E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9729023 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.863555     -2.902055 electrons x Angstroem
 Tr[quadrupol]     -5133.574596

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.255454 eV
 added-field ion interaction         41.428186 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52896E-03    rms(broyden)= 0.52896E-03
  rms(prec ) = 0.67096E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2974
 33.3844 10.2031  5.3181  3.3807  2.9019  2.5754  2.1529  2.1529  2.1481  2.1481
  1.5854  1.5854  1.5086  1.5086  1.4603  1.4603  0.0549  0.0626  0.1020  1.2279
  1.2279  0.3166  0.3166  0.5111  0.5111  0.4695  0.7021  0.7021  0.8725  0.8725
  1.0888  0.9281  0.9281  0.9549  0.9549  0.7392  0.7392  0.7761  0.6778  0.6870

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.21340188
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223072.75014468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.49406885
  PAW double counting   =     21563.80435881   -21613.43348613
  entropy T*S    EENTRO =        -0.14516649
  eigenvalues    EBANDS =     -3046.01193310
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.30762976 eV

  energy without entropy =     -470.16246327  energy(sigma->0) =     -470.23504652


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




--------------------------------------- Iteration      1(  87)  ---------------------------------------


    POTLOK:  cpu time      0.3413: real time      0.3437
    SETDIJ:  cpu time      0.0049: real time      0.0050
     EDDAV:  cpu time     14.1205: real time     14.2586
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.8279: real time      0.8386
    MIXING:  cpu time      0.0246: real time      0.0248
    --------------------------------------------
      LOOP:  cpu time     15.3211: real time     15.4726

 eigenvalue-minimisations  :  2216
 total energy-change (2. order) : 0.4414935E-05  (-0.2893918E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9729111 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.863003     -2.900198 electrons x Angstroem
 Tr[quadrupol]     -5133.655511

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.255128 eV
 added-field ion interaction         41.401677 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53910E-03    rms(broyden)= 0.53910E-03
  rms(prec ) = 0.71206E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3804
 34.4095 11.0942  7.1892  3.4561  3.2022  2.5830  2.3210  2.3210  2.0789  2.0789
  1.5403  1.5403  1.6676  1.6676  1.4995  1.2847  1.2847  0.0531  0.0655  0.1025
  1.3364  0.3113  0.3113  0.9804  0.9804  1.0570  1.0570  0.4678  0.5463  0.5463
  0.7041  0.7041  0.9211  0.9211  0.7308  0.7308  0.8153  0.8153  0.6862  0.6862
  0.8473

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.18722007
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223072.92281719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.49394609
  PAW double counting   =     21563.81043700   -21613.43958834
  entropy T*S    EENTRO =        -0.14510992
  eigenvalues    EBANDS =     -3045.81298413
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.30762535 eV

  energy without entropy =     -470.16251542  energy(sigma->0) =     -470.23507039


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




--------------------------------------- Iteration      1(  88)  ---------------------------------------


    POTLOK:  cpu time      0.3460: real time      0.3486
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     13.5514: real time     13.6802
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.8249: real time      0.8324
    MIXING:  cpu time      0.0263: real time      0.0266
    --------------------------------------------
      LOOP:  cpu time     14.7541: real time     14.8934

 eigenvalue-minimisations  :  2104
 total energy-change (2. order) : 0.1188443E-04  (-0.1484425E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9729248 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.862505     -2.898526 electrons x Angstroem
 Tr[quadrupol]     -5133.748089

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.254833 eV
 added-field ion interaction         41.377802 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74296E-03    rms(broyden)= 0.74296E-03
  rms(prec ) = 0.91029E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4474
 34.5707 13.6164  7.6980  3.8697  3.2953  2.5379  2.2993  2.2993  2.1922  2.0685
  1.6258  1.6258  1.7233  1.7233  1.5994  0.0520  0.0629  0.1008  1.2829  1.2829
  1.3029  1.3029  0.3241  0.3241  1.0595  1.0595  0.9579  0.9579  0.4842  0.4842
  0.4694  0.7019  0.7019  0.9104  0.9104  0.8398  0.8398  0.7691  0.7691  0.7032
  0.7032  0.6901

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.16363932
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223073.18061938
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.49375226
  PAW double counting   =     21563.78878081   -21613.41795478
  entropy T*S    EENTRO =        -0.14507168
  eigenvalues    EBANDS =     -3045.53141111
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.30761346 eV

  energy without entropy =     -470.16254179  energy(sigma->0) =     -470.23507763


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




--------------------------------------- Iteration      1(  89)  ---------------------------------------


    POTLOK:  cpu time      0.3484: real time      0.3507
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     16.1685: real time     16.3140
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.8284: real time      0.8360
    MIXING:  cpu time      0.0267: real time      0.0269
    --------------------------------------------
      LOOP:  cpu time     17.3784: real time     17.5339

 eigenvalue-minimisations  :  2304
 total energy-change (2. order) : 0.7933006E-05  (-0.2021518E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9728705 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.862263     -2.897713 electrons x Angstroem
 Tr[quadrupol]     -5133.810458

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.254690 eV
 added-field ion interaction         41.366193 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30239E-03    rms(broyden)= 0.30238E-03
  rms(prec ) = 0.39751E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4955
 35.0310 15.3979  8.1787  3.9090  3.4353  2.4839  2.4839  2.2888  2.2888  2.0058
  1.6643  1.6643  1.7766  1.7766  1.5969  0.0509  0.0529  0.1043  1.3170  1.3170
  1.4190  0.3412  0.3412  1.2368  1.0506  1.0506  0.5068  0.5068  0.4951  0.7018
  0.7018  1.0648  1.0648  0.9895  0.9067  0.9067  0.8407  0.8407  0.7354  0.7354
  0.5879  0.6925  0.7667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.15217354
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223073.39370627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.49344545
  PAW double counting   =     21563.74729302   -21613.37651680
  entropy T*S    EENTRO =        -0.14519778
  eigenvalues    EBANDS =     -3045.30636778
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.30760553 eV

  energy without entropy =     -470.16240775  energy(sigma->0) =     -470.23500664


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




--------------------------------------- Iteration      1(  90)  ---------------------------------------


    POTLOK:  cpu time      0.3503: real time      0.3529
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     13.2024: real time     13.3294
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.8296: real time      0.8371
    MIXING:  cpu time      0.0272: real time      0.0274
    --------------------------------------------
      LOOP:  cpu time     14.4156: real time     14.5529

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) : 0.2814864E-05  (-0.6677933E-07)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9728320 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.862151     -2.897335 electrons x Angstroem
 Tr[quadrupol]     -5133.847064

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.254624 eV
 added-field ion interaction         41.360794 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26980E-03    rms(broyden)= 0.26980E-03
  rms(prec ) = 0.32342E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5169
 35.0178 16.4333  8.5619  3.9674  3.8041  2.6295  2.4101  2.4101  2.1873  2.1873
  1.6389  1.6389  1.7086  1.7086  1.6937  1.6937  1.3727  1.3727  0.0458  0.0574
  0.1038  1.2914  1.2914  0.3370  0.3370  0.9620  0.9620  1.0281  1.0281  0.5432
  0.5432  0.8783  0.8783  0.8984  0.8984  0.7696  0.7696  0.7041  0.7041  0.4869
  0.5680  0.8325  0.7103  0.6774

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.14684068
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223073.50142546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.49323886
  PAW double counting   =     21563.72286363   -21613.35210009
  entropy T*S    EENTRO =        -0.14526585
  eigenvalues    EBANDS =     -3045.19302559
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.30760272 eV

  energy without entropy =     -470.16233687  energy(sigma->0) =     -470.23496979


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




--------------------------------------- Iteration      1(  91)  ---------------------------------------


    POTLOK:  cpu time      0.3556: real time      0.3579
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time     13.6351: real time     13.7588
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.8296: real time      0.8371
    MIXING:  cpu time      0.0273: real time      0.0275
    --------------------------------------------
      LOOP:  cpu time     14.8539: real time     14.9877

 eigenvalue-minimisations  :  2112
 total energy-change (2. order) :-0.2455723E-05  (-0.6970202E-07)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9728297 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.862114     -2.897211 electrons x Angstroem
 Tr[quadrupol]     -5133.878806

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.254602 eV
 added-field ion interaction         41.359029 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22163E-03    rms(broyden)= 0.22163E-03
  rms(prec ) = 0.27767E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4180
 32.3302 14.8235  4.6256  3.9586  2.7556  2.5246  2.5246  2.1443  2.1443  1.9228
  0.0302  0.0523  1.4314  1.4314  1.6017  1.6017  1.4523  1.4523  0.1554  1.4878
  0.3917  0.3917  0.6067  0.6067  1.0276  1.0276  1.0992  1.0992  1.0962  1.0962
  0.9659  0.9659  0.7751  0.7751  0.8808  0.7778  0.7778  0.7162  0.5702  0.6199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.14509706
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223073.57005217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.49303379
  PAW double counting   =     21563.71869152   -21613.34791311
  entropy T*S    EENTRO =        -0.14527631
  eigenvalues    EBANDS =     -3045.12245704
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.30760517 eV

  energy without entropy =     -470.16232886  energy(sigma->0) =     -470.23496702


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




--------------------------------------- Iteration      1(  92)  ---------------------------------------


    POTLOK:  cpu time      0.3473: real time      0.3499
    SETDIJ:  cpu time      0.0056: real time      0.0058
     EDDAV:  cpu time     13.0907: real time     13.2186
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.8297: real time      0.8374
    MIXING:  cpu time      0.0253: real time      0.0255
    --------------------------------------------
      LOOP:  cpu time     14.2996: real time     14.4381

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) :-0.8751638E-05  (-0.4207303E-07)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9728168 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.862202     -2.897509 electrons x Angstroem
 Tr[quadrupol]     -5133.905422

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.254655 eV
 added-field ion interaction         41.363279 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27722E-03    rms(broyden)= 0.27722E-03
  rms(prec ) = 0.32203E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4222
 32.3081 14.9892  4.6480  4.1287  3.0625  3.0625  2.3798  2.2589  2.2589  1.9793
  1.9149  1.5950  1.5950  1.3807  1.3807  0.0283  0.0545  1.4853  0.1535  1.2691
  1.2691  1.1555  1.1555  0.4094  0.4094  0.6071  0.6071  0.9977  0.9977  0.5787
  0.5787  0.9568  0.9568  0.9521  0.9521  0.9350  0.8213  0.8213  0.7469  0.7469
  0.7223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.14929493
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223073.57676547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.49293637
  PAW double counting   =     21563.73477994   -21613.36398551
  entropy T*S    EENTRO =        -0.14531211
  eigenvalues    EBANDS =     -3045.11983318
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.30761392 eV

  energy without entropy =     -470.16230181  energy(sigma->0) =     -470.23495787


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




--------------------------------------- Iteration      1(  93)  ---------------------------------------


    POTLOK:  cpu time      0.3518: real time      0.3545
    SETDIJ:  cpu time      0.0048: real time      0.0049
     EDDAV:  cpu time     13.2225: real time     13.3404
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.8328: real time      0.8405
    MIXING:  cpu time      0.0266: real time      0.0268
    --------------------------------------------
      LOOP:  cpu time     14.4397: real time     14.5681

 eigenvalue-minimisations  :  2000
 total energy-change (2. order) :-0.1832377E-04  (-0.6123707E-07)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9727943 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.862516     -2.898563 electrons x Angstroem
 Tr[quadrupol]     -5133.931392

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.254840 eV
 added-field ion interaction         41.378324 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24269E-03    rms(broyden)= 0.24269E-03
  rms(prec ) = 0.28289E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4676
 32.3690 15.7176  5.7100  4.4342  3.4163  3.4163  2.3760  2.3760  2.1300  2.1300
  1.8943  0.0288  0.0547  1.6128  1.6128  1.4510  1.4510  0.1535  1.5628  1.3601
  1.2818  1.2818  0.4035  0.4035  0.6115  0.6115  0.5664  0.5664  1.0071  1.0071
  0.8501  0.8501  0.7726  0.7726  0.9475  0.9475  1.0199  1.0199  0.7003  0.7631
  0.9519  1.0474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.16415507
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223073.52690219
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.49276441
  PAW double counting   =     21563.74631398   -21613.37549730
  entropy T*S    EENTRO =        -0.14536262
  eigenvalues    EBANDS =     -3045.18437470
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.30763225 eV

  energy without entropy =     -470.16226963  energy(sigma->0) =     -470.23495094


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




--------------------------------------- Iteration      1(  94)  ---------------------------------------


    POTLOK:  cpu time      0.3461: real time      0.3486
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     12.9604: real time     13.0762
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.8250: real time      0.8320
    MIXING:  cpu time      0.0263: real time      0.0265
    --------------------------------------------
      LOOP:  cpu time     14.1631: real time     14.2886

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) :-0.2308656E-04  (-0.5900710E-07)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9727709 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.863003     -2.900200 electrons x Angstroem
 Tr[quadrupol]     -5133.949474

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.255128 eV
 added-field ion interaction         41.401692 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18781E-03    rms(broyden)= 0.18781E-03
  rms(prec ) = 0.24104E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5007
 32.4661 16.0745  7.1983  4.5874  3.5671  3.5671  2.4131  2.4131  2.2360  2.2360
  1.8684  1.6673  1.5959  1.5959  1.3875  1.3875  1.5416  0.0204  0.0528  1.3345
  1.3345  0.1529  1.1049  1.1049  1.0210  1.0210  0.9073  0.9073  0.9959  0.9959
  0.6324  0.6324  0.4023  0.4023  0.7803  0.7803  0.5746  0.5746  0.8907  0.8907
  0.7337  0.7337  0.7472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.18723499
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223073.40990678
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.49243735
  PAW double counting   =     21563.74307023   -21613.37224240
  entropy T*S    EENTRO =        -0.14540268
  eigenvalues    EBANDS =     -3045.32411713
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.30765533 eV

  energy without entropy =     -470.16225265  energy(sigma->0) =     -470.23495399


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




--------------------------------------- Iteration      1(  95)  ---------------------------------------


    POTLOK:  cpu time      0.3473: real time      0.3501
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time     12.9106: real time     13.0271
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.8225: real time      0.8300
    MIXING:  cpu time      0.0261: real time      0.0263
    --------------------------------------------
      LOOP:  cpu time     14.1135: real time     14.2406

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.3598788E-04  (-0.4233993E-07)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9727769 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.863770     -2.902775 electrons x Angstroem
 Tr[quadrupol]     -5133.952521

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.255581 eV
 added-field ion interaction         41.438463 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14816E-03    rms(broyden)= 0.14816E-03
  rms(prec ) = 0.19063E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5638
 32.8200 16.5907  9.0658  4.8214  4.1069  3.4363  2.4023  2.4023  2.4218  2.0280
  2.0280  0.0299  0.0539  1.8147  1.6034  1.6034  1.6930  0.1558  1.3526  1.3526
  1.4672  0.3909  0.3909  0.5914  0.5914  1.3361  1.2120  1.2120  1.0268  1.0268
  0.5756  0.5756  1.1430  1.0078  1.0078  0.8572  0.8572  0.7480  0.7480  0.7078
  0.9535  0.9535  0.7730  0.8692

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.22355228
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223073.20526998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.49204596
  PAW double counting   =     21563.72997351   -21613.35912425
  entropy T*S    EENTRO =        -0.14539455
  eigenvalues    EBANDS =     -3045.56474538
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.30769132 eV

  energy without entropy =     -470.16229677  energy(sigma->0) =     -470.23499405


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




--------------------------------------- Iteration      1(  96)  ---------------------------------------


    POTLOK:  cpu time      0.3468: real time      0.3490
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time     14.0612: real time     14.1941
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.8262: real time      0.8338
    MIXING:  cpu time      0.0291: real time      0.0293
    --------------------------------------------
      LOOP:  cpu time     15.2693: real time     15.4123

 eigenvalue-minimisations  :  2192
 total energy-change (2. order) :-0.5693373E-04  (-0.5151451E-07)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9727889 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.864849     -2.906402 electrons x Angstroem
 Tr[quadrupol]     -5133.974790

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.256220 eV
 added-field ion interaction         41.490229 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90329E-04    rms(broyden)= 0.90328E-04
  rms(prec ) = 0.10712E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5907
 29.3587 14.5772 11.2457  4.1911  3.8499  3.1046  2.3414  2.3414  2.0837  0.0458
  0.0565  1.9071  1.9071  0.1630  1.5762  1.5762  1.5817  1.5817  1.3520  1.3520
  1.4920  0.4416  1.0284  1.0284  0.5210  1.1981  0.6255  0.6255  0.6863  0.6863
  0.8408  0.8408  0.7643  0.7643  0.7898  1.0249  1.0249  0.9916  0.9916  1.0672

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.27467964
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223073.01825625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.49167351
  PAW double counting   =     21563.69659892   -21613.32574406
  entropy T*S    EENTRO =        -0.14536758
  eigenvalues    EBANDS =     -3045.80260352
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.30774826 eV

  energy without entropy =     -470.16238067  energy(sigma->0) =     -470.23506446


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




--------------------------------------- Iteration      1(  97)  ---------------------------------------


    POTLOK:  cpu time      0.3445: real time      0.3470
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     13.5890: real time     13.7196
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.8273: real time      0.8348
    MIXING:  cpu time      0.0265: real time      0.0267
    --------------------------------------------
      LOOP:  cpu time     14.7930: real time     14.9338

 eigenvalue-minimisations  :  2088
 total energy-change (2. order) :-0.2603477E-04  (-0.1808094E-07)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9727957 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.865358     -2.908112 electrons x Angstroem
 Tr[quadrupol]     -5133.986869

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.256522 eV
 added-field ion interaction         41.514652 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69783E-04    rms(broyden)= 0.69783E-04
  rms(prec ) = 0.78476E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6592
 29.5745 15.0129 13.5348  4.9270  3.8691  3.0958  2.4084  2.4084  2.0723  1.8778
  1.8778  1.7754  1.7754  1.6751  1.6751  0.0453  0.0562  0.1657  1.4933  1.2716
  1.2716  1.2371  1.2371  0.4737  0.4737  0.9791  0.9791  1.0528  1.0421  1.0421
  0.9655  0.9655  0.6979  0.6979  0.6151  0.6151  0.8870  0.8870  0.7575  0.7575
  0.8008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.29880043
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223072.95039387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.49152153
  PAW double counting   =     21563.68896280   -21613.31810003
  entropy T*S    EENTRO =        -0.14535505
  eigenvalues    EBANDS =     -3045.89448120
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.30777429 eV

  energy without entropy =     -470.16241924  energy(sigma->0) =     -470.23509676


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




--------------------------------------- Iteration      1(  98)  ---------------------------------------


    POTLOK:  cpu time      0.3413: real time      0.3435
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     13.6450: real time     13.7695
       DOS:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.8294: real time      0.8370
    MIXING:  cpu time      0.0266: real time      0.0268
    --------------------------------------------
      LOOP:  cpu time     14.8489: real time     14.9835

 eigenvalue-minimisations  :  2104
 total energy-change (2. order) :-0.1898373E-04  (-0.1717621E-07)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9727941 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.865688     -2.909222 electrons x Angstroem
 Tr[quadrupol]     -5133.999138

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.256718 eV
 added-field ion interaction         41.530489 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43573E-04    rms(broyden)= 0.43572E-04
  rms(prec ) = 0.52640E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7921
 29.5240 20.0904 14.1840  5.6682  3.8690  3.0972  2.5667  2.5667  2.1349  2.0704
  1.8280  1.8280  1.8778  1.8778  0.0547  0.0547  0.1493  1.5347  1.5347  1.2831
  1.2831  1.4424  0.9606  0.9606  0.4759  0.5775  0.5775  0.5744  0.6904  0.6904
  1.1917  0.9866  0.9866  1.0569  1.0569  1.0542  0.9298  0.8328  0.8328  0.7601
  0.7601  0.7940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.31444148
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223072.92626140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.49148439
  PAW double counting   =     21563.68587648   -21613.31501021
  entropy T*S    EENTRO =        -0.14535182
  eigenvalues    EBANDS =     -3045.93424328
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.30779327 eV

  energy without entropy =     -470.16244145  energy(sigma->0) =     -470.23511736


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




--------------------------------------- Iteration      1(  99)  ---------------------------------------


    POTLOK:  cpu time      0.3440: real time      0.3462
    SETDIJ:  cpu time      0.0045: real time      0.0046
     EDDAV:  cpu time     14.6021: real time     14.9462
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.8277: real time      0.8347
    MIXING:  cpu time      0.0267: real time      0.0271
    --------------------------------------------
      LOOP:  cpu time     15.8058: real time     16.1597

 eigenvalue-minimisations  :  2120
 total energy-change (2. order) :-0.8623436E-05  (-0.1082345E-07)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9727935 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.865821     -2.909670 electrons x Angstroem
 Tr[quadrupol]     -5134.006764

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.256797 eV
 added-field ion interaction         41.536882 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26987E-04    rms(broyden)= 0.26986E-04
  rms(prec ) = 0.33041E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8797
 29.4292 25.0799 14.1883  5.8628  3.8811  2.9899  2.9899  2.4365  2.1391  2.0799
  1.8589  1.8589  1.9048  1.9048  0.0557  0.0557  0.1440  1.5879  1.5879  1.3566
  1.3566  1.4260  1.0023  1.0023  0.4761  0.5118  0.6939  0.6939  0.6050  0.6050
  1.1838  0.8739  0.8739  0.9855  0.9855  1.0574  1.0574  1.0245  0.7444  0.8064
  0.8064  0.7804  0.8813

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.32075599
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223072.90056619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.49144317
  PAW double counting   =     21563.68864676   -21613.31777505
  entropy T*S    EENTRO =        -0.14535679
  eigenvalues    EBANDS =     -3045.96622088
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.30780190 eV

  energy without entropy =     -470.16244511  energy(sigma->0) =     -470.23512350


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




--------------------------------------- Iteration      1( 100)  ---------------------------------------


    POTLOK:  cpu time      0.3423: real time      0.3449
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     13.5991: real time     13.7293
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.8211: real time      0.8286
    MIXING:  cpu time      0.0271: real time      0.0273
    --------------------------------------------
      LOOP:  cpu time     14.7961: real time     14.9368

 eigenvalue-minimisations  :  2128
 total energy-change (2. order) :-0.3441062E-05  (-0.5214711E-08)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9727904 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.865869     -2.909831 electrons x Angstroem
 Tr[quadrupol]     -5134.006887

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.256825 eV
 added-field ion interaction         41.539182 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18824E-04    rms(broyden)= 0.18823E-04
  rms(prec ) = 0.23891E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9962
 31.5062 28.4546 14.2500  5.9699  3.7571  3.7571  3.2845  2.3197  2.3197  2.0760
  2.0568  1.8926  1.8926  1.8318  0.0541  0.0541  0.1466  1.6184  1.5267  1.5267
  1.2923  1.2923  1.3997  1.0018  1.0018  0.4859  0.5169  0.5169  1.1869  1.1519
  0.6898  0.6898  0.6189  0.9776  0.9776  1.0480  0.9514  0.9514  0.8646  0.8646
  0.7392  0.7392  0.7906  0.7906

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.32302704
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223072.87141431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.49142603
  PAW double counting   =     21563.68911663   -21613.31825198
  entropy T*S    EENTRO =        -0.14536063
  eigenvalues    EBANDS =     -3045.99761919
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.30780534 eV

  energy without entropy =     -470.16244471  energy(sigma->0) =     -470.23512502


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




--------------------------------------- Iteration      1( 101)  ---------------------------------------


    POTLOK:  cpu time      0.3437: real time      0.3459
    SETDIJ:  cpu time      0.0047: real time      0.0048
     EDDAV:  cpu time     13.6133: real time     13.7394
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.8259: real time      0.8340
    MIXING:  cpu time      0.0273: real time      0.0275
    --------------------------------------------
      LOOP:  cpu time     14.8162: real time     14.9528

 eigenvalue-minimisations  :  2128
 total energy-change (2. order) :-0.4961621E-05  (-0.3861956E-08)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9727895 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.865954     -2.910116 electrons x Angstroem
 Tr[quadrupol]     -5134.002761

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.256875 eV
 added-field ion interaction         41.543256 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19200E-04    rms(broyden)= 0.19199E-04
  rms(prec ) = 0.22169E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5359
 31.0938 13.4934  6.8868  4.6676  3.5588  3.5588  2.1863  2.1863  2.2279  2.2279
  0.0634  0.0723  1.7212  1.7212  1.7747  1.7747  1.7327  0.1903  1.3230  1.3230
  1.2982  1.2677  1.2677  0.4530  0.5588  0.5588  1.1882  1.0919  1.0919  0.8376
  0.8376  0.9935  0.9935  0.6121  0.6600  0.7476  0.7476  0.8883  0.7788  0.7788

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.32705124
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223072.82056198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.49140496
  PAW double counting   =     21563.69585055   -21613.32498965
  entropy T*S    EENTRO =        -0.14536599
  eigenvalues    EBANDS =     -3046.05247053
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.30781030 eV

  energy without entropy =     -470.16244431  energy(sigma->0) =     -470.23512731


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




--------------------------------------- Iteration      1( 102)  ---------------------------------------


    POTLOK:  cpu time      0.3423: real time      0.3443
    SETDIJ:  cpu time      0.0068: real time      0.0068
     EDDAV:  cpu time     13.8173: real time     13.9522
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.8382: real time      0.8464
    MIXING:  cpu time      0.0259: real time      0.0261
    --------------------------------------------
      LOOP:  cpu time     15.0325: real time     15.1779

 eigenvalue-minimisations  :  2168
 total energy-change (2. order) :-0.2019166E-05  (-0.2198331E-08)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9727877 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.865977     -2.910193 electrons x Angstroem
 Tr[quadrupol]     -5134.002857

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.256889 eV
 added-field ion interaction         41.544349 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17061E-04    rms(broyden)= 0.17060E-04
  rms(prec ) = 0.20307E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5575
 32.0948 13.6179  7.0861  5.0689  3.5171  3.5171  2.4917  2.2248  2.2248  2.2238
  1.9516  1.9516  1.7981  1.7981  0.0633  0.0704  1.4967  1.4967  0.1950  1.3722
  1.3722  1.2982  1.1483  1.1483  1.1715  1.0368  1.0368  0.4541  0.5456  0.5456
  1.0503  0.9186  0.9186  0.6607  0.6607  0.6550  0.7701  0.7701  0.7699  0.7699
  0.8969

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.32813055
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223072.80082928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.49138752
  PAW double counting   =     21563.69783706   -21613.32697903
  entropy T*S    EENTRO =        -0.14536897
  eigenvalues    EBANDS =     -3046.07326127
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.30781232 eV

  energy without entropy =     -470.16244335  energy(sigma->0) =     -470.23512784


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




--------------------------------------- Iteration      1( 103)  ---------------------------------------


    POTLOK:  cpu time      0.3427: real time      0.3454
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     13.1735: real time     13.2940
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.8298: real time      0.8375
    MIXING:  cpu time      0.0261: real time      0.0263
    --------------------------------------------
      LOOP:  cpu time     14.3789: real time     14.5100

 eigenvalue-minimisations  :  2016
 total energy-change (2. order) :-0.2079003E-05  (-0.1437878E-08)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9727882 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.866004     -2.910284 electrons x Angstroem
 Tr[quadrupol]     -5134.002574

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.256905 eV
 added-field ion interaction         41.545659 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16395E-04    rms(broyden)= 0.16395E-04
  rms(prec ) = 0.20315E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6088
 33.6862 13.5734  8.0100  5.4808  3.6436  3.3321  2.7271  2.2444  2.2444  2.1248
  2.1248  1.6915  1.6915  1.8968  1.8039  1.8039  0.0684  0.0684  0.1861  1.2644
  1.2644  1.3237  1.3237  1.2995  0.4462  0.5420  0.5420  1.1951  1.0629  1.0629
  0.6312  0.6312  0.8204  0.8204  0.7143  0.7143  1.0693  0.9944  0.9944  0.8971
  0.7772  0.7772

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.32942387
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223072.78997752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.49136763
  PAW double counting   =     21563.69976926   -21613.32890894
  entropy T*S    EENTRO =        -0.14537081
  eigenvalues    EBANDS =     -3046.08538897
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.30781440 eV

  energy without entropy =     -470.16244359  energy(sigma->0) =     -470.23512899


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




--------------------------------------- Iteration      1( 104)  ---------------------------------------


    POTLOK:  cpu time      0.3446: real time      0.3470
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     13.4659: real time     13.5983
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.8314: real time      0.8395
    MIXING:  cpu time      0.0267: real time      0.0269
    --------------------------------------------
      LOOP:  cpu time     14.6742: real time     14.8172

 eigenvalue-minimisations  :  2096
 total energy-change (2. order) :-0.2882618E-05  (-0.1158685E-08)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9727882 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.866054     -2.910451 electrons x Angstroem
 Tr[quadrupol]     -5134.001238

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.256935 eV
 added-field ion interaction         41.548042 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94175E-05    rms(broyden)= 0.94172E-05
  rms(prec ) = 0.11586E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6268
 34.3250 13.6253  8.6617  5.3423  3.8314  3.6156  2.7974  2.3489  2.3489  2.2810
  2.2810  0.0709  0.0668  1.8983  1.7919  1.7919  1.5564  1.5564  1.6619  0.1809
  1.2638  1.2638  1.2976  1.2602  1.2602  1.1946  0.4488  0.9881  0.9881  1.0722
  1.0363  1.0363  0.5699  0.5699  0.8101  0.8101  0.6524  0.6524  0.6400  0.6549
  0.9091  0.7695  0.7695

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.33177767
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223072.77741740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.49134461
  PAW double counting   =     21563.69763446   -21613.32677266
  entropy T*S    EENTRO =        -0.14536819
  eigenvalues    EBANDS =     -3046.10028687
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.30781728 eV

  energy without entropy =     -470.16244909  energy(sigma->0) =     -470.23513319


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




--------------------------------------- Iteration      1( 105)  ---------------------------------------


    POTLOK:  cpu time      0.3435: real time      0.3456
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     13.1231: real time     13.2459
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.8262: real time      0.8337
    MIXING:  cpu time      0.0264: real time      0.0266
    --------------------------------------------
      LOOP:  cpu time     14.3255: real time     14.4581

 eigenvalue-minimisations  :  2008
 total energy-change (2. order) :-0.1033884E-05  (-0.8295071E-09)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9727883 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.866067     -2.910496 electrons x Angstroem
 Tr[quadrupol]     -5134.001704

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.256942 eV
 added-field ion interaction         41.548675 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79008E-05    rms(broyden)= 0.79006E-05
  rms(prec ) = 0.10149E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6464
 34.3222 13.6056  9.6108  5.3875  4.7704  3.6275  2.4429  2.4429  2.5232  2.5232
  2.3292  1.9220  1.6607  1.6607  1.8292  1.7746  1.7746  0.0690  0.0690  0.1795
  1.2845  1.2845  1.2783  1.2783  1.3003  0.4466  0.5438  0.5438  1.1313  1.1313
  0.6830  0.6830  0.6320  0.6320  0.8314  0.8314  0.9641  0.9641  1.0588  1.0588
  0.9514  0.8478  0.7789  0.7789

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.33240337
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223072.77861722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.49133898
  PAW double counting   =     21563.69677892   -21613.32591496
  entropy T*S    EENTRO =        -0.14536841
  eigenvalues    EBANDS =     -3046.09971010
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.30781832 eV

  energy without entropy =     -470.16244991  energy(sigma->0) =     -470.23513411


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




--------------------------------------- Iteration      1( 106)  ---------------------------------------


    POTLOK:  cpu time      0.3453: real time      0.3477
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     13.4355: real time     13.5584
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     13.7857: real time     13.9111

 eigenvalue-minimisations  :  2072
 total energy-change (2. order) :-0.9769574E-06  (-0.7521035E-09)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9727883 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.866080     -2.910540 electrons x Angstroem
 Tr[quadrupol]     -5134.001638

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.256950 eV
 added-field ion interaction         41.549312 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.33303252
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223072.77654698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.49133267
  PAW double counting   =     21563.69552848   -21613.32466434
  entropy T*S    EENTRO =        -0.14536689
  eigenvalues    EBANDS =     -3046.10240583
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.30781929 eV

  energy without entropy =     -470.16245240  energy(sigma->0) =     -470.23513585


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




 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 -63.2728       2 -61.4210       3 -62.8783       4 -58.5690       5 -58.4643
       6 -57.1707       7 -60.0759       8 -58.0671       9 -56.9706      10 -59.3018
      11 -57.2798      12 -56.8227      13 -60.6275      14 -61.9082      15 -56.9710
      16 -61.3929      17 -59.8440      18 -60.7878      19 -63.4071      20 -63.3987
      21 -59.1206      22 -56.8932      23 -62.6398      24 -63.4819      25 -44.3009
      26 -45.0291      27 -44.8163      28 -43.3572      29 -44.0500      30 -43.4885
      31 -46.9963      32 -42.7606      33 -41.3752      34 -42.6678      35 -47.5348
      36 -40.6760      37 -45.5768      38 -45.5906      39 -47.0882      40 -42.1967
      41 -40.8949      42 -47.6802      43 -41.6330      44 -41.0114      45 -47.6930
      46 -40.7491      47 -47.6889      48 -45.9885      49 -76.3423      50 -76.7605
      51 -76.0986      52 -76.8886      53 -74.9772      54 -72.7030      55 -74.2058
      56 -70.5660      57 -70.5561      58 -70.7662      59 -70.4740      60 -70.8640
      61 -70.4171      62 -72.1507      63 -71.6470      64 -72.8803      65 -72.0499
      66 -73.4251      67 -76.8750      68 -74.3660      69 -73.6498      70 -75.0075
      71 -75.5019      72 -76.9589
 
 
 
 E-fermi :  -5.0559     XC(G=0):  -2.3540     alpha+bet : -1.2957

 Fermi energy:        -5.0558732008

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.1549      2.00000
      2     -26.0999      2.00000
      3     -26.0844      2.00000
      4     -25.9116      2.00000
      5     -25.4810      2.00000
      6     -25.2311      2.00000
      7     -24.6539      2.00000
      8     -24.1533      2.00000
      9     -24.1228      2.00000
     10     -23.5071      2.00000
     11     -23.3516      2.00000
     12     -22.7908      2.00000
     13     -22.5738      2.00000
     14     -22.0253      2.00000
     15     -21.8457      2.00000
     16     -21.2879      2.00000
     17     -21.1873      2.00000
     18     -20.7843      2.00000
     19     -20.0253      2.00000
     20     -19.9111      2.00000
     21     -19.6896      2.00000
     22     -19.6258      2.00000
     23     -19.5535      2.00000
     24     -19.5141      2.00000
     25     -17.9176      2.00000
     26     -17.9131      2.00000
     27     -17.9033      2.00000
     28     -17.7520      2.00000
     29     -17.3402      2.00000
     30     -17.1883      2.00000
     31     -16.4907      2.00000
     32     -16.0793      2.00000
     33     -16.0615      2.00000
     34     -15.5105      2.00000
     35     -15.3003      2.00000
     36     -14.7852      2.00000
     37     -14.5363      2.00000
     38     -13.9803      2.00000
     39     -13.8463      2.00000
     40     -13.2580      2.00000
     41     -13.1604      2.00000
     42     -12.6998      2.00000
     43     -12.5463      2.00000
     44     -12.4220      2.00000
     45     -12.3645      2.00000
     46     -12.2882      2.00000
     47     -12.1771      2.00000
     48     -12.1027      2.00000
     49     -12.0724      2.00000
     50     -12.0374      2.00000
     51     -11.9907      2.00000
     52     -11.9184      2.00000
     53     -11.8468      2.00000
     54     -11.8463      2.00000
     55     -11.7686      2.00000
     56     -11.6920      2.00000
     57     -11.6616      2.00000
     58     -11.4883      2.00000
     59     -11.3808      2.00000
     60     -11.3770      2.00000
     61     -11.3552      2.00000
     62     -11.2426      2.00000
     63     -11.2334      2.00000
     64     -11.1704      2.00000
     65     -11.1024      2.00000
     66     -10.9915      2.00000
     67     -10.8455      2.00000
     68     -10.6100      2.00000
     69     -10.4407      2.00000
     70     -10.3270      2.00000
     71     -10.2810      2.00000
     72     -10.0949      2.00000
     73     -10.0435      2.00000
     74      -9.9371      2.00000
     75      -9.9007      2.00000
     76      -9.6702      2.00000
     77      -9.5315      2.00000
     78      -9.4228      2.00000
     79      -9.2852      2.00000
     80      -9.2820      2.00000
     81      -9.1318      2.00000
     82      -8.9906      2.00000
     83      -8.7093      2.00000
     84      -8.7020      2.00000
     85      -8.5697      2.00000
     86      -8.5090      2.00000
     87      -8.3547      2.00000
     88      -8.2118      2.00000
     89      -8.0003      2.00000
     90      -7.9512      2.00000
     91      -7.8052      2.00000
     92      -7.7755      2.00000
     93      -7.6278      2.00000
     94      -7.5287      2.00000
     95      -7.3996      2.00000
     96      -7.2057      2.00000
     97      -7.1200      2.00000
     98      -7.0690      2.00000
     99      -7.0562      2.00000
    100      -6.9644      2.00000
    101      -6.6820      2.00000
    102      -6.5574      2.00000
    103      -6.1562      2.00000
    104      -6.0466      2.00000
    105      -5.9871      2.00000
    106      -5.8464      2.00000
    107      -5.8048      2.00000
    108      -5.7562      2.00000
    109      -5.6775      2.00000
    110      -5.6256      2.00000
    111      -5.4010      2.00000
    112      -5.2946      1.99927
    113      -5.2815      1.99858
    114      -5.2718      1.99774
    115      -5.2111      1.97180
    116      -5.2008      1.95955
    117      -5.1967      1.95358
    118      -5.1321      1.71903
    119      -5.1267      1.68322
    120      -5.0920      1.39033
    121      -5.0864      1.33435
    122      -5.0354      0.77257
    123      -4.8216      0.00092
    124      -4.5024      0.00000
    125      -4.1074      0.00000
    126      -4.0547      0.00000
    127      -3.9030      0.00000
    128      -3.8062      0.00000
    129      -3.6914      0.00000
    130      -3.6213      0.00000
    131      -3.5577      0.00000
    132      -3.5222      0.00000
    133      -3.4303      0.00000
    134      -3.2838      0.00000
    135      -3.2537      0.00000
    136      -3.1253      0.00000
    137      -3.0229      0.00000
    138      -2.9973      0.00000
    139      -2.9105      0.00000
    140      -2.8129      0.00000
    141      -2.7857      0.00000
    142      -2.7299      0.00000
    143      -2.6254      0.00000
    144      -2.5786      0.00000
    145      -2.5096      0.00000
    146      -2.2889      0.00000
    147      -2.2447      0.00000
    148      -2.1800      0.00000
    149      -2.1599      0.00000
    150      -2.1322      0.00000
    151      -2.0045      0.00000
    152      -1.8954      0.00000
    153      -1.7485      0.00000
    154      -1.6749      0.00000
    155      -1.6354      0.00000
    156      -1.6242      0.00000
    157      -1.5585      0.00000
    158      -1.4481      0.00000
    159      -1.4073      0.00000
    160      -1.2267      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.1387      2.00000
      2     -26.0898      2.00000
      3     -26.0797      2.00000
      4     -25.9037      2.00000
      5     -25.4726      2.00000
      6     -25.2227      2.00000
      7     -24.6446      2.00000
      8     -24.1442      2.00000
      9     -24.1139      2.00000
     10     -23.4983      2.00000
     11     -23.3426      2.00000
     12     -22.7819      2.00000
     13     -22.5648      2.00000
     14     -22.0163      2.00000
     15     -21.8366      2.00000
     16     -21.2789      2.00000
     17     -21.1785      2.00000
     18     -20.7756      2.00000
     19     -20.0156      2.00000
     20     -19.9010      2.00000
     21     -19.6762      2.00000
     22     -19.6230      2.00000
     23     -19.5475      2.00000
     24     -19.5085      2.00000
     25     -17.8949      2.00000
     26     -17.8914      2.00000
     27     -17.8811      2.00000
     28     -17.7303      2.00000
     29     -17.3180      2.00000
     30     -17.1663      2.00000
     31     -16.4669      2.00000
     32     -16.0557      2.00000
     33     -16.0379      2.00000
     34     -15.4872      2.00000
     35     -15.2770      2.00000
     36     -14.7621      2.00000
     37     -14.5127      2.00000
     38     -13.9570      2.00000
     39     -13.8227      2.00000
     40     -13.2347      2.00000
     41     -13.1370      2.00000
     42     -12.6768      2.00000
     43     -12.5221      2.00000
     44     -12.4193      2.00000
     45     -12.3594      2.00000
     46     -12.2942      2.00000
     47     -12.2494      2.00000
     48     -12.1823      2.00000
     49     -12.1034      2.00000
     50     -12.0780      2.00000
     51     -12.0546      2.00000
     52     -12.0092      2.00000
     53     -11.9621      2.00000
     54     -11.8229      2.00000
     55     -11.7926      2.00000
     56     -11.7351      2.00000
     57     -11.6819      2.00000
     58     -11.4641      2.00000
     59     -11.3829      2.00000
     60     -11.3645      2.00000
     61     -11.3592      2.00000
     62     -11.3490      2.00000
     63     -11.2113      2.00000
     64     -11.1510      2.00000
     65     -11.1201      2.00000
     66     -11.0981      2.00000
     67     -10.8373      2.00000
     68     -10.6258      2.00000
     69     -10.5693      2.00000
     70     -10.3194      2.00000
     71     -10.2750      2.00000
     72     -10.1123      2.00000
     73     -10.0624      2.00000
     74     -10.0594      2.00000
     75     -10.0151      2.00000
     76      -9.6641      2.00000
     77      -9.5236      2.00000
     78      -9.4416      2.00000
     79      -9.3989      2.00000
     80      -9.2989      2.00000
     81      -9.2518      2.00000
     82      -8.9830      2.00000
     83      -8.7280      2.00000
     84      -8.6965      2.00000
     85      -8.6858      2.00000
     86      -8.5252      2.00000
     87      -8.4741      2.00000
     88      -8.2036      2.00000
     89      -7.9951      2.00000
     90      -7.9693      2.00000
     91      -7.9234      2.00000
     92      -7.7921      2.00000
     93      -7.7481      2.00000
     94      -7.5216      2.00000
     95      -7.3903      2.00000
     96      -7.2266      2.00000
     97      -7.1856      2.00000
     98      -7.1282      2.00000
     99      -7.0916      2.00000
    100      -7.0466      2.00000
    101      -6.7026      2.00000
    102      -6.6661      2.00000
    103      -6.1339      2.00000
    104      -6.0448      2.00000
    105      -5.9996      2.00000
    106      -5.9273      2.00000
    107      -5.8633      2.00000
    108      -5.8239      2.00000
    109      -5.7593      2.00000
    110      -5.6743      2.00000
    111      -5.4765      2.00000
    112      -5.2992      1.99942
    113      -5.2823      1.99863
    114      -5.2657      1.99700
    115      -5.2556      1.99526
    116      -5.2327      1.98760
    117      -5.1689      1.89014
    118      -5.1532      1.83128
    119      -5.1296      1.70271
    120      -5.1104      1.55897
    121      -4.9762      0.25975
    122      -4.9100      0.03910
    123      -4.6961      0.00000
    124      -4.4265      0.00000
    125      -4.2121      0.00000
    126      -4.1165      0.00000
    127      -4.0198      0.00000
    128      -3.9764      0.00000
    129      -3.8411      0.00000
    130      -3.6487      0.00000
    131      -3.5348      0.00000
    132      -3.4647      0.00000
    133      -3.4117      0.00000
    134      -3.2088      0.00000
    135      -3.1591      0.00000
    136      -3.1154      0.00000
    137      -2.8549      0.00000
    138      -2.8152      0.00000
    139      -2.6433      0.00000
    140      -2.5852      0.00000
    141      -2.5301      0.00000
    142      -2.5078      0.00000
    143      -2.4401      0.00000
    144      -2.2812      0.00000
    145      -2.2290      0.00000
    146      -2.1608      0.00000
    147      -2.1381      0.00000
    148      -2.0956      0.00000
    149      -2.0390      0.00000
    150      -2.0235      0.00000
    151      -1.9901      0.00000
    152      -1.8221      0.00000
    153      -1.7323      0.00000
    154      -1.5514      0.00000
    155      -1.4967      0.00000
    156      -1.4152      0.00000
    157      -1.3733      0.00000
    158      -1.3155      0.00000
    159      -1.2722      0.00000
    160      -1.2253      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.1079      2.00000
      2     -26.0774      2.00000
      3     -26.0726      2.00000
      4     -25.8910      2.00000
      5     -25.4591      2.00000
      6     -25.2092      2.00000
      7     -24.6295      2.00000
      8     -24.1294      2.00000
      9     -24.0994      2.00000
     10     -23.4838      2.00000
     11     -23.3281      2.00000
     12     -22.7675      2.00000
     13     -22.5501      2.00000
     14     -22.0018      2.00000
     15     -21.8218      2.00000
     16     -21.2642      2.00000
     17     -21.1641      2.00000
     18     -20.7615      2.00000
     19     -19.9996      2.00000
     20     -19.8845      2.00000
     21     -19.6504      2.00000
     22     -19.6227      2.00000
     23     -19.5378      2.00000
     24     -19.4995      2.00000
     25     -17.8586      2.00000
     26     -17.8545      2.00000
     27     -17.8443      2.00000
     28     -17.6944      2.00000
     29     -17.2819      2.00000
     30     -17.1294      2.00000
     31     -16.4278      2.00000
     32     -16.0166      2.00000
     33     -15.9991      2.00000
     34     -15.4486      2.00000
     35     -15.2386      2.00000
     36     -14.7239      2.00000
     37     -14.4739      2.00000
     38     -13.9185      2.00000
     39     -13.7839      2.00000
     40     -13.1964      2.00000
     41     -13.0985      2.00000
     42     -12.6389      2.00000
     43     -12.5508      2.00000
     44     -12.4959      2.00000
     45     -12.4184      2.00000
     46     -12.3986      2.00000
     47     -12.3410      2.00000
     48     -12.2848      2.00000
     49     -12.2208      2.00000
     50     -12.1236      2.00000
     51     -12.0628      2.00000
     52     -12.0384      2.00000
     53     -12.0255      2.00000
     54     -11.8544      2.00000
     55     -11.8142      2.00000
     56     -11.7840      2.00000
     57     -11.6643      2.00000
     58     -11.5040      2.00000
     59     -11.4461      2.00000
     60     -11.4240      2.00000
     61     -11.3401      2.00000
     62     -11.3239      2.00000
     63     -11.2474      2.00000
     64     -11.1770      2.00000
     65     -11.1671      2.00000
     66     -11.1161      2.00000
     67     -10.8230      2.00000
     68     -10.7467      2.00000
     69     -10.6805      2.00000
     70     -10.3032      2.00000
     71     -10.2615      2.00000
     72     -10.2365      2.00000
     73     -10.1762      2.00000
     74     -10.1564      2.00000
     75     -10.1100      2.00000
     76      -9.6483      2.00000
     77      -9.5623      2.00000
     78      -9.5042      2.00000
     79      -9.4852      2.00000
     80      -9.4220      2.00000
     81      -9.3498      2.00000
     82      -8.9630      2.00000
     83      -8.8534      2.00000
     84      -8.7748      2.00000
     85      -8.6901      2.00000
     86      -8.6368      2.00000
     87      -8.5722      2.00000
     88      -8.1829      2.00000
     89      -8.0924      2.00000
     90      -8.0192      2.00000
     91      -7.9866      2.00000
     92      -7.9177      2.00000
     93      -7.8359      2.00000
     94      -7.5054      2.00000
     95      -7.3681      2.00000
     96      -7.3485      2.00000
     97      -7.2778      2.00000
     98      -7.2551      2.00000
     99      -7.1754      2.00000
    100      -7.0321      2.00000
    101      -6.8200      2.00000
    102      -6.7513      2.00000
    103      -6.1627      2.00000
    104      -6.1089      2.00000
    105      -6.0814      2.00000
    106      -6.0238      2.00000
    107      -5.9878      2.00000
    108      -5.8724      2.00000
    109      -5.8300      2.00000
    110      -5.7166      2.00000
    111      -5.5270      2.00000
    112      -5.3594      1.99998
    113      -5.3022      1.99950
    114      -5.2917      1.99915
    115      -5.2674      1.99722
    116      -5.2421      1.99156
    117      -5.2109      1.97165
    118      -5.2026      1.96205
    119      -5.1839      1.92974
    120      -5.1624      1.86800
    121      -5.0078      0.49627
    122      -4.8267      0.00119
    123      -4.7053      0.00000
    124      -4.4840      0.00000
    125      -4.4052      0.00000
    126      -4.1666      0.00000
    127      -4.1197      0.00000
    128      -3.8781      0.00000
    129      -3.8083      0.00000
    130      -3.5852      0.00000
    131      -3.4283      0.00000
    132      -3.3348      0.00000
    133      -3.1724      0.00000
    134      -2.9592      0.00000
    135      -2.8383      0.00000
    136      -2.8206      0.00000
    137      -2.6385      0.00000
    138      -2.4344      0.00000
    139      -2.3495      0.00000
    140      -2.3306      0.00000
    141      -2.1698      0.00000
    142      -2.0901      0.00000
    143      -2.0736      0.00000
    144      -2.0418      0.00000
    145      -1.9352      0.00000
    146      -1.7818      0.00000
    147      -1.7636      0.00000
    148      -1.6192      0.00000
    149      -1.6076      0.00000
    150      -1.5125      0.00000
    151      -1.4390      0.00000
    152      -1.3268      0.00000
    153      -1.2806      0.00000
    154      -1.2051      0.00000
    155      -1.1632      0.00000
    156      -1.0961      0.00000
    157      -1.0697      0.00000
    158      -0.9259      0.00000
    159      -0.8664      0.00000
    160      -0.8320      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.1549      2.00000
      2     -26.1000      2.00000
      3     -26.0844      2.00000
      4     -25.9116      2.00000
      5     -25.4810      2.00000
      6     -25.2311      2.00000
      7     -24.6539      2.00000
      8     -24.1533      2.00000
      9     -24.1228      2.00000
     10     -23.5071      2.00000
     11     -23.3516      2.00000
     12     -22.7908      2.00000
     13     -22.5738      2.00000
     14     -22.0253      2.00000
     15     -21.8457      2.00000
     16     -21.2879      2.00000
     17     -21.1873      2.00000
     18     -20.7843      2.00000
     19     -20.0253      2.00000
     20     -19.9111      2.00000
     21     -19.6896      2.00000
     22     -19.6258      2.00000
     23     -19.5535      2.00000
     24     -19.5141      2.00000
     25     -17.9176      2.00000
     26     -17.9131      2.00000
     27     -17.9034      2.00000
     28     -17.7520      2.00000
     29     -17.3402      2.00000
     30     -17.1883      2.00000
     31     -16.4907      2.00000
     32     -16.0793      2.00000
     33     -16.0615      2.00000
     34     -15.5105      2.00000
     35     -15.3003      2.00000
     36     -14.7852      2.00000
     37     -14.5363      2.00000
     38     -13.9803      2.00000
     39     -13.8463      2.00000
     40     -13.2580      2.00000
     41     -13.1604      2.00000
     42     -12.6998      2.00000
     43     -12.5459      2.00000
     44     -12.4198      2.00000
     45     -12.3718      2.00000
     46     -12.2823      2.00000
     47     -12.1774      2.00000
     48     -12.1026      2.00000
     49     -12.0723      2.00000
     50     -12.0371      2.00000
     51     -11.9921      2.00000
     52     -11.9199      2.00000
     53     -11.8463      2.00000
     54     -11.8453      2.00000
     55     -11.7677      2.00000
     56     -11.6924      2.00000
     57     -11.6619      2.00000
     58     -11.4883      2.00000
     59     -11.3808      2.00000
     60     -11.3771      2.00000
     61     -11.3551      2.00000
     62     -11.2426      2.00000
     63     -11.2334      2.00000
     64     -11.1704      2.00000
     65     -11.1025      2.00000
     66     -10.9915      2.00000
     67     -10.8455      2.00000
     68     -10.6100      2.00000
     69     -10.4407      2.00000
     70     -10.3270      2.00000
     71     -10.2810      2.00000
     72     -10.0950      2.00000
     73     -10.0435      2.00000
     74      -9.9371      2.00000
     75      -9.9007      2.00000
     76      -9.6702      2.00000
     77      -9.5315      2.00000
     78      -9.4228      2.00000
     79      -9.2852      2.00000
     80      -9.2820      2.00000
     81      -9.1318      2.00000
     82      -8.9906      2.00000
     83      -8.7095      2.00000
     84      -8.7018      2.00000
     85      -8.5697      2.00000
     86      -8.5090      2.00000
     87      -8.3547      2.00000
     88      -8.2118      2.00000
     89      -8.0002      2.00000
     90      -7.9512      2.00000
     91      -7.8052      2.00000
     92      -7.7755      2.00000
     93      -7.6278      2.00000
     94      -7.5288      2.00000
     95      -7.3996      2.00000
     96      -7.2057      2.00000
     97      -7.1201      2.00000
     98      -7.0690      2.00000
     99      -7.0561      2.00000
    100      -6.9644      2.00000
    101      -6.6820      2.00000
    102      -6.5574      2.00000
    103      -6.1551      2.00000
    104      -6.0502      2.00000
    105      -5.9849      2.00000
    106      -5.8454      2.00000
    107      -5.8048      2.00000
    108      -5.7568      2.00000
    109      -5.6775      2.00000
    110      -5.6258      2.00000
    111      -5.4007      2.00000
    112      -5.2946      1.99926
    113      -5.2816      1.99859
    114      -5.2716      1.99772
    115      -5.2022      1.96150
    116      -5.2007      1.95946
    117      -5.1985      1.95631
    118      -5.1297      1.70323
    119      -5.1228      1.65622
    120      -5.0943      1.41277
    121      -5.0877      1.34691
    122      -5.0559      0.99979
    123      -4.8069      0.00043
    124      -4.5102      0.00000
    125      -4.1215      0.00000
    126      -4.0774      0.00000
    127      -3.8402      0.00000
    128      -3.8059      0.00000
    129      -3.6925      0.00000
    130      -3.6202      0.00000
    131      -3.5609      0.00000
    132      -3.4868      0.00000
    133      -3.4305      0.00000
    134      -3.2789      0.00000
    135      -3.2641      0.00000
    136      -3.1915      0.00000
    137      -3.0446      0.00000
    138      -3.0229      0.00000
    139      -2.9252      0.00000
    140      -2.7860      0.00000
    141      -2.7857      0.00000
    142      -2.7428      0.00000
    143      -2.6596      0.00000
    144      -2.5616      0.00000
    145      -2.3597      0.00000
    146      -2.3181      0.00000
    147      -2.2187      0.00000
    148      -2.1970      0.00000
    149      -2.1599      0.00000
    150      -2.1321      0.00000
    151      -2.0163      0.00000
    152      -1.8819      0.00000
    153      -1.7389      0.00000
    154      -1.6750      0.00000
    155      -1.6353      0.00000
    156      -1.5950      0.00000
    157      -1.5670      0.00000
    158      -1.4171      0.00000
    159      -1.3760      0.00000
    160      -1.2702      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.1387      2.00000
      2     -26.0898      2.00000
      3     -26.0797      2.00000
      4     -25.9037      2.00000
      5     -25.4726      2.00000
      6     -25.2227      2.00000
      7     -24.6446      2.00000
      8     -24.1442      2.00000
      9     -24.1139      2.00000
     10     -23.4983      2.00000
     11     -23.3426      2.00000
     12     -22.7819      2.00000
     13     -22.5648      2.00000
     14     -22.0163      2.00000
     15     -21.8366      2.00000
     16     -21.2789      2.00000
     17     -21.1785      2.00000
     18     -20.7756      2.00000
     19     -20.0156      2.00000
     20     -19.9010      2.00000
     21     -19.6762      2.00000
     22     -19.6230      2.00000
     23     -19.5475      2.00000
     24     -19.5085      2.00000
     25     -17.8949      2.00000
     26     -17.8914      2.00000
     27     -17.8811      2.00000
     28     -17.7303      2.00000
     29     -17.3180      2.00000
     30     -17.1663      2.00000
     31     -16.4669      2.00000
     32     -16.0557      2.00000
     33     -16.0379      2.00000
     34     -15.4872      2.00000
     35     -15.2770      2.00000
     36     -14.7621      2.00000
     37     -14.5127      2.00000
     38     -13.9570      2.00000
     39     -13.8227      2.00000
     40     -13.2347      2.00000
     41     -13.1370      2.00000
     42     -12.6768      2.00000
     43     -12.5217      2.00000
     44     -12.4183      2.00000
     45     -12.3596      2.00000
     46     -12.2941      2.00000
     47     -12.2505      2.00000
     48     -12.1871      2.00000
     49     -12.1050      2.00000
     50     -12.0783      2.00000
     51     -12.0479      2.00000
     52     -12.0073      2.00000
     53     -11.9625      2.00000
     54     -11.8229      2.00000
     55     -11.7935      2.00000
     56     -11.7364      2.00000
     57     -11.6817      2.00000
     58     -11.4641      2.00000
     59     -11.3829      2.00000
     60     -11.3646      2.00000
     61     -11.3592      2.00000
     62     -11.3487      2.00000
     63     -11.2113      2.00000
     64     -11.1510      2.00000
     65     -11.1200      2.00000
     66     -11.0980      2.00000
     67     -10.8374      2.00000
     68     -10.6258      2.00000
     69     -10.5693      2.00000
     70     -10.3194      2.00000
     71     -10.2750      2.00000
     72     -10.1123      2.00000
     73     -10.0626      2.00000
     74     -10.0592      2.00000
     75     -10.0152      2.00000
     76      -9.6641      2.00000
     77      -9.5235      2.00000
     78      -9.4416      2.00000
     79      -9.3989      2.00000
     80      -9.2990      2.00000
     81      -9.2518      2.00000
     82      -8.9829      2.00000
     83      -8.7279      2.00000
     84      -8.6966      2.00000
     85      -8.6859      2.00000
     86      -8.5252      2.00000
     87      -8.4741      2.00000
     88      -8.2036      2.00000
     89      -7.9949      2.00000
     90      -7.9694      2.00000
     91      -7.9234      2.00000
     92      -7.7921      2.00000
     93      -7.7482      2.00000
     94      -7.5215      2.00000
     95      -7.3902      2.00000
     96      -7.2267      2.00000
     97      -7.1855      2.00000
     98      -7.1283      2.00000
     99      -7.0917      2.00000
    100      -7.0465      2.00000
    101      -6.7026      2.00000
    102      -6.6661      2.00000
    103      -6.1345      2.00000
    104      -6.0432      2.00000
    105      -6.0001      2.00000
    106      -5.9288      2.00000
    107      -5.8627      2.00000
    108      -5.8233      2.00000
    109      -5.7586      2.00000
    110      -5.6753      2.00000
    111      -5.4764      2.00000
    112      -5.2995      1.99943
    113      -5.2824      1.99864
    114      -5.2659      1.99702
    115      -5.2545      1.99503
    116      -5.2330      1.98773
    117      -5.1693      1.89120
    118      -5.1540      1.83496
    119      -5.1279      1.69184
    120      -5.1110      1.56455
    121      -4.9697      0.22273
    122      -4.9148      0.04600
    123      -4.7025      0.00000
    124      -4.4236      0.00000
    125      -4.2076      0.00000
    126      -4.1170      0.00000
    127      -4.0076      0.00000
    128      -3.9795      0.00000
    129      -3.8504      0.00000
    130      -3.7049      0.00000
    131      -3.5154      0.00000
    132      -3.4290      0.00000
    133      -3.3850      0.00000
    134      -3.2074      0.00000
    135      -3.1602      0.00000
    136      -3.0837      0.00000
    137      -2.8860      0.00000
    138      -2.8270      0.00000
    139      -2.6795      0.00000
    140      -2.6450      0.00000
    141      -2.5425      0.00000
    142      -2.5099      0.00000
    143      -2.4142      0.00000
    144      -2.3149      0.00000
    145      -2.2199      0.00000
    146      -2.1418      0.00000
    147      -2.0941      0.00000
    148      -2.0464      0.00000
    149      -2.0379      0.00000
    150      -1.9934      0.00000
    151      -1.9517      0.00000
    152      -1.9015      0.00000
    153      -1.6677      0.00000
    154      -1.5743      0.00000
    155      -1.4774      0.00000
    156      -1.4141      0.00000
    157      -1.3919      0.00000
    158      -1.3151      0.00000
    159      -1.2664      0.00000
    160      -1.2292      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.1079      2.00000
      2     -26.0774      2.00000
      3     -26.0726      2.00000
      4     -25.8910      2.00000
      5     -25.4591      2.00000
      6     -25.2092      2.00000
      7     -24.6295      2.00000
      8     -24.1294      2.00000
      9     -24.0994      2.00000
     10     -23.4838      2.00000
     11     -23.3281      2.00000
     12     -22.7675      2.00000
     13     -22.5501      2.00000
     14     -22.0018      2.00000
     15     -21.8218      2.00000
     16     -21.2642      2.00000
     17     -21.1641      2.00000
     18     -20.7615      2.00000
     19     -19.9996      2.00000
     20     -19.8845      2.00000
     21     -19.6504      2.00000
     22     -19.6227      2.00000
     23     -19.5378      2.00000
     24     -19.4995      2.00000
     25     -17.8586      2.00000
     26     -17.8545      2.00000
     27     -17.8443      2.00000
     28     -17.6944      2.00000
     29     -17.2819      2.00000
     30     -17.1294      2.00000
     31     -16.4278      2.00000
     32     -16.0166      2.00000
     33     -15.9991      2.00000
     34     -15.4486      2.00000
     35     -15.2386      2.00000
     36     -14.7239      2.00000
     37     -14.4739      2.00000
     38     -13.9185      2.00000
     39     -13.7839      2.00000
     40     -13.1964      2.00000
     41     -13.0985      2.00000
     42     -12.6389      2.00000
     43     -12.5516      2.00000
     44     -12.4990      2.00000
     45     -12.4176      2.00000
     46     -12.3922      2.00000
     47     -12.3418      2.00000
     48     -12.2878      2.00000
     49     -12.2139      2.00000
     50     -12.1275      2.00000
     51     -12.0715      2.00000
     52     -12.0384      2.00000
     53     -12.0210      2.00000
     54     -11.8549      2.00000
     55     -11.8118      2.00000
     56     -11.7840      2.00000
     57     -11.6644      2.00000
     58     -11.5041      2.00000
     59     -11.4461      2.00000
     60     -11.4240      2.00000
     61     -11.3402      2.00000
     62     -11.3239      2.00000
     63     -11.2475      2.00000
     64     -11.1770      2.00000
     65     -11.1671      2.00000
     66     -11.1161      2.00000
     67     -10.8229      2.00000
     68     -10.7467      2.00000
     69     -10.6804      2.00000
     70     -10.3030      2.00000
     71     -10.2617      2.00000
     72     -10.2366      2.00000
     73     -10.1758      2.00000
     74     -10.1567      2.00000
     75     -10.1100      2.00000
     76      -9.6483      2.00000
     77      -9.5623      2.00000
     78      -9.5041      2.00000
     79      -9.4853      2.00000
     80      -9.4220      2.00000
     81      -9.3497      2.00000
     82      -8.9630      2.00000
     83      -8.8535      2.00000
     84      -8.7748      2.00000
     85      -8.6901      2.00000
     86      -8.6368      2.00000
     87      -8.5722      2.00000
     88      -8.1829      2.00000
     89      -8.0925      2.00000
     90      -8.0192      2.00000
     91      -7.9865      2.00000
     92      -7.9178      2.00000
     93      -7.8359      2.00000
     94      -7.5054      2.00000
     95      -7.3683      2.00000
     96      -7.3482      2.00000
     97      -7.2775      2.00000
     98      -7.2555      2.00000
     99      -7.1754      2.00000
    100      -7.0321      2.00000
    101      -6.8200      2.00000
    102      -6.7513      2.00000
    103      -6.1633      2.00000
    104      -6.1086      2.00000
    105      -6.0820      2.00000
    106      -6.0212      2.00000
    107      -5.9883      2.00000
    108      -5.8727      2.00000
    109      -5.8316      2.00000
    110      -5.7165      2.00000
    111      -5.5269      2.00000
    112      -5.3582      1.99998
    113      -5.3016      1.99949
    114      -5.2906      1.99910
    115      -5.2685      1.99736
    116      -5.2422      1.99159
    117      -5.2110      1.97175
    118      -5.2054      1.96549
    119      -5.1838      1.92965
    120      -5.1607      1.86192
    121      -5.0097      0.51371
    122      -4.8251      0.00110
    123      -4.7043      0.00000
    124      -4.4865      0.00000
    125      -4.3972      0.00000
    126      -4.1896      0.00000
    127      -4.1022      0.00000
    128      -3.8746      0.00000
    129      -3.8142      0.00000
    130      -3.5849      0.00000
    131      -3.4293      0.00000
    132      -3.3151      0.00000
    133      -3.1711      0.00000
    134      -3.0137      0.00000
    135      -2.8783      0.00000
    136      -2.7281      0.00000
    137      -2.6398      0.00000
    138      -2.4333      0.00000
    139      -2.3705      0.00000
    140      -2.3344      0.00000
    141      -2.1564      0.00000
    142      -2.0901      0.00000
    143      -2.0735      0.00000
    144      -2.0264      0.00000
    145      -1.9330      0.00000
    146      -1.7786      0.00000
    147      -1.7615      0.00000
    148      -1.6886      0.00000
    149      -1.6151      0.00000
    150      -1.4448      0.00000
    151      -1.4256      0.00000
    152      -1.3921      0.00000
    153      -1.2882      0.00000
    154      -1.2684      0.00000
    155      -1.1454      0.00000
    156      -1.0714      0.00000
    157      -1.0217      0.00000
    158      -0.8967      0.00000
    159      -0.8529      0.00000
    160      -0.8315      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.1548      2.00000
      2     -26.1001      2.00000
      3     -26.0842      2.00000
      4     -25.9116      2.00000
      5     -25.4810      2.00000
      6     -25.2311      2.00000
      7     -24.6539      2.00000
      8     -24.1533      2.00000
      9     -24.1228      2.00000
     10     -23.5071      2.00000
     11     -23.3516      2.00000
     12     -22.7908      2.00000
     13     -22.5738      2.00000
     14     -22.0253      2.00000
     15     -21.8457      2.00000
     16     -21.2879      2.00000
     17     -21.1873      2.00000
     18     -20.7843      2.00000
     19     -20.0253      2.00000
     20     -19.9111      2.00000
     21     -19.6896      2.00000
     22     -19.6258      2.00000
     23     -19.5535      2.00000
     24     -19.5141      2.00000
     25     -17.9175      2.00000
     26     -17.9131      2.00000
     27     -17.9034      2.00000
     28     -17.7520      2.00000
     29     -17.3402      2.00000
     30     -17.1883      2.00000
     31     -16.4907      2.00000
     32     -16.0793      2.00000
     33     -16.0614      2.00000
     34     -15.5105      2.00000
     35     -15.3003      2.00000
     36     -14.7852      2.00000
     37     -14.5363      2.00000
     38     -13.9803      2.00000
     39     -13.8463      2.00000
     40     -13.2580      2.00000
     41     -13.1604      2.00000
     42     -12.6998      2.00000
     43     -12.5452      2.00000
     44     -12.4152      2.00000
     45     -12.3834      2.00000
     46     -12.2742      2.00000
     47     -12.1778      2.00000
     48     -12.1025      2.00000
     49     -12.0724      2.00000
     50     -12.0365      2.00000
     51     -11.9944      2.00000
     52     -11.9223      2.00000
     53     -11.8463      2.00000
     54     -11.8429      2.00000
     55     -11.7661      2.00000
     56     -11.6930      2.00000
     57     -11.6624      2.00000
     58     -11.4883      2.00000
     59     -11.3808      2.00000
     60     -11.3773      2.00000
     61     -11.3549      2.00000
     62     -11.2426      2.00000
     63     -11.2334      2.00000
     64     -11.1704      2.00000
     65     -11.1027      2.00000
     66     -10.9915      2.00000
     67     -10.8455      2.00000
     68     -10.6099      2.00000
     69     -10.4407      2.00000
     70     -10.3271      2.00000
     71     -10.2809      2.00000
     72     -10.0950      2.00000
     73     -10.0436      2.00000
     74      -9.9371      2.00000
     75      -9.9007      2.00000
     76      -9.6702      2.00000
     77      -9.5315      2.00000
     78      -9.4228      2.00000
     79      -9.2852      2.00000
     80      -9.2820      2.00000
     81      -9.1318      2.00000
     82      -8.9906      2.00000
     83      -8.7099      2.00000
     84      -8.7014      2.00000
     85      -8.5697      2.00000
     86      -8.5090      2.00000
     87      -8.3547      2.00000
     88      -8.2118      2.00000
     89      -8.0002      2.00000
     90      -7.9513      2.00000
     91      -7.8052      2.00000
     92      -7.7755      2.00000
     93      -7.6278      2.00000
     94      -7.5288      2.00000
     95      -7.3995      2.00000
     96      -7.2057      2.00000
     97      -7.1202      2.00000
     98      -7.0690      2.00000
     99      -7.0560      2.00000
    100      -6.9644      2.00000
    101      -6.6820      2.00000
    102      -6.5574      2.00000
    103      -6.1532      2.00000
    104      -6.0557      2.00000
    105      -5.9817      2.00000
    106      -5.8437      2.00000
    107      -5.8048      2.00000
    108      -5.7577      2.00000
    109      -5.6776      2.00000
    110      -5.6261      2.00000
    111      -5.4002      2.00000
    112      -5.2945      1.99926
    113      -5.2816      1.99859
    114      -5.2713      1.99769
    115      -5.2044      1.96433
    116      -5.2012      1.96018
    117      -5.1762      1.91126
    118      -5.1255      1.67539
    119      -5.1149      1.59642
    120      -5.0998      1.46574
    121      -5.0944      1.41446
    122      -5.0899      1.36984
    123      -4.7833      0.00012
    124      -4.5257      0.00000
    125      -4.1708      0.00000
    126      -4.0489      0.00000
    127      -3.8055      0.00000
    128      -3.7685      0.00000
    129      -3.6943      0.00000
    130      -3.6184      0.00000
    131      -3.5907      0.00000
    132      -3.4309      0.00000
    133      -3.3963      0.00000
    134      -3.3400      0.00000
    135      -3.2417      0.00000
    136      -3.2053      0.00000
    137      -3.1110      0.00000
    138      -3.0229      0.00000
    139      -2.9794      0.00000
    140      -2.9130      0.00000
    141      -2.7857      0.00000
    142      -2.6934      0.00000
    143      -2.6276      0.00000
    144      -2.4475      0.00000
    145      -2.4314      0.00000
    146      -2.2445      0.00000
    147      -2.2048      0.00000
    148      -2.1599      0.00000
    149      -2.1364      0.00000
    150      -2.0820      0.00000
    151      -1.9290      0.00000
    152      -1.9023      0.00000
    153      -1.6992      0.00000
    154      -1.6751      0.00000
    155      -1.6731      0.00000
    156      -1.6352      0.00000
    157      -1.5670      0.00000
    158      -1.5085      0.00000
    159      -1.4034      0.00000
    160      -1.3239      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.1387      2.00000
      2     -26.0899      2.00000
      3     -26.0796      2.00000
      4     -25.9037      2.00000
      5     -25.4726      2.00000
      6     -25.2227      2.00000
      7     -24.6446      2.00000
      8     -24.1442      2.00000
      9     -24.1139      2.00000
     10     -23.4983      2.00000
     11     -23.3426      2.00000
     12     -22.7819      2.00000
     13     -22.5648      2.00000
     14     -22.0163      2.00000
     15     -21.8366      2.00000
     16     -21.2789      2.00000
     17     -21.1785      2.00000
     18     -20.7756      2.00000
     19     -20.0156      2.00000
     20     -19.9010      2.00000
     21     -19.6762      2.00000
     22     -19.6230      2.00000
     23     -19.5475      2.00000
     24     -19.5085      2.00000
     25     -17.8949      2.00000
     26     -17.8913      2.00000
     27     -17.8811      2.00000
     28     -17.7303      2.00000
     29     -17.3180      2.00000
     30     -17.1663      2.00000
     31     -16.4669      2.00000
     32     -16.0557      2.00000
     33     -16.0379      2.00000
     34     -15.4872      2.00000
     35     -15.2770      2.00000
     36     -14.7621      2.00000
     37     -14.5127      2.00000
     38     -13.9570      2.00000
     39     -13.8227      2.00000
     40     -13.2347      2.00000
     41     -13.1370      2.00000
     42     -12.6768      2.00000
     43     -12.5210      2.00000
     44     -12.4167      2.00000
     45     -12.3598      2.00000
     46     -12.2941      2.00000
     47     -12.2522      2.00000
     48     -12.1945      2.00000
     49     -12.1064      2.00000
     50     -12.0785      2.00000
     51     -12.0396      2.00000
     52     -12.0029      2.00000
     53     -11.9636      2.00000
     54     -11.8229      2.00000
     55     -11.7951      2.00000
     56     -11.7384      2.00000
     57     -11.6813      2.00000
     58     -11.4641      2.00000
     59     -11.3830      2.00000
     60     -11.3649      2.00000
     61     -11.3592      2.00000
     62     -11.3483      2.00000
     63     -11.2113      2.00000
     64     -11.1510      2.00000
     65     -11.1200      2.00000
     66     -11.0979      2.00000
     67     -10.8374      2.00000
     68     -10.6258      2.00000
     69     -10.5694      2.00000
     70     -10.3195      2.00000
     71     -10.2749      2.00000
     72     -10.1124      2.00000
     73     -10.0628      2.00000
     74     -10.0589      2.00000
     75     -10.0153      2.00000
     76      -9.6641      2.00000
     77      -9.5234      2.00000
     78      -9.4417      2.00000
     79      -9.3989      2.00000
     80      -9.2990      2.00000
     81      -9.2519      2.00000
     82      -8.9829      2.00000
     83      -8.7276      2.00000
     84      -8.6968      2.00000
     85      -8.6859      2.00000
     86      -8.5252      2.00000
     87      -8.4741      2.00000
     88      -8.2036      2.00000
     89      -7.9946      2.00000
     90      -7.9697      2.00000
     91      -7.9234      2.00000
     92      -7.7921      2.00000
     93      -7.7482      2.00000
     94      -7.5215      2.00000
     95      -7.3902      2.00000
     96      -7.2268      2.00000
     97      -7.1853      2.00000
     98      -7.1285      2.00000
     99      -7.0919      2.00000
    100      -7.0463      2.00000
    101      -6.7026      2.00000
    102      -6.6661      2.00000
    103      -6.1354      2.00000
    104      -6.0405      2.00000
    105      -6.0010      2.00000
    106      -5.9313      2.00000
    107      -5.8618      2.00000
    108      -5.8223      2.00000
    109      -5.7574      2.00000
    110      -5.6771      2.00000
    111      -5.4762      2.00000
    112      -5.3000      1.99944
    113      -5.2825      1.99865
    114      -5.2659      1.99703
    115      -5.2530      1.99469
    116      -5.2336      1.98805
    117      -5.1684      1.88856
    118      -5.1570      1.84713
    119      -5.1244      1.66756
    120      -5.1127      1.57834
    121      -4.9541      0.15009
    122      -4.9275      0.06944
    123      -4.7126      0.00000
    124      -4.4187      0.00000
    125      -4.2008      0.00000
    126      -4.1177      0.00000
    127      -3.9895      0.00000
    128      -3.9718      0.00000
    129      -3.8849      0.00000
    130      -3.7484      0.00000
    131      -3.5104      0.00000
    132      -3.4205      0.00000
    133      -3.2866      0.00000
    134      -3.2056      0.00000
    135      -3.1632      0.00000
    136      -3.0331      0.00000
    137      -2.9598      0.00000
    138      -2.8283      0.00000
    139      -2.7441      0.00000
    140      -2.6653      0.00000
    141      -2.5844      0.00000
    142      -2.5304      0.00000
    143      -2.4675      0.00000
    144      -2.2621      0.00000
    145      -2.1791      0.00000
    146      -2.1000      0.00000
    147      -2.0865      0.00000
    148      -2.0642      0.00000
    149      -2.0393      0.00000
    150      -1.9988      0.00000
    151      -1.9559      0.00000
    152      -1.7398      0.00000
    153      -1.6115      0.00000
    154      -1.5534      0.00000
    155      -1.4867      0.00000
    156      -1.4095      0.00000
    157      -1.3521      0.00000
    158      -1.3193      0.00000
    159      -1.3019      0.00000
    160      -1.2202      0.00000

 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.1078      2.00000
      2     -26.0774      2.00000
      3     -26.0726      2.00000
      4     -25.8910      2.00000
      5     -25.4591      2.00000
      6     -25.2092      2.00000
      7     -24.6295      2.00000
      8     -24.1294      2.00000
      9     -24.0994      2.00000
     10     -23.4838      2.00000
     11     -23.3281      2.00000
     12     -22.7675      2.00000
     13     -22.5501      2.00000
     14     -22.0018      2.00000
     15     -21.8218      2.00000
     16     -21.2642      2.00000
     17     -21.1641      2.00000
     18     -20.7615      2.00000
     19     -19.9996      2.00000
     20     -19.8845      2.00000
     21     -19.6504      2.00000
     22     -19.6227      2.00000
     23     -19.5378      2.00000
     24     -19.4995      2.00000
     25     -17.8586      2.00000
     26     -17.8546      2.00000
     27     -17.8443      2.00000
     28     -17.6944      2.00000
     29     -17.2819      2.00000
     30     -17.1294      2.00000
     31     -16.4278      2.00000
     32     -16.0166      2.00000
     33     -15.9991      2.00000
     34     -15.4486      2.00000
     35     -15.2386      2.00000
     36     -14.7239      2.00000
     37     -14.4739      2.00000
     38     -13.9185      2.00000
     39     -13.7839      2.00000
     40     -13.1963      2.00000
     41     -13.0985      2.00000
     42     -12.6389      2.00000
     43     -12.5529      2.00000
     44     -12.5033      2.00000
     45     -12.4176      2.00000
     46     -12.3803      2.00000
     47     -12.3434      2.00000
     48     -12.2917      2.00000
     49     -12.2056      2.00000
     50     -12.1295      2.00000
     51     -12.0861      2.00000
     52     -12.0384      2.00000
     53     -12.0164      2.00000
     54     -11.8550      2.00000
     55     -11.8084      2.00000
     56     -11.7840      2.00000
     57     -11.6646      2.00000
     58     -11.5042      2.00000
     59     -11.4461      2.00000
     60     -11.4240      2.00000
     61     -11.3403      2.00000
     62     -11.3239      2.00000
     63     -11.2476      2.00000
     64     -11.1770      2.00000
     65     -11.1671      2.00000
     66     -11.1161      2.00000
     67     -10.8229      2.00000
     68     -10.7468      2.00000
     69     -10.6803      2.00000
     70     -10.3027      2.00000
     71     -10.2620      2.00000
     72     -10.2369      2.00000
     73     -10.1750      2.00000
     74     -10.1573      2.00000
     75     -10.1100      2.00000
     76      -9.6482      2.00000
     77      -9.5624      2.00000
     78      -9.5040      2.00000
     79      -9.4853      2.00000
     80      -9.4220      2.00000
     81      -9.3497      2.00000
     82      -8.9630      2.00000
     83      -8.8535      2.00000
     84      -8.7748      2.00000
     85      -8.6900      2.00000
     86      -8.6368      2.00000
     87      -8.5721      2.00000
     88      -8.1829      2.00000
     89      -8.0925      2.00000
     90      -8.0193      2.00000
     91      -7.9863      2.00000
     92      -7.9178      2.00000
     93      -7.8359      2.00000
     94      -7.5054      2.00000
     95      -7.3687      2.00000
     96      -7.3478      2.00000
     97      -7.2770      2.00000
     98      -7.2562      2.00000
     99      -7.1753      2.00000
    100      -7.0321      2.00000
    101      -6.8200      2.00000
    102      -6.7513      2.00000
    103      -6.1643      2.00000
    104      -6.1081      2.00000
    105      -6.0830      2.00000
    106      -6.0167      2.00000
    107      -5.9895      2.00000
    108      -5.8732      2.00000
    109      -5.8340      2.00000
    110      -5.7163      2.00000
    111      -5.5267      2.00000
    112      -5.3564      1.99998
    113      -5.3008      1.99947
    114      -5.2885      1.99900
    115      -5.2705      1.99760
    116      -5.2423      1.99163
    117      -5.2116      1.97235
    118      -5.2092      1.96991
    119      -5.1836      1.92921
    120      -5.1584      1.85308
    121      -5.0127      0.54146
    122      -4.8230      0.00099
    123      -4.7020      0.00000
    124      -4.4916      0.00000
    125      -4.3819      0.00000
    126      -4.2176      0.00000
    127      -4.0852      0.00000
    128      -3.8670      0.00000
    129      -3.8256      0.00000
    130      -3.5843      0.00000
    131      -3.4308      0.00000
    132      -3.2703      0.00000
    133      -3.1699      0.00000
    134      -3.0973      0.00000
    135      -2.8888      0.00000
    136      -2.6430      0.00000
    137      -2.6339      0.00000
    138      -2.4429      0.00000
    139      -2.4149      0.00000
    140      -2.3312      0.00000
    141      -2.1334      0.00000
    142      -2.0895      0.00000
    143      -2.0816      0.00000
    144      -1.9759      0.00000
    145      -1.9323      0.00000
    146      -1.8471      0.00000
    147      -1.7662      0.00000
    148      -1.6607      0.00000
    149      -1.6134      0.00000
    150      -1.5351      0.00000
    151      -1.4496      0.00000
    152      -1.3347      0.00000
    153      -1.2842      0.00000
    154      -1.2560      0.00000
    155      -1.1761      0.00000
    156      -1.0766      0.00000
    157      -1.0083      0.00000
    158      -0.9215      0.00000
    159      -0.8303      0.00000
    160      -0.7768      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 10.535  14.018   0.001  -0.002  -0.000  -0.005   0.011   0.000
 14.018  18.650   0.001  -0.003  -0.000  -0.006   0.014   0.000
  0.001   0.001  -4.608   0.009  -0.000   9.011  -0.014   0.000
 -0.002  -0.003   0.009  -4.637   0.000  -0.014   9.056  -0.000
 -0.000  -0.000  -0.000   0.000  -4.606   0.000  -0.000   9.008
 -0.005  -0.006   9.011  -0.014   0.000 -19.773   0.021  -0.000
  0.011   0.014  -0.014   9.056  -0.000   0.021 -19.842   0.000
  0.000   0.000   0.000  -0.000   9.008  -0.000   0.000 -19.768
 total augmentation occupancy for first ion, spin component:            1
  8.662  -3.904   0.356  -1.130   0.000   0.065  -0.211   0.000
 -3.904   1.881  -0.222   0.691   0.000  -0.039   0.128   0.000
  0.356  -0.222   1.317  -0.301   0.000   0.088  -0.047   0.000
 -1.130   0.691  -0.301   2.224   0.000  -0.047   0.234   0.000
  0.000   0.000   0.000   0.000   1.223   0.000   0.000   0.074
  0.065  -0.039   0.088  -0.047   0.000   0.007  -0.007   0.000
 -0.211   0.128  -0.047   0.234   0.000  -0.007   0.028   0.000
  0.000   0.000   0.000   0.000   0.074   0.000   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.8342: real time      0.8418
    FORLOC:  cpu time      0.1335: real time      0.1344
    FORNL :  cpu time     15.6141: real time     15.7274
    STRESS:  cpu time     14.6040: real time     14.7399
    FORCOR:  cpu time      0.4191: real time      0.4223
    FORHAR:  cpu time      0.2049: real time      0.2063
    MIXING:  cpu time      0.0263: real time      0.0265
    OFIELD:  cpu time      0.0002: real time      0.0006

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -4.30846

 E6    (eV) :    -3.2110
 E8    (eV) :    -1.0975
 % E8        : 25.47
    FORVDW:  cpu time      0.3052: real time      0.3072

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    73.04067    73.04067    73.04067
  Ewald  215637.59861215648.17980************     0.00000 -1991.09672     0.00000
  Hartree219567.28563219147.10264************     0.00000  -589.65771    -0.00000
  E(xc)    -937.88583  -934.60346  -906.12624     0.00000    -9.35552     0.00000
  Local  ************************430130.98788    -0.00000  2354.18569    -0.00000
  n-local  -330.29730  -341.34261  -450.41146     0.01433    35.56796     0.00291
  augment    12.89182    12.97131    12.69764     0.00000     0.06531     0.00000
  Kinetic  4194.01370  4137.26139  3533.26320    -0.04670   196.61722    -0.01449
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -5.61772    -5.33454    -4.30027    -0.00000    -0.13171     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.30716     1.55422    11.69165     0.00000    -3.80549     0.00000
  in kB      -0.14017     0.70924     5.33524     0.00000    -1.73656     0.00000
  external pressure =        1.97 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     3511.02
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000 -0.000000000
     0.000000000 14.888182888  0.000000000    -0.000000000  0.067167364  0.019986779
     0.000000000-17.462144991 58.683105427     0.000000000  0.000000000  0.017040680

  length of vectors
     4.018630062 14.888182888 61.226084068     0.248841019  0.070078000  0.017040680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.104E-14 -.369E+01 -.912E+03   -.953E-14 0.204E+01 0.916E+03   0.000E+00 0.147E+01 -.351E+01   0.141E-13 0.727E-05 -.119E-03
   -.307E-14 0.533E+02 -.536E+03   -.334E-14 -.547E+02 0.541E+03   0.000E+00 0.151E+01 -.500E+01   0.668E-14 0.555E-05 -.132E-03
   0.394E-13 0.684E+02 -.865E+03   -.437E-14 -.695E+02 0.869E+03   0.000E+00 0.113E+01 -.381E+01   0.161E-13 0.981E-05 -.130E-03
   0.117E-14 0.496E+02 0.162E+03   -.637E-14 -.511E+02 -.157E+03   0.000E+00 0.155E+01 -.495E+01   -.107E-13 0.475E-05 -.157E-03
   0.347E-13 0.283E+02 0.162E+03   -.686E-14 -.297E+02 -.156E+03   0.000E+00 0.152E+01 -.493E+01   -.108E-13 -.400E-05 -.156E-03
   0.183E-14 0.202E+02 0.492E+03   -.985E-15 -.217E+02 -.487E+03   0.000E+00 0.146E+01 -.475E+01   -.193E-13 -.104E-04 -.158E-03
   0.353E-13 0.455E+02 -.192E+03   -.392E-14 -.469E+02 0.197E+03   0.000E+00 0.149E+01 -.483E+01   -.343E-14 0.385E-05 -.132E-03
   0.414E-13 0.475E+02 0.321E+03   -.479E-14 -.490E+02 -.316E+03   0.000E+00 0.160E+01 -.515E+01   -.964E-14 0.291E-04 -.188E-03
   -.150E-15 0.867E+02 0.659E+03   -.356E-14 -.882E+02 -.653E+03   0.000E+00 0.125E+01 -.531E+01   -.115E-13 0.641E-04 -.138E-03
   0.198E-14 0.398E+02 -.165E+02   -.216E-14 -.412E+02 0.218E+02   0.000E+00 0.152E+01 -.495E+01   -.103E-13 0.275E-04 -.151E-03
   -.629E-15 0.252E+02 0.354E+03   -.173E-14 -.265E+02 -.349E+03   0.000E+00 0.138E+01 -.425E+01   -.191E-13 -.321E-04 -.137E-03
   0.481E-13 0.646E+02 0.536E+03   0.348E-15 -.659E+02 -.531E+03   0.000E+00 0.125E+01 -.472E+01   -.117E-13 0.203E-04 -.142E-03
   0.379E-13 0.394E+02 -.355E+03   -.447E-14 -.409E+02 0.360E+03   0.000E+00 0.151E+01 -.494E+01   0.566E-14 0.307E-04 -.147E-03
   0.184E-14 0.291E+02 -.687E+03   -.272E-14 -.306E+02 0.693E+03   0.000E+00 0.162E+01 -.526E+01   0.715E-14 0.227E-04 -.155E-03
   0.460E-13 0.315E+02 0.765E+03   -.458E-14 -.336E+02 -.758E+03   0.000E+00 0.156E+01 -.532E+01   -.516E-14 0.387E-04 -.150E-03
   0.473E-13 0.223E+02 -.536E+03   -.394E-14 -.238E+02 0.541E+03   0.000E+00 0.157E+01 -.493E+01   0.125E-13 -.507E-05 -.135E-03
   -.118E-14 0.317E+02 -.183E+03   -.226E-14 -.331E+02 0.188E+03   0.000E+00 0.152E+01 -.487E+01   -.683E-14 -.547E-05 -.126E-03
   0.426E-15 0.375E+02 -.370E+03   -.743E-14 -.389E+02 0.375E+03   0.000E+00 0.151E+01 -.476E+01   0.285E-14 -.279E-04 -.108E-03
   0.139E-14 0.912E+02 -.102E+04   -.463E-14 -.925E+02 0.103E+04   0.000E+00 0.101E+01 -.312E+01   0.100E-13 -.331E-04 -.651E-04
   0.875E-15 0.561E+02 -.109E+04   0.214E-14 -.574E+02 0.109E+04   0.000E+00 0.726E+00 -.294E+01   0.113E-13 -.817E-05 -.877E-05
   0.314E-13 0.372E+02 -.790E+01   -.475E-14 -.386E+02 0.130E+02   0.000E+00 0.150E+01 -.479E+01   -.121E-13 -.293E-04 -.121E-03
   0.326E-13 -.541E+01 0.674E+03   -.416E-14 0.359E+01 -.668E+03   0.000E+00 0.151E+01 -.508E+01   -.896E-14 -.463E-04 -.114E-03
   0.436E-13 0.577E+02 -.742E+03   -.211E-14 -.587E+02 0.746E+03   0.000E+00 0.101E+01 -.334E+01   0.215E-13 -.323E-04 -.115E-03
   0.512E-13 -.215E+02 -.101E+04   -.653E-14 0.196E+02 0.102E+04   0.000E+00 0.158E+01 -.359E+01   0.116E-13 0.264E-04 -.108E-03
   0.650E-14 0.114E+02 -.815E+02   0.220E-14 -.129E+02 0.867E+02   0.000E+00 0.172E+01 -.571E+01   -.264E-15 -.255E-05 -.284E-04
   -.122E-15 0.811E+01 -.127E+03   0.318E-14 -.970E+01 0.132E+03   0.000E+00 0.173E+01 -.570E+01   0.424E-15 -.697E-05 -.272E-04
   0.783E-14 0.105E+02 -.121E+03   0.751E-15 -.121E+02 0.126E+03   0.000E+00 0.171E+01 -.572E+01   0.759E-15 0.785E-05 -.360E-04
   0.622E-14 0.844E+01 -.358E+02   0.187E-14 -.100E+02 0.410E+02   0.000E+00 0.172E+01 -.571E+01   -.113E-14 -.822E-05 -.261E-04
   0.427E-15 0.758E+01 -.784E+02   0.266E-14 -.917E+01 0.837E+02   0.000E+00 0.172E+01 -.571E+01   -.126E-14 0.155E-05 -.321E-04
   0.434E-15 0.103E+02 -.367E+02   0.173E-14 -.119E+02 0.420E+02   0.000E+00 0.172E+01 -.572E+01   -.939E-15 0.863E-05 -.382E-04
   0.468E-14 0.182E+02 -.229E+03   0.185E-14 -.197E+02 0.234E+03   0.000E+00 0.168E+01 -.565E+01   0.275E-14 -.890E-05 -.274E-04
   0.366E-15 0.111E+02 0.732E+01   0.317E-14 -.127E+02 -.210E+01   0.000E+00 0.172E+01 -.571E+01   -.448E-15 -.171E-05 -.351E-04
   -.940E-16 0.699E+01 0.910E+02   0.117E-14 -.854E+01 -.858E+02   0.000E+00 0.171E+01 -.571E+01   -.184E-14 0.226E-05 -.466E-04
   0.635E-14 0.782E+01 0.750E+01   0.768E-15 -.937E+01 -.226E+01   0.000E+00 0.172E+01 -.571E+01   -.422E-15 0.202E-05 -.368E-04
   0.666E-15 -.303E+01 -.262E+03   0.173E-14 0.153E+01 0.267E+03   0.000E+00 0.172E+01 -.566E+01   0.164E-14 0.435E-05 -.253E-04
   0.557E-14 0.101E+02 0.167E+03   0.258E-14 -.117E+02 -.162E+03   0.000E+00 0.173E+01 -.577E+01   0.261E-15 0.829E-05 -.432E-04
   0.410E-14 0.329E+01 -.166E+03   0.111E-14 -.492E+01 0.171E+03   0.000E+00 0.173E+01 -.571E+01   0.213E-14 0.178E-05 -.377E-04
   -.286E-15 0.150E+02 -.167E+03   0.186E-14 -.165E+02 0.172E+03   0.000E+00 0.171E+01 -.572E+01   0.780E-15 -.930E-06 -.345E-04
   0.919E-14 0.230E+02 -.254E+03   0.299E-14 -.245E+02 0.259E+03   0.000E+00 0.168E+01 -.565E+01   0.224E-14 -.206E-06 -.241E-04
   0.822E-14 0.114E+02 0.487E+02   0.235E-14 -.130E+02 -.435E+02   0.000E+00 0.172E+01 -.572E+01   -.713E-15 0.785E-05 -.465E-04
   0.249E-15 0.181E+02 0.135E+03   0.365E-14 -.198E+02 -.130E+03   0.000E+00 0.174E+01 -.574E+01   -.111E-14 0.120E-04 -.441E-04
   0.100E-13 -.472E+01 -.280E+03   0.131E-15 0.321E+01 0.285E+03   0.000E+00 0.173E+01 -.565E+01   0.101E-14 0.439E-05 -.146E-04
   0.172E-15 0.699E+01 0.535E+02   0.268E-14 -.853E+01 -.484E+02   0.000E+00 0.171E+01 -.569E+01   -.162E-14 -.801E-05 -.349E-04
   0.776E-14 0.126E+02 0.994E+02   0.174E-14 -.142E+02 -.942E+02   0.000E+00 0.173E+01 -.571E+01   -.139E-14 0.867E-06 -.402E-04
   0.538E-16 0.182E+02 -.286E+03   -.424E-15 -.197E+02 0.291E+03   0.000E+00 0.170E+01 -.562E+01   0.838E-15 -.785E-05 0.220E-04
   0.851E-14 0.137E+01 0.138E+03   0.122E-14 -.294E+01 -.132E+03   0.000E+00 0.172E+01 -.576E+01   -.443E-15 -.111E-04 -.304E-04
   0.104E-14 0.254E+02 -.278E+03   0.532E-15 -.269E+02 0.283E+03   0.000E+00 0.167E+01 -.565E+01   0.703E-15 -.854E-05 -.152E-05
   0.981E-15 0.738E+01 -.201E+03   0.242E-14 -.901E+01 0.207E+03   0.000E+00 0.172E+01 -.573E+01   0.122E-14 0.642E-05 -.414E-04
   0.710E-13 -.195E+02 -.609E+03   0.805E-14 0.309E+02 0.572E+03   0.000E+00 -.112E+02 0.379E+02   0.190E-13 0.254E-04 -.178E-03
   0.388E-15 -.685E+02 -.664E+03   0.601E-14 0.796E+02 0.626E+03   0.000E+00 -.107E+02 0.383E+02   0.122E-13 -.102E-04 -.158E-03
   0.664E-13 -.240E+02 -.435E+03   0.526E-14 0.355E+02 0.397E+03   0.000E+00 -.113E+02 0.384E+02   0.229E-13 -.324E-04 -.140E-03
   0.347E-14 0.125E+02 -.841E+03   0.588E-14 -.100E+01 0.803E+03   0.000E+00 -.111E+02 0.372E+02   0.137E-13 -.247E-04 -.147E-03
   0.770E-13 -.524E+02 -.197E+03   0.848E-14 0.636E+02 0.159E+03   0.000E+00 -.109E+02 0.379E+02   0.134E-13 -.257E-04 -.141E-03
   0.721E-13 -.376E+02 0.469E+03   0.764E-14 0.487E+02 -.507E+03   0.000E+00 -.109E+02 0.380E+02   -.171E-13 -.273E-04 -.174E-03
   0.673E-13 -.419E+02 0.261E+02   0.601E-14 0.531E+02 -.636E+02   0.000E+00 -.110E+02 0.378E+02   0.112E-13 0.298E-04 -.178E-03
   0.212E-14 0.335E+02 0.126E+04   0.116E-13 -.230E+02 -.130E+04   0.000E+00 -.985E+01 0.397E+02   -.289E-13 0.100E-03 -.332E-04
   0.863E-13 -.639E+02 0.134E+04   0.262E-14 0.769E+02 -.139E+04   0.000E+00 -.122E+02 0.406E+02   -.179E-13 -.243E-04 0.956E-04
   -.228E-14 -.816E+02 0.109E+04   0.745E-14 0.934E+02 -.113E+04   0.000E+00 -.115E+02 0.387E+02   -.364E-13 -.442E-04 -.147E-03
   0.724E-13 -.107E+03 0.127E+04   0.735E-14 0.120E+03 -.131E+04   0.000E+00 -.120E+02 0.403E+02   -.189E-13 -.766E-04 -.520E-04
   0.244E-15 -.660E+02 0.939E+03   -.572E-14 0.780E+02 -.979E+03   0.000E+00 -.117E+02 0.394E+02   -.365E-13 -.392E-04 -.145E-03
   0.679E-13 0.136E+02 0.114E+04   0.364E-14 -.303E+01 -.118E+04   0.000E+00 -.101E+02 0.395E+02   -.220E-13 0.509E-04 -.895E-04
   0.462E-15 -.179E+02 0.675E+03   0.626E-14 0.289E+02 -.713E+03   0.000E+00 -.108E+02 0.377E+02   -.202E-13 0.241E-04 -.220E-03
   0.662E-13 -.284E+02 0.863E+03   -.635E-14 0.396E+02 -.900E+03   0.000E+00 -.109E+02 0.373E+02   -.138E-13 0.325E-04 -.226E-03
   0.875E-15 -.416E+02 0.449E+03   0.336E-14 0.529E+02 -.487E+03   0.000E+00 -.111E+02 0.377E+02   -.134E-13 0.260E-04 -.207E-03
   0.730E-13 -.597E+02 0.676E+03   0.269E-14 0.710E+02 -.713E+03   0.000E+00 -.111E+02 0.377E+02   -.155E-13 -.257E-04 -.193E-03
   -.672E-15 -.485E+02 0.246E+03   -.584E-14 0.598E+02 -.283E+03   0.000E+00 -.110E+02 0.380E+02   -.482E-14 -.239E-04 -.158E-03
   -.521E-14 -.342E+02 -.961E+03   -.354E-14 0.455E+02 0.923E+03   0.000E+00 -.105E+02 0.366E+02   0.157E-13 0.160E-04 -.132E-03
   0.756E-15 -.374E+02 0.164E+02   0.424E-14 0.486E+02 -.541E+02   0.000E+00 -.109E+02 0.380E+02   0.651E-14 -.307E-04 -.137E-03
   0.711E-13 -.312E+02 0.234E+03   -.936E-15 0.424E+02 -.272E+03   0.000E+00 -.110E+02 0.378E+02   -.521E-15 0.222E-04 -.189E-03
   -.162E-16 -.280E+02 -.196E+03   0.262E-14 0.393E+02 0.159E+03   0.000E+00 -.111E+02 0.378E+02   0.975E-14 0.231E-04 -.166E-03
   0.214E-14 -.509E+02 -.397E+03   -.404E-14 0.621E+02 0.360E+03   0.000E+00 -.109E+02 0.376E+02   0.313E-14 0.232E-04 -.176E-03
   0.638E-13 -.974E+02 -.822E+03   0.572E-14 0.108E+03 0.784E+03   0.000E+00 -.103E+02 0.378E+02   0.153E-13 0.297E-04 -.181E-03
 -----------------------------------------------------------------------------------------------
   0.144E-11 0.200E+03 -.668E+03   0.296E-13 0.142E-12 0.114E-11   0.000E+00 -.189E+03 0.672E+03   -.120E-12 0.780E-04 -.730E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000    -10.79556     36.27944         0.000000     -0.341463      0.770590
      0.00000     -5.02546     33.56620         0.000000     -0.050987      0.257172
      2.00932     -3.35147     36.27944         0.000000     -0.096555      0.467651
      0.00000     -8.37345     28.13972         0.000000     -0.061116      0.243641
      2.00932     -0.92936     28.13972         0.000000     -0.051930      0.247255
      0.00000     -2.60335     25.42648         0.000000     -0.144089      0.564226
      2.00932     -6.69945     30.85296         0.000000     -0.063310      0.273917
      2.00932     -5.48840     26.78310         0.000000     -0.048572      0.209372
      0.00000     -7.16239     24.06986         0.000000     -0.348644      1.141096
      0.00000     -3.81440     29.49634         0.000000     -0.056470      0.257908
      0.00000      1.95569     26.78310         0.000000     -0.159941      0.590172
      2.00932      4.84074     25.42648         0.000000     -0.206851      0.797846
      2.00932     -2.14041     32.20958         0.000000     -0.057563      0.264201
      0.00000     -0.46642     34.92282         0.000000     -0.049871      0.228948
      2.00932     -4.27734     22.71324         0.000000     -0.627289      1.906533
      2.00932      2.41863     33.56620         0.000000     -0.070584      0.265358
      0.00000      0.74464     30.85296         0.000000     -0.066841      0.285389
      0.00000     -9.58450     32.20958         0.000000     -0.074312      0.288051
      0.00000     -6.23651     37.63606         0.000000     -0.443200      1.751616
      0.00000     -1.67747     38.99268         0.000000     -0.635946      2.207438
      2.00932      3.62969     29.49634         0.000000     -0.070633      0.291614
      2.00932      0.28170     24.06986         0.000000     -0.466255      1.631786
      2.00932     -7.91051     34.92282         0.000000     -0.130662      0.579637
      2.00932      1.20758     37.63606         0.000000     -0.449708      0.889405
      2.00932     -7.01102     31.90001         0.000000      0.010287     -0.560546
      0.00000     -9.89607     33.25663         0.000000     -0.013742     -0.557854
      2.00932     -2.45198     33.25663         0.000000      0.001920     -0.498499
      2.00932      3.31812     30.54339         0.000000     -0.017943     -0.534785
      0.00000      0.43307     31.90001         0.000000     -0.015238     -0.491504
      0.00000     -4.12597     30.54339         0.000000      0.000456     -0.498092
      2.00932     -8.22207     35.96987         0.000000      0.067281     -0.668264
      0.00000     -8.68501     29.18677         0.000000     -0.021940     -0.525180
      0.00000     -2.91492     26.47353         0.000000      0.009398     -0.476862
      2.00932     -1.24092     29.18677         0.000000      0.006902     -0.505496
      0.00000    -11.10712     37.32649         0.000000      0.056350     -0.561389
      2.00932     -4.58891     23.76029         0.000000     -0.018644     -0.310582
      2.00932      2.10707     34.61325         0.000000     -0.043039     -0.477520
      0.00000     -5.33703     34.61325         0.000000     -0.001970     -0.441968
      2.00932     -3.66303     37.32649         0.000000      0.029769     -0.491910
      2.00932     -5.79996     27.83015         0.000000     -0.013540     -0.477823
      0.00000     -7.47396     25.11691         0.000000     -0.118403     -0.426424
      2.00932      0.89601     38.68311         0.000000      0.055388     -0.540647
      0.00000      1.64413     27.83015         0.000000      0.023495     -0.563113
      2.00932      4.52918     26.47353         0.000000     -0.079021     -0.556082
      0.00000     -1.98904     40.03973         0.000000      0.043640     -0.628431
      2.00932     -0.02987     25.11691         0.000000      0.003384     -0.404697
      0.00000     -6.54808     38.68311         0.000000      0.059021     -0.590933
      0.00000     -0.77798     35.96987         0.000000     -0.054742     -0.336710
      2.00932     -3.02065     35.16769         0.000000      0.024867      0.262668
      0.00000    -10.46474     35.16769         0.000000      0.244356      0.058547
      2.00932     -7.57969     33.81107         0.000000      0.023814      0.297809
      0.00000     -5.90570     36.52431         0.000000      0.337825     -0.896849
      2.00932      2.74945     32.45445         0.000000      0.094134      0.243810
      2.00932      3.96051     28.38459         0.000000      0.101521      0.256450
      2.00932     -1.80959     31.09783         0.000000      0.056237      0.238792
      0.00000     -6.83157     22.95811         0.000000      0.504264     -0.956594
      2.00932     -3.94652     21.60149         0.000000      0.625765     -1.789761
      0.00000     -2.27253     24.31473         0.000000      0.171724     -0.288964
      2.00932      0.61252     22.95811         0.000000      0.530165     -1.496781
      0.00000      2.28651     25.67135         0.000000      0.164312     -0.236453
      2.00932      5.17156     24.31473         0.000000      0.382178     -0.526737
      0.00000     -8.04263     27.02797         0.000000      0.113549      0.232088
      2.00932     -5.15758     25.67135         0.000000      0.063648      0.191288
      0.00000     -3.48359     28.38459         0.000000      0.050030      0.237148
      2.00932     -0.59854     27.02797         0.000000      0.038213      0.217613
      0.00000      1.07546     29.74121         0.000000      0.063805      0.254193
      0.00000     -1.34665     37.88093         0.000000      0.561754     -1.379998
      0.00000     -9.25368     31.09783         0.000000      0.087369      0.249910
      2.00932     -6.36863     29.74121         0.000000      0.068958      0.242566
      0.00000     -4.69464     32.45445         0.000000      0.055463      0.223259
      0.00000     -0.13560     33.81107         0.000000      0.084542      0.207515
      2.00932      1.53840     36.52431         0.000000      0.355229     -0.127031
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     10.712693      3.187721


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -474.61628222 eV

  energy  without entropy=     -474.47091532  energy(sigma->0) =     -474.54359877
 


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


    POTLOK:  cpu time      0.3444: real time      0.3469


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


 writing wavefunctions
     LOOP+:  cpu time   2092.5822: real time   2112.8942
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   398675. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      77575. kBytes
   fftplans  :      48335. kBytes
   grid      :      87218. kBytes
   one-center:         27. kBytes
   wavefun   :     155520. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     2123.663
                            User time (sec):     2041.641
                          System time (sec):       82.023
                         Elapsed time (sec):     2148.872
  
                   Maximum memory used (kb):      644580.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       539065
                          Major page faults:          144
                 Voluntary context switches:         2367
