 vasp.6.4.1 05Apr23 (build Feb  4 2025 17:28:06) complex                         
 executed on             LinuxGNU date 2025.03.29  15:58:01
 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 = 0.03
   PREC = Accurate
   ISMEAR = -5
   NSW = 0
   ISTART = 1
   ICHARG = 1
   NELM = 600
   AMIN = 0.01

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

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


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.618-  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

 TETIRR: Found     61 inequivalent tetrahedra from      150
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.200000  0.000000      2.000000
  0.200000  0.200000  0.000000      4.000000
  0.400000  0.200000  0.000000      4.000000
  0.000000  0.400000  0.000000      2.000000
  0.200000  0.400000  0.000000      4.000000
  0.400000  0.400000  0.000000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.049768  0.000000  0.000000      2.000000
  0.099536  0.000000  0.000000      2.000000
  0.000000  0.013433  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 =    -5;   SIGMA  =   0.03  broadening in eV -4-tet -1-fermi 0-gaus

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      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)
 Fermi weights with tetrahedron method with Bloechl corrections


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


  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 :     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

 
 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     16.8262: real time     16.9392
 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:
 number of electron     240.0000001 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      0.0061: real time      0.0061


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




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


    POTLOK:  cpu time      0.3678: real time      0.3708
    SETDIJ:  cpu time      0.0055: real time      0.0067
     EDDAV:  cpu time     18.9571: real time     19.1259
 BZINTS: Fermi energy:   -5.093076;  240.000000 electrons
         Band energy:-0.304617E+04;  BLOECHL correction:   -0.002419
       DOS:  cpu time      0.0208: real time      0.0214
    CHARGE:  cpu time      0.8418: real time      0.8497
    MIXING:  cpu time      0.0170: real time      0.0174
    --------------------------------------------
      LOOP:  cpu time     20.2100: real time     20.3919

 eigenvalue-minimisations  :  3424
 total energy-change (2. order) :-0.4702358E+03  (-0.2074834E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9983475 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.866057     -2.910461 electrons x Angstroem
 Tr[quadrupol]     -5134.002559

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.256936 eV
 added-field ion interaction         41.548182 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12965E+00    rms(broyden)= 0.12965E+00
  rms(prec ) = 0.16514E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.33191608
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223072.78532344
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.49134766
  PAW double counting   =     21563.69495468   -21613.32409304
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3046.16585211
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.23577907 eV

  energy without entropy =     -470.23577907  energy(sigma->0) =     -470.23577907


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




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


    POTLOK:  cpu time      0.3377: real time      0.3404
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     20.6907: real time     20.9308
 BZINTS: Fermi energy:   -4.781510;  240.000000 electrons
         Band energy:-0.304248E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0065: real time      0.0065
    CHARGE:  cpu time      0.8430: real time      0.8507
    MIXING:  cpu time      0.0173: real time      0.0175
    --------------------------------------------
      LOOP:  cpu time     21.9006: real time     22.1515

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) :-0.2245439E+01  (-0.2419855E-01)
 number of electron     240.0000001 magnetization 
 augmentation part        6.8184116 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.888438     -2.985677 electrons x Angstroem
 Tr[quadrupol]     -5134.284997

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.270388 eV
 added-field ion interaction         42.621921 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22943E+01    rms(broyden)= 0.22943E+01
  rms(prec ) = 0.25740E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0389
  0.0389

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.39220332
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223080.08288314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.81962667
  PAW double counting   =     21584.00296821   -21633.65807757
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3042.47632696
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -472.48121838 eV

  energy without entropy =     -472.48121838  energy(sigma->0) =     -472.48121838


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




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


    POTLOK:  cpu time      0.3421: real time      0.3444
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     18.8055: real time     19.0207
 BZINTS: Fermi energy:   -4.931541;  240.000000 electrons
         Band energy:-0.304307E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0064: real time      0.0064
    CHARGE:  cpu time      0.8374: real time      0.8446
    MIXING:  cpu time      0.0166: real time      0.0168
    --------------------------------------------
      LOOP:  cpu time     20.0129: real time     20.2378

 eigenvalue-minimisations  :  3336
 total energy-change (2. order) : 0.1668382E+01  (-0.5059554E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        6.8485717 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.877981     -2.950534 electrons x Angstroem
 Tr[quadrupol]     -5134.162405

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.264060 eV
 added-field ion interaction         42.120246 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11082E+01    rms(broyden)= 0.11082E+01
  rms(prec ) = 0.12992E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0492
  0.0492  0.0492

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.89685648
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223077.17265553
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.65563094
  PAW double counting   =     21575.18712669   -21624.83396836
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3043.06709774
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.81283644 eV

  energy without entropy =     -470.81283644  energy(sigma->0) =     -470.81283644


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




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


    POTLOK:  cpu time      0.3475: real time      0.3503
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time     20.6898: real time     20.9363
 BZINTS: Fermi energy:   -5.041253;  240.000000 electrons
         Band energy:-0.304399E+04;  BLOECHL correction:   -0.008790
       DOS:  cpu time      0.0235: real time      0.0251
    CHARGE:  cpu time      0.8380: real time      0.8463
    MIXING:  cpu time      0.0183: real time      0.0184
    --------------------------------------------
      LOOP:  cpu time     21.9202: real time     22.1796

 eigenvalue-minimisations  :  3552
 total energy-change (2. order) : 0.5445830E+00  (-0.5601419E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9535081 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.870656     -2.925917 electrons x Angstroem
 Tr[quadrupol]     -5134.108072

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259673 eV
 added-field ion interaction         41.768823 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33515E+00    rms(broyden)= 0.33514E+00
  rms(prec ) = 0.36139E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0685
  0.0861  0.0597  0.0597

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.54982070
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223075.26288561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.55159468
  PAW double counting   =     21569.13865421   -21618.77832024
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3043.98838825
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.26825341 eV

  energy without entropy =     -470.26825341  energy(sigma->0) =     -470.26825341


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




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


    POTLOK:  cpu time      0.3495: real time      0.3521
    SETDIJ:  cpu time      0.0024: real time      0.0024
     EDDAV:  cpu time     19.1765: real time     19.4114
 BZINTS: Fermi energy:   -5.054707;  240.000000 electrons
         Band energy:-0.304476E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0064: real time      0.0065
    CHARGE:  cpu time      0.8538: real time      0.8616
    MIXING:  cpu time      0.0180: real time      0.0182
    --------------------------------------------
      LOOP:  cpu time     20.4066: real time     20.6521

 eigenvalue-minimisations  :  3464
 total energy-change (2. order) : 0.3180727E-01  (-0.4637950E-01)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9723781 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.868887     -2.919974 electrons x Angstroem
 Tr[quadrupol]     -5134.062500

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.258619 eV
 added-field ion interaction         41.683979 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21727E+00    rms(broyden)= 0.21726E+00
  rms(prec ) = 0.22982E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1314
  0.3193  0.1001  0.0530  0.0530

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.46603043
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223074.34953691
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.52280819
  PAW double counting   =     21567.08770002   -21616.72465872
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3044.76006024
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.23644615 eV

  energy without entropy =     -470.23644615  energy(sigma->0) =     -470.23644615


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




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


    POTLOK:  cpu time      0.3474: real time      0.3498
    SETDIJ:  cpu time      0.0028: real time      0.0029
     EDDAV:  cpu time     17.9634: real time     18.1972
 BZINTS: Fermi energy:   -5.066023;  240.000000 electrons
         Band energy:-0.304545E+04;  BLOECHL correction:   -0.002600
       DOS:  cpu time      0.0220: real time      0.0221
    CHARGE:  cpu time      0.8784: real time      0.9244
    MIXING:  cpu time      0.0168: real time      0.0174
    --------------------------------------------
      LOOP:  cpu time     19.2308: real time     19.5138

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) : 0.1310612E-01  (-0.1301323E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9779083 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.868500     -2.918673 electrons x Angstroem
 Tr[quadrupol]     -5134.046965

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.258388 eV
 added-field ion interaction         41.665413 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10669E+00    rms(broyden)= 0.10668E+00
  rms(prec ) = 0.11858E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1519
  0.3304  0.2195  0.0526  0.0526  0.1043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.44769521
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223073.61675447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.50351778
  PAW double counting   =     21565.64842355   -21615.28093612
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3045.44655707
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.22334002 eV

  energy without entropy =     -470.22334002  energy(sigma->0) =     -470.22334002


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




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


    POTLOK:  cpu time      0.3472: real time      0.3498
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time     19.2848: real time     19.4809
 BZINTS: Fermi energy:   -5.067777;  240.000000 electrons
         Band energy:-0.304553E+04;  BLOECHL correction:   -0.004640
       DOS:  cpu time      0.0224: real time      0.0225
    CHARGE:  cpu time      0.8301: real time      0.8374
    MIXING:  cpu time      0.0186: real time      0.0190
    --------------------------------------------
      LOOP:  cpu time     20.5059: real time     20.7123

 eigenvalue-minimisations  :  3448
 total energy-change (2. order) : 0.4344464E-02  (-0.3414659E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9792290 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.868859     -2.919880 electrons x Angstroem
 Tr[quadrupol]     -5134.051744

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.258602 eV
 added-field ion interaction         41.682643 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69560E-01    rms(broyden)= 0.69560E-01
  rms(prec ) = 0.84456E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1756
  0.2317  0.3559  0.2580  0.0526  0.0526  0.1026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.46471169
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223073.53914989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.50032545
  PAW double counting   =     21565.51360438   -21615.14495882
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3045.53479945
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.21899556 eV

  energy without entropy =     -470.21899556  energy(sigma->0) =     -470.21899556


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




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


    POTLOK:  cpu time      0.3473: real time      0.3495
    SETDIJ:  cpu time      0.0035: real time      0.0036
     EDDAV:  cpu time     19.4774: real time     19.6659
 BZINTS: Fermi energy:   -5.067178;  240.000000 electrons
         Band energy:-0.304555E+04;  BLOECHL correction:   -0.004345
       DOS:  cpu time      0.0221: real time      0.0222
    CHARGE:  cpu time      0.8295: real time      0.8363
    MIXING:  cpu time      0.0192: real time      0.0194
    --------------------------------------------
      LOOP:  cpu time     20.6991: real time     20.8969

 eigenvalue-minimisations  :  3528
 total energy-change (2. order) : 0.1209726E-02  (-0.3512917E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9798883 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869013     -2.920396 electrons x Angstroem
 Tr[quadrupol]     -5134.053813

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.258694 eV
 added-field ion interaction         41.690009 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65717E-01    rms(broyden)= 0.65717E-01
  rms(prec ) = 0.81197E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1903
  0.4192  0.2468  0.2291  0.2291  0.1025  0.0526  0.0526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.47198574
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223073.53119813
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.49961509
  PAW double counting   =     21565.45748771   -21615.08861140
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3045.54833594
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.21778583 eV

  energy without entropy =     -470.21778583  energy(sigma->0) =     -470.21778583


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




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


    POTLOK:  cpu time      0.3436: real time      0.3462
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     20.8110: real time     21.0112
 BZINTS: Fermi energy:   -5.067593;  240.000000 electrons
         Band energy:-0.304583E+04;  BLOECHL correction:   -0.001534
       DOS:  cpu time      0.0219: real time      0.0220
    CHARGE:  cpu time      0.8305: real time      0.8380
    MIXING:  cpu time      0.0185: real time      0.0186
    --------------------------------------------
      LOOP:  cpu time     22.0310: real time     22.2416

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) : 0.5189012E-02  (-0.1140061E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9735114 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869365     -2.921579 electrons x Angstroem
 Tr[quadrupol]     -5134.055374

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.258903 eV
 added-field ion interaction         41.706896 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54864E-01    rms(broyden)= 0.54863E-01
  rms(prec ) = 0.62206E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2151
  0.3669  0.3669  0.3694  0.2689  0.0526  0.0526  0.1022  0.1414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.48866384
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223073.24744932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.48655863
  PAW double counting   =     21564.88117401   -21614.51101786
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3045.83179721
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.21259682 eV

  energy without entropy =     -470.21259682  energy(sigma->0) =     -470.21259682


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




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


    POTLOK:  cpu time      0.3455: real time      0.3477
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     17.4718: real time     17.6438
 BZINTS: Fermi energy:   -5.065731;  240.000000 electrons
         Band energy:-0.304551E+04;  BLOECHL correction:   -0.001201
       DOS:  cpu time      0.0212: real time      0.0213
    CHARGE:  cpu time      0.8354: real time      0.8430
    MIXING:  cpu time      0.0197: real time      0.0199
    --------------------------------------------
      LOOP:  cpu time     18.6976: real time     18.8796

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) :-0.6405698E-03  (-0.9972643E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9727870 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869457     -2.921888 electrons x Angstroem
 Tr[quadrupol]     -5134.063414

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.258958 eV
 added-field ion interaction         41.711305 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56269E-01    rms(broyden)= 0.56269E-01
  rms(prec ) = 0.63026E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4697
  1.2894  1.2894  0.5668  0.3240  0.3240  0.0526  0.0526  0.1024  0.2260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.49301789
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223073.58186835
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.49604590
  PAW double counting   =     21565.45915490   -21615.09008098
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3045.51077783
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.21323739 eV

  energy without entropy =     -470.21323739  energy(sigma->0) =     -470.21323739


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




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


    POTLOK:  cpu time      0.3442: real time      0.3463
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     20.6677: real time     20.8598
 BZINTS: Fermi energy:   -5.085359;  240.000000 electrons
         Band energy:-0.304755E+04;  BLOECHL correction:   -0.008126
       DOS:  cpu time      0.0230: real time      0.0232
    CHARGE:  cpu time      0.8351: real time      0.8423
    MIXING:  cpu time      0.0194: real time      0.0196
    --------------------------------------------
      LOOP:  cpu time     21.8931: real time     22.0949

 eigenvalue-minimisations  :  3792
 total energy-change (2. order) :-0.1313538E-01  (-0.1538527E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9582851 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869664     -2.922583 electrons x Angstroem
 Tr[quadrupol]     -5134.015297

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259081 eV
 added-field ion interaction         41.721230 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16047E+00    rms(broyden)= 0.16046E+00
  rms(prec ) = 0.18524E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3994
  1.1655  1.1655  0.4759  0.3142  0.3142  0.2333  0.0526  0.0526  0.1024  0.1173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.50281970
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223071.52415182
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.44752015
  PAW double counting   =     21562.40371356   -21612.03020458
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3047.54734087
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.22637277 eV

  energy without entropy =     -470.22637277  energy(sigma->0) =     -470.22637277


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




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


    POTLOK:  cpu time      0.3431: real time      0.3453
    SETDIJ:  cpu time      0.0030: real time      0.0031
     EDDAV:  cpu time     17.3259: real time     17.4939
 BZINTS: Fermi energy:   -5.084367;  240.000000 electrons
         Band energy:-0.304723E+04;  BLOECHL correction:   -0.007220
       DOS:  cpu time      0.0252: real time      0.0253
    CHARGE:  cpu time      0.8289: real time      0.8361
    MIXING:  cpu time      0.0193: real time      0.0196
    --------------------------------------------
      LOOP:  cpu time     18.5453: real time     18.7233

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) : 0.6854916E-02  (-0.2213721E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9618992 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869673     -2.922613 electrons x Angstroem
 Tr[quadrupol]     -5134.020635

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259086 eV
 added-field ion interaction         41.721659 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12866E+00    rms(broyden)= 0.12866E+00
  rms(prec ) = 0.14636E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3742
  1.1613  1.1613  0.4829  0.3080  0.3080  0.2303  0.0526  0.0526  0.1024  0.1287
  0.1287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.50324268
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223071.84191519
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.45737915
  PAW double counting   =     21562.89646353   -21612.52376943
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3047.23218968
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.21951785 eV

  energy without entropy =     -470.21951785  energy(sigma->0) =     -470.21951785


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




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


    POTLOK:  cpu time      0.3421: real time      0.3446
    SETDIJ:  cpu time      0.0029: real time      0.0030
     EDDAV:  cpu time     19.9620: real time     20.1504
 BZINTS: Fermi energy:   -5.083326;  240.000000 electrons
         Band energy:-0.304713E+04;  BLOECHL correction:   -0.007109
       DOS:  cpu time      0.0246: real time      0.0247
    CHARGE:  cpu time      0.8271: real time      0.8348
    MIXING:  cpu time      0.0199: real time      0.0200
    --------------------------------------------
      LOOP:  cpu time     21.1786: real time     21.3775

 eigenvalue-minimisations  :  3664
 total energy-change (2. order) : 0.5847340E-03  (-0.1136085E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9619105 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869770     -2.922939 electrons x Angstroem
 Tr[quadrupol]     -5134.023807

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259144 eV
 added-field ion interaction         41.726316 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12575E+00    rms(broyden)= 0.12575E+00
  rms(prec ) = 0.14308E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4185
  0.9262  0.9262  0.6463  0.6463  0.5139  0.3367  0.3367  0.0526  0.0526  0.1024
  0.2667  0.2156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.50784257
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223071.95316652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.46060511
  PAW double counting   =     21563.05894612   -21612.68652267
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3047.12790882
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.21893312 eV

  energy without entropy =     -470.21893312  energy(sigma->0) =     -470.21893312


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




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


    POTLOK:  cpu time      0.3492: real time      0.3518
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time     19.4258: real time     19.6047
 BZINTS: Fermi energy:   -5.077412;  240.000000 electrons
         Band energy:-0.304637E+04;  BLOECHL correction:   -0.005239
       DOS:  cpu time      0.0256: real time      0.0258
    CHARGE:  cpu time      0.8373: real time      0.8449
    MIXING:  cpu time      0.0214: real time      0.0215
    --------------------------------------------
      LOOP:  cpu time     20.6618: real time     20.8512

 eigenvalue-minimisations  :  3544
 total energy-change (2. order) : 0.5788912E-02  (-0.1221205E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9652133 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.870324     -2.924800 electrons x Angstroem
 Tr[quadrupol]     -5134.047644

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259474 eV
 added-field ion interaction         41.752881 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.73863E-01    rms(broyden)= 0.73863E-01
  rms(prec ) = 0.82163E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4631
  1.0805  1.0805  0.8374  0.8374  0.4960  0.3476  0.3476  0.0526  0.0526  0.1024
  0.2213  0.2819  0.2819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.53407733
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223072.74394805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.47902667
  PAW double counting   =     21564.26208485   -21613.89093259
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3046.37472351
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.21314421 eV

  energy without entropy =     -470.21314421  energy(sigma->0) =     -470.21314421


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




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


    POTLOK:  cpu time      0.3387: real time      0.3407
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     19.4379: real time     19.6266
 BZINTS: Fermi energy:   -5.075327;  240.000000 electrons
         Band energy:-0.304629E+04;  BLOECHL correction:   -0.006454
       DOS:  cpu time      0.0252: real time      0.0253
    CHARGE:  cpu time      0.8281: real time      0.8358
    MIXING:  cpu time      0.0220: real time      0.0224
    --------------------------------------------
      LOOP:  cpu time     20.6571: real time     20.8562

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) :-0.1787622E-02  (-0.5112363E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9566517 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.870980     -2.927008 electrons x Angstroem
 Tr[quadrupol]     -5134.056364

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259866 eV
 added-field ion interaction         41.784395 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10692E+00    rms(broyden)= 0.10692E+00
  rms(prec ) = 0.12664E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4592
  1.1056  1.1056  0.8928  0.8928  0.4981  0.3507  0.3507  0.0526  0.0526  0.1024
  0.2821  0.2821  0.2476  0.2130

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.56519952
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223072.86027331
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.48115879
  PAW double counting   =     21564.33965417   -21613.96779972
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3046.29414237
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.21493183 eV

  energy without entropy =     -470.21493183  energy(sigma->0) =     -470.21493183


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




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


    POTLOK:  cpu time      0.3378: real time      0.3403
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     18.7193: real time     18.9048
 BZINTS: Fermi energy:   -5.075359;  240.000000 electrons
         Band energy:-0.304629E+04;  BLOECHL correction:   -0.005798
       DOS:  cpu time      0.0261: real time      0.0263
    CHARGE:  cpu time      0.8217: real time      0.8291
    MIXING:  cpu time      0.0207: real time      0.0209
    --------------------------------------------
      LOOP:  cpu time     19.9304: real time     20.1261

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) : 0.1416429E-02  (-0.8068047E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9588149 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.870993     -2.927052 electrons x Angstroem
 Tr[quadrupol]     -5134.056218

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259874 eV
 added-field ion interaction         41.785020 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.87675E-01    rms(broyden)= 0.87675E-01
  rms(prec ) = 0.10307E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4933
  1.3499  1.3499  0.8501  0.8501  0.5151  0.4148  0.4148  0.3352  0.3352  0.0526
  0.0526  0.1024  0.3055  0.2186  0.2532

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.56581621
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223072.86173571
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.48120794
  PAW double counting   =     21564.28630063   -21613.91411401
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3046.29226156
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.21351540 eV

  energy without entropy =     -470.21351540  energy(sigma->0) =     -470.21351540


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




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


    POTLOK:  cpu time      0.3402: real time      0.3426
    SETDIJ:  cpu time      0.0061: real time      0.0062
     EDDAV:  cpu time     18.3245: real time     18.4969
 BZINTS: Fermi energy:   -5.075727;  240.000000 electrons
         Band energy:-0.304653E+04;  BLOECHL correction:   -0.006064
       DOS:  cpu time      0.0247: real time      0.0248
    CHARGE:  cpu time      0.8377: real time      0.8454
    MIXING:  cpu time      0.0206: real time      0.0208
    --------------------------------------------
      LOOP:  cpu time     19.5539: real time     19.7366

 eigenvalue-minimisations  :  3240
 total energy-change (2. order) :-0.8015521E-04  (-0.2815346E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9581641 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.871232     -2.927852 electrons x Angstroem
 Tr[quadrupol]     -5134.049097

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.260016 eV
 added-field ion interaction         41.796448 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10006E+00    rms(broyden)= 0.10006E+00
  rms(prec ) = 0.11855E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5010
  1.3713  1.3713  0.8432  0.8432  0.5510  0.5510  0.4291  0.4291  0.3550  0.3550
  0.0526  0.0526  0.1024  0.2856  0.2196  0.2033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.57710197
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223072.63402885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.47895707
  PAW double counting   =     21564.05563829   -21613.68244421
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3046.53009090
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.21359555 eV

  energy without entropy =     -470.21359555  energy(sigma->0) =     -470.21359555


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




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


    POTLOK:  cpu time      0.3386: real time      0.3411
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time     19.6164: real time     20.0021
 BZINTS: Fermi energy:   -5.074428;  240.000000 electrons
         Band energy:-0.304641E+04;  BLOECHL correction:   -0.004004
       DOS:  cpu time      0.0236: real time      0.0238
    CHARGE:  cpu time      0.8336: real time      0.8423
    MIXING:  cpu time      0.0216: real time      0.0218
    --------------------------------------------
      LOOP:  cpu time     20.8390: real time     21.2363

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) : 0.2806522E-02  (-0.1349170E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9634119 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.871229     -2.927843 electrons x Angstroem
 Tr[quadrupol]     -5134.050336

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.260015 eV
 added-field ion interaction         41.796317 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44944E-01    rms(broyden)= 0.44943E-01
  rms(prec ) = 0.51237E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5041
  1.3986  1.3986  0.8498  0.8498  0.6534  0.6534  0.4174  0.3680  0.3680  0.3615
  0.3615  0.0526  0.0526  0.1024  0.2761  0.2178  0.1874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.57697333
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223072.75196335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.48404071
  PAW double counting   =     21564.20458605   -21613.83152933
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3046.41416753
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.21078903 eV

  energy without entropy =     -470.21078903  energy(sigma->0) =     -470.21078903


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




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


    POTLOK:  cpu time      0.3357: real time      0.3380
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     16.6496: real time     16.8141
 BZINTS: Fermi energy:   -5.074973;  240.000000 electrons
         Band energy:-0.304648E+04;  BLOECHL correction:   -0.005059
       DOS:  cpu time      0.0249: real time      0.0250
    CHARGE:  cpu time      0.8250: real time      0.8394
    MIXING:  cpu time      0.0222: real time      0.0225
    --------------------------------------------
      LOOP:  cpu time     17.8629: real time     18.0445

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) :-0.1252866E-02  (-0.2457515E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9604315 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.871218     -2.927807 electrons x Angstroem
 Tr[quadrupol]     -5134.048245

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.260008 eV
 added-field ion interaction         41.795809 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68182E-01    rms(broyden)= 0.68182E-01
  rms(prec ) = 0.81011E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4910
  1.4390  1.4390  0.8727  0.8727  0.6772  0.6772  0.4304  0.3725  0.3725  0.3415
  0.3415  0.0526  0.0526  0.2779  0.1024  0.2173  0.1985  0.1002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.57647116
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223072.68447143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.48300821
  PAW double counting   =     21564.11610776   -21613.74293003
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3046.48149865
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.21204190 eV

  energy without entropy =     -470.21204190  energy(sigma->0) =     -470.21204190


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




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


    POTLOK:  cpu time      0.3398: real time      0.3423
    SETDIJ:  cpu time      0.0048: real time      0.0049
     EDDAV:  cpu time     16.1624: real time     16.3128
 BZINTS: Fermi energy:   -5.075272;  240.000000 electrons
         Band energy:-0.304651E+04;  BLOECHL correction:   -0.005144
       DOS:  cpu time      0.0245: real time      0.0247
    CHARGE:  cpu time      0.8481: real time      0.8557
    MIXING:  cpu time      0.0217: real time      0.0218
    --------------------------------------------
      LOOP:  cpu time     17.4014: real time     17.5622

 eigenvalue-minimisations  :  2720
 total energy-change (2. order) :-0.6406946E-04  (-0.2954965E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9602365 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.871196     -2.927733 electrons x Angstroem
 Tr[quadrupol]     -5134.046960

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259995 eV
 added-field ion interaction         41.794742 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70086E-01    rms(broyden)= 0.70086E-01
  rms(prec ) = 0.83446E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5745
  1.7914  1.7914  0.9007  0.9007  0.8187  0.8187  0.4594  0.4594  0.4886  0.4886
  0.3509  0.3509  0.4166  0.0526  0.0526  0.1024  0.2739  0.2182  0.1804

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.57541725
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223072.65011041
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.48248541
  PAW double counting   =     21564.08295302   -21613.70969365
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3046.51442867
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.21210597 eV

  energy without entropy =     -470.21210597  energy(sigma->0) =     -470.21210597


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




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


    POTLOK:  cpu time      0.3389: real time      0.3415
    SETDIJ:  cpu time      0.0037: real time      0.0038
     EDDAV:  cpu time     17.9165: real time     18.0882
 BZINTS: Fermi energy:   -5.077341;  240.000000 electrons
         Band energy:-0.304700E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0094: real time      0.0095
    CHARGE:  cpu time      0.8337: real time      0.8406
    MIXING:  cpu time      0.0213: real time      0.0215
    --------------------------------------------
      LOOP:  cpu time     19.1236: real time     19.3050

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.5752162E-02  (-0.3948231E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9710976 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.870975     -2.926990 electrons x Angstroem
 Tr[quadrupol]     -5134.023243

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259863 eV
 added-field ion interaction         41.784135 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45734E-01    rms(broyden)= 0.45731E-01
  rms(prec ) = 0.51818E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5950
  1.9651  1.9651  0.9164  0.9164  0.8400  0.8400  0.5474  0.5474  0.4554  0.4554
  0.4337  0.4337  0.3502  0.3502  0.0526  0.0526  0.1024  0.2762  0.2183  0.1815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.56494301
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223072.15064958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.47980266
  PAW double counting   =     21563.98230923   -21613.60718677
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3046.99684344
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.20635381 eV

  energy without entropy =     -470.20635381  energy(sigma->0) =     -470.20635381


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




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


    POTLOK:  cpu time      0.3420: real time      0.3446
    SETDIJ:  cpu time      0.0029: real time      0.0030
     EDDAV:  cpu time     20.2042: real time     20.3950
 BZINTS: Fermi energy:   -5.077273;  240.000000 electrons
         Band energy:-0.304729E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0081: real time      0.0081
    CHARGE:  cpu time      0.8205: real time      0.8277
    MIXING:  cpu time      0.0237: real time      0.0238
    --------------------------------------------
      LOOP:  cpu time     21.4015: real time     21.6022

 eigenvalue-minimisations  :  3680
 total energy-change (2. order) :-0.3915429E-04  (-0.1839820E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9708816 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.870960     -2.926940 electrons x Angstroem
 Tr[quadrupol]     -5134.009743

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259854 eV
 added-field ion interaction         41.783426 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44746E-01    rms(broyden)= 0.44746E-01
  rms(prec ) = 0.50901E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6195
  2.1809  2.1809  0.9326  0.9326  0.8614  0.8614  0.6006  0.6006  0.4441  0.4441
  0.4991  0.4991  0.3510  0.3510  0.3892  0.0526  0.0526  0.1024  0.2747  0.2183
  0.1811

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.56424192
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223071.85676767
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.47841680
  PAW double counting   =     21563.66894793   -21613.29293281
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3047.28957022
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.20639296 eV

  energy without entropy =     -470.20639296  energy(sigma->0) =     -470.20639296


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




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


    POTLOK:  cpu time      0.3401: real time      0.3424
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time     19.1879: real time     19.3724
 BZINTS: Fermi energy:   -5.076712;  240.000000 electrons
         Band energy:-0.304748E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0082: real time      0.0082
    CHARGE:  cpu time      0.8096: real time      0.8167
    MIXING:  cpu time      0.0229: real time      0.0231
    --------------------------------------------
      LOOP:  cpu time     20.3713: real time     20.5655

 eigenvalue-minimisations  :  3472
 total energy-change (2. order) :-0.1355261E-03  (-0.6460839E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9709476 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.870937     -2.926863 electrons x Angstroem
 Tr[quadrupol]     -5134.000942

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259840 eV
 added-field ion interaction         41.782322 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44723E-01    rms(broyden)= 0.44723E-01
  rms(prec ) = 0.50882E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6156
  2.1945  2.1945  0.9440  0.9440  0.8717  0.8717  0.5919  0.5919  0.4512  0.4512
  0.5247  0.5247  0.3507  0.3507  0.4020  0.4020  0.0526  0.0526  0.1024  0.2754
  0.2183  0.1812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.56315241
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223071.66929546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.47711390
  PAW double counting   =     21563.48698509   -21613.11044833
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3047.47530718
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.20652849 eV

  energy without entropy =     -470.20652849  energy(sigma->0) =     -470.20652849


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




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


    POTLOK:  cpu time      0.3404: real time      0.3428
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time     18.7986: real time     18.9734
 BZINTS: Fermi energy:   -5.076673;  240.000000 electrons
         Band energy:-0.304756E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0080: real time      0.0080
    CHARGE:  cpu time      0.8358: real time      0.8430
    MIXING:  cpu time      0.0212: real time      0.0214
    --------------------------------------------
      LOOP:  cpu time     20.0068: real time     20.1913

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) :-0.7374233E-04  (-0.1352718E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9709506 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.870926     -2.926825 electrons x Angstroem
 Tr[quadrupol]     -5133.996347

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259834 eV
 added-field ion interaction         41.781788 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44276E-01    rms(broyden)= 0.44276E-01
  rms(prec ) = 0.50529E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6879
  2.5857  2.5857  0.9472  0.9472  1.0104  1.0104  0.8102  0.8102  0.6076  0.6076
  0.4524  0.4524  0.5054  0.5054  0.3507  0.3507  0.4011  0.0526  0.0526  0.1024
  0.2750  0.2183  0.1812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.56262492
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223071.58299939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.47667361
  PAW double counting   =     21563.46451728   -21613.08802307
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3047.56066666
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.20660223 eV

  energy without entropy =     -470.20660223  energy(sigma->0) =     -470.20660223


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




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


    POTLOK:  cpu time      0.3377: real time      0.3399
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time     18.5217: real time     18.6942
 BZINTS: Fermi energy:   -5.075141;  240.000000 electrons
         Band energy:-0.304798E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0081: real time      0.0081
    CHARGE:  cpu time      0.8275: real time      0.8345
    MIXING:  cpu time      0.0225: real time      0.0227
    --------------------------------------------
      LOOP:  cpu time     19.7228: real time     19.9048

 eigenvalue-minimisations  :  3288
 total energy-change (2. order) :-0.3744619E-03  (-0.4201468E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9710819 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.870697     -2.926055 electrons x Angstroem
 Tr[quadrupol]     -5133.973742

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259697 eV
 added-field ion interaction         41.770786 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44711E-01    rms(broyden)= 0.44711E-01
  rms(prec ) = 0.51014E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7556
  3.1358  3.1358  1.1335  1.1335  0.9341  0.9341  0.9956  0.9956  0.6628  0.6628
  0.4517  0.4517  0.5137  0.5137  0.4890  0.3508  0.3508  0.0526  0.0526  0.1024
  0.4081  0.2751  0.2183  0.1812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.55175943
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223071.14719747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.47425260
  PAW double counting   =     21563.45467536   -21613.07790039
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3047.98383731
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.20697669 eV

  energy without entropy =     -470.20697669  energy(sigma->0) =     -470.20697669


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




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


    POTLOK:  cpu time      0.3449: real time      0.3470
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time     19.0801: real time     19.2601
 BZINTS: Fermi energy:   -5.078379;  240.000000 electrons
         Band energy:-0.304886E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0100: real time      0.0100
    CHARGE:  cpu time      0.8452: real time      0.8527
    MIXING:  cpu time      0.0223: real time      0.0226
    --------------------------------------------
      LOOP:  cpu time     20.3052: real time     20.4952

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) :-0.1106093E-03  (-0.2443014E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9711556 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.870359     -2.924920 electrons x Angstroem
 Tr[quadrupol]     -5133.931161

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259496 eV
 added-field ion interaction         41.754593 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43722E-01    rms(broyden)= 0.43722E-01
  rms(prec ) = 0.50328E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8010
  3.7077  3.7077  0.9337  0.9337  1.1300  1.1300  1.0715  1.0715  0.7116  0.7116
  0.4517  0.4517  0.5426  0.5426  0.4769  0.4769  0.3507  0.3507  0.0526  0.0526
  0.1024  0.3893  0.2751  0.2183  0.1812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.53576769
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223070.24890473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.46766473
  PAW double counting   =     21563.19683143   -21612.81910034
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3048.86061716
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.20708730 eV

  energy without entropy =     -470.20708730  energy(sigma->0) =     -470.20708730


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




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


    POTLOK:  cpu time      0.3400: real time      0.3422
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     19.1991: real time     19.3749
 BZINTS: Fermi energy:   -5.079266;  240.000000 electrons
         Band energy:-0.304931E+04;  BLOECHL correction:   -0.001224
       DOS:  cpu time      0.0220: real time      0.0221
    CHARGE:  cpu time      0.8213: real time      0.8291
    MIXING:  cpu time      0.0231: real time      0.0233
    --------------------------------------------
      LOOP:  cpu time     20.4088: real time     20.5950

 eigenvalue-minimisations  :  3448
 total energy-change (2. order) :-0.1295152E-02  (-0.1013144E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9727630 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.870077     -2.923973 electrons x Angstroem
 Tr[quadrupol]     -5133.908208

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259328 eV
 added-field ion interaction         41.741072 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44495E-01    rms(broyden)= 0.44495E-01
  rms(prec ) = 0.53066E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7746
  3.6837  3.6837  0.9339  0.9339  1.1255  1.1255  1.0585  1.0585  0.7128  0.7128
  0.4517  0.4517  0.5392  0.5392  0.4755  0.4755  0.3508  0.3508  0.2075  0.0526
  0.0526  0.1024  0.3879  0.2751  0.2183  0.1812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.52241529
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223069.78013807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.46428007
  PAW double counting   =     21562.98771131   -21612.60935179
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3049.31457036
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.20838245 eV

  energy without entropy =     -470.20838245  energy(sigma->0) =     -470.20838245


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




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


    POTLOK:  cpu time      0.3407: real time      0.3432
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time     18.3345: real time     18.5036
 BZINTS: Fermi energy:   -5.079373;  240.000000 electrons
         Band energy:-0.304939E+04;  BLOECHL correction:   -0.001242
       DOS:  cpu time      0.0220: real time      0.0222
    CHARGE:  cpu time      0.8246: real time      0.8390
    MIXING:  cpu time      0.0216: real time      0.0217
    --------------------------------------------
      LOOP:  cpu time     19.5459: real time     19.7321

 eigenvalue-minimisations  :  3248
 total energy-change (2. order) : 0.5894600E-04  (-0.8051999E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9728611 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.870045     -2.923863 electrons x Angstroem
 Tr[quadrupol]     -5133.904369

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259308 eV
 added-field ion interaction         41.739506 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44209E-01    rms(broyden)= 0.44209E-01
  rms(prec ) = 0.52862E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8118
  3.8937  3.8937  1.2994  1.2994  0.9331  0.9331  0.9535  0.9535  0.7211  0.7211
  0.7052  0.7052  0.4517  0.4517  0.5378  0.5378  0.5106  0.3508  0.3508  0.0526
  0.0526  0.1024  0.4484  0.3862  0.2751  0.2183  0.1812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.52086810
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223069.70286979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.46380057
  PAW double counting   =     21562.96894893   -21612.59054835
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3049.38979406
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.20832350 eV

  energy without entropy =     -470.20832350  energy(sigma->0) =     -470.20832350


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




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


    POTLOK:  cpu time      0.3469: real time      0.3496
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     17.2015: real time     17.3687
 BZINTS: Fermi energy:   -5.079979;  240.000000 electrons
         Band energy:-0.304975E+04;  BLOECHL correction:   -0.001192
       DOS:  cpu time      0.0222: real time      0.0223
    CHARGE:  cpu time      0.8217: real time      0.8290
    MIXING:  cpu time      0.0218: real time      0.0220
    --------------------------------------------
      LOOP:  cpu time     18.4175: real time     18.5950

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) : 0.3995952E-03  (-0.1013501E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9728471 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869991     -2.923682 electrons x Angstroem
 Tr[quadrupol]     -5133.886494

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259276 eV
 added-field ion interaction         41.736913 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43385E-01    rms(broyden)= 0.43385E-01
  rms(prec ) = 0.52031E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8469
  3.6851  3.6851  1.8009  1.8009  0.9337  0.9337  1.0284  1.0284  0.9472  0.9472
  0.6728  0.6728  0.4517  0.4517  0.5897  0.5897  0.5562  0.5562  0.3508  0.3508
  0.0526  0.0526  0.1024  0.4204  0.3781  0.2751  0.2183  0.1812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.51830765
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223069.34276613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.46244867
  PAW double counting   =     21562.87333836   -21612.49474027
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3049.74578329
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.20792391 eV

  energy without entropy =     -470.20792391  energy(sigma->0) =     -470.20792391


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




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


    POTLOK:  cpu time      0.3418: real time      0.3450
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     18.5323: real time     18.7110
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -5.082411;  240.075907 electrons
         Band energy:-0.305076E+04;  BLOECHL correction:   -0.000927
       DOS:  cpu time      0.0175: real time      0.0176
    CHARGE:  cpu time      0.8369: real time      0.8444
    MIXING:  cpu time      0.0229: real time      0.0230
    --------------------------------------------
      LOOP:  cpu time     19.7548: real time     19.9444

 eigenvalue-minimisations  :  3336
 total energy-change (2. order) : 0.1191568E-02  (-0.3221666E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9721670 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.870042     -2.923855 electrons x Angstroem
 Tr[quadrupol]     -5133.856217

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259307 eV
 added-field ion interaction         41.739382 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39555E-01    rms(broyden)= 0.39555E-01
  rms(prec ) = 0.46936E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8486
  3.8696  3.8696  1.9017  1.9017  0.9337  0.9337  1.0294  1.0294  0.9522  0.9522
  0.6743  0.6743  0.4517  0.4517  0.5755  0.5755  0.5051  0.5051  0.3508  0.3508
  0.0526  0.0526  0.1024  0.4529  0.4237  0.2751  0.2183  0.3632  0.1812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.52074545
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223068.71804253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.46030963
  PAW double counting   =     21562.65763186   -21612.27851378
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3050.37013407
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.20673234 eV

  energy without entropy =     -470.20673234  energy(sigma->0) =     -470.20673234


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




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


    POTLOK:  cpu time      0.3391: real time      0.3414
    SETDIJ:  cpu time      0.0046: real time      0.0047
     EDDAV:  cpu time     19.2760: real time     19.4687
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -5.084377;  240.059313 electrons
         Band energy:-0.305087E+04;  BLOECHL correction:   -0.000988
       DOS:  cpu time      0.0180: real time      0.0181
    CHARGE:  cpu time      0.8372: real time      0.8445
    MIXING:  cpu time      0.0218: real time      0.0222
    --------------------------------------------
      LOOP:  cpu time     20.4968: real time     20.6995

 eigenvalue-minimisations  :  3480
 total energy-change (2. order) : 0.2417493E-03  (-0.1660652E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9731247 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.870055     -2.923899 electrons x Angstroem
 Tr[quadrupol]     -5133.846724

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259314 eV
 added-field ion interaction         41.740014 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37759E-01    rms(broyden)= 0.37759E-01
  rms(prec ) = 0.45608E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8305
  3.8516  3.8516  1.8562  1.8562  0.9337  0.9337  1.0228  1.0228  0.9402  0.9402
  0.6699  0.6699  0.5564  0.5564  0.5359  0.5359  0.4527  0.4527  0.4490  0.4490
  0.3508  0.3508  0.0526  0.0526  0.1024  0.4184  0.3761  0.2751  0.2183  0.1812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.52137040
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223068.51792675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.45935272
  PAW double counting   =     21562.60637825   -21612.22699949
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3050.56993681
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.20649059 eV

  energy without entropy =     -470.20649059  energy(sigma->0) =     -470.20649059


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




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


    POTLOK:  cpu time      0.3468: real time      0.3492
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     16.9720: real time     17.1268
 BZINTS: Fermi energy:   -5.081665;  240.000000 electrons
         Band energy:-0.305027E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0119: real time      0.0120
    CHARGE:  cpu time      0.8263: real time      0.8337
    MIXING:  cpu time      0.0229: real time      0.0232
    --------------------------------------------
      LOOP:  cpu time     18.1852: real time     18.3501

 eigenvalue-minimisations  :  2920
 total energy-change (2. order) : 0.6534488E-03  (-0.1090694E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9713625 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.870183     -2.924327 electrons x Angstroem
 Tr[quadrupol]     -5133.860480

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259390 eV
 added-field ion interaction         41.746117 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40402E-01    rms(broyden)= 0.40402E-01
  rms(prec ) = 0.47178E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8452
  4.0293  4.0293  1.9304  1.9304  0.9338  0.9338  1.0302  1.0302  0.9303  0.9303
  0.5937  0.5937  0.6553  0.6553  0.4517  0.4517  0.5759  0.5759  0.5282  0.5282
  0.0526  0.0526  0.3508  0.3508  0.1024  0.5048  0.4213  0.2183  0.2751  0.3727
  0.1812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.52739771
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223068.82519465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.46239705
  PAW double counting   =     21562.84160658   -21612.46246905
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3050.27084586
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.20583714 eV

  energy without entropy =     -470.20583714  energy(sigma->0) =     -470.20583714


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




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


    POTLOK:  cpu time      0.3389: real time      0.3417
    SETDIJ:  cpu time      0.0048: real time      0.0049
     EDDAV:  cpu time     17.4616: real time     17.6290
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -5.083172;  239.998200 electrons
         Band energy:-0.305051E+04;  BLOECHL correction:   -0.000029
       DOS:  cpu time      0.0172: real time      0.0173
    CHARGE:  cpu time      0.8185: real time      0.8329
    MIXING:  cpu time      0.0238: real time      0.0240
    --------------------------------------------
      LOOP:  cpu time     18.6649: real time     18.8498

 eigenvalue-minimisations  :  2744
 total energy-change (2. order) : 0.1914303E-03  (-0.6688422E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9717304 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.870201     -2.924388 electrons x Angstroem
 Tr[quadrupol]     -5133.847273

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259401 eV
 added-field ion interaction         41.746999 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39967E-01    rms(broyden)= 0.39967E-01
  rms(prec ) = 0.47098E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8809
  3.6585  3.6585  2.3795  2.3795  1.2272  1.2272  0.9337  0.9337  1.0225  1.0225
  0.7915  0.7915  0.7287  0.7287  0.6356  0.6356  0.4517  0.4517  0.5410  0.5410
  0.5378  0.5378  0.0526  0.0526  0.3508  0.3508  0.1024  0.4170  0.2183  0.2751
  0.3724  0.1812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.52826829
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223068.57439245
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.46202857
  PAW double counting   =     21562.85324843   -21612.47394969
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3050.52211995
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.20564571 eV

  energy without entropy =     -470.20564571  energy(sigma->0) =     -470.20564571


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




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


    POTLOK:  cpu time      0.3385: real time      0.3408
    SETDIJ:  cpu time      0.0051: real time      0.0051
     EDDAV:  cpu time     18.4674: real time     18.6388
 BZINTS: Fermi energy:   -5.086365;  240.000000 electrons
         Band energy:-0.305089E+04;  BLOECHL correction:   -0.002664
       DOS:  cpu time      0.0243: real time      0.0245
    CHARGE:  cpu time      0.8382: real time      0.8457
    MIXING:  cpu time      0.0233: real time      0.0234
    --------------------------------------------
      LOOP:  cpu time     19.6968: real time     19.8784

 eigenvalue-minimisations  :  3304
 total energy-change (2. order) :-0.2241063E-02  (-0.2289408E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9682623 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.870419     -2.925121 electrons x Angstroem
 Tr[quadrupol]     -5133.828790

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259531 eV
 added-field ion interaction         41.757463 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38303E-01    rms(broyden)= 0.38301E-01
  rms(prec ) = 0.41054E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8790
  3.9944  3.9944  2.3518  2.3518  1.2909  1.2909  0.9338  0.9338  1.0259  1.0259
  0.8030  0.8030  0.7233  0.7233  0.6010  0.6010  0.4517  0.4517  0.5526  0.5526
  0.5394  0.5394  0.3508  0.3508  0.0526  0.0526  0.1024  0.4176  0.2183  0.2751
  0.3729  0.1812  0.0985

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.53860255
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223068.21648711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.46219129
  PAW double counting   =     21562.96497021   -21612.58539142
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3050.89304338
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.20788678 eV

  energy without entropy =     -470.20788678  energy(sigma->0) =     -470.20788678


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




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


    POTLOK:  cpu time      0.3411: real time      0.3436
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     17.8756: real time     18.0584
 BZINTS: Fermi energy:   -5.086698;  240.000000 electrons
         Band energy:-0.305096E+04;  BLOECHL correction:   -0.002368
       DOS:  cpu time      0.0253: real time      0.0254
    CHARGE:  cpu time      0.8313: real time      0.8390
    MIXING:  cpu time      0.0251: real time      0.0254
    --------------------------------------------
      LOOP:  cpu time     19.1037: real time     19.2973

 eigenvalue-minimisations  :  3160
 total energy-change (2. order) : 0.4159279E-03  (-0.6644056E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9699846 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.870400     -2.925058 electrons x Angstroem
 Tr[quadrupol]     -5133.823270

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259520 eV
 added-field ion interaction         41.756565 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18167E-01    rms(broyden)= 0.18167E-01
  rms(prec ) = 0.18802E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8964
  3.9960  3.9960  2.6450  2.6450  1.3584  1.3584  0.9338  0.9338  1.0337  1.0337
  0.9002  0.9002  0.6517  0.6517  0.6798  0.6798  0.5612  0.5436  0.5436  0.4517
  0.4517  0.0526  0.0526  0.1024  0.3508  0.3508  0.4225  0.4225  0.4205  0.3749
  0.2751  0.2183  0.1812  0.3055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.53771491
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223068.15195166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.46336238
  PAW double counting   =     21563.08175092   -21612.70223610
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3050.95738240
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.20747085 eV

  energy without entropy =     -470.20747085  energy(sigma->0) =     -470.20747085


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




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


    POTLOK:  cpu time      0.3389: real time      0.3412
    SETDIJ:  cpu time      0.0045: real time      0.0046
     EDDAV:  cpu time     18.5827: real time     18.7545
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -5.085865;  239.933115 electrons
         Band energy:-0.305047E+04;  BLOECHL correction:   -0.000192
       DOS:  cpu time      0.0179: real time      0.0180
    CHARGE:  cpu time      0.8233: real time      0.8304
    MIXING:  cpu time      0.0243: real time      0.0248
    --------------------------------------------
      LOOP:  cpu time     19.7916: real time     19.9734

 eigenvalue-minimisations  :  3336
 total energy-change (2. order) : 0.2099086E-02  (-0.4935197E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9702725 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.870569     -2.925624 electrons x Angstroem
 Tr[quadrupol]     -5133.828120

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259621 eV
 added-field ion interaction         41.764641 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24070E-01    rms(broyden)= 0.24069E-01
  rms(prec ) = 0.28070E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9030
  4.1388  4.1388  2.7234  2.7234  1.3653  1.3653  0.9338  0.9338  1.0338  1.0338
  0.8947  0.8947  0.6876  0.6876  0.7278  0.7278  0.5472  0.5472  0.5499  0.5499
  0.4517  0.4517  0.4478  0.4478  0.0526  0.0526  0.3508  0.3508  0.1024  0.4174
  0.3727  0.2751  0.2183  0.1812  0.2263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.54569097
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223068.30564665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.46658589
  PAW double counting   =     21563.35739857   -21612.97786435
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3050.81280727
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.20537176 eV

  energy without entropy =     -470.20537176  energy(sigma->0) =     -470.20537176


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




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


    POTLOK:  cpu time      0.3391: real time      0.3414
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     17.7251: real time     17.8921
 BZINTS: Fermi energy:   -5.086629;  240.000000 electrons
         Band energy:-0.305114E+04;  BLOECHL correction:   -0.003462
       DOS:  cpu time      0.0246: real time      0.0248
    CHARGE:  cpu time      0.8165: real time      0.8245
    MIXING:  cpu time      0.0236: real time      0.0240
    --------------------------------------------
      LOOP:  cpu time     18.9336: real time     19.1115

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) :-0.3260102E-02  (-0.1634891E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9652715 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.870619     -2.925795 electrons x Angstroem
 Tr[quadrupol]     -5133.811097

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259651 eV
 added-field ion interaction         41.767075 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27795E-01    rms(broyden)= 0.27795E-01
  rms(prec ) = 0.32556E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9071
  4.2152  4.2152  2.7728  2.7728  1.4974  1.4974  0.9338  0.9338  1.0350  1.0350
  0.9938  0.9938  0.7021  0.7021  0.7282  0.7282  0.5918  0.5918  0.5613  0.5613
  0.4517  0.4517  0.4659  0.4659  0.3508  0.3508  0.0526  0.0526  0.1024  0.4179
  0.3730  0.2751  0.2183  0.1812  0.1493  0.2349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.54809466
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223067.98006005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.46588865
  PAW double counting   =     21563.31900062   -21612.93915586
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3051.14367097
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.20863186 eV

  energy without entropy =     -470.20863186  energy(sigma->0) =     -470.20863186


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




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


    POTLOK:  cpu time      0.3388: real time      0.3414
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     17.8073: real time     17.9813
 BZINTS: Fermi energy:   -5.087240;  240.000000 electrons
         Band energy:-0.305130E+04;  BLOECHL correction:   -0.004765
       DOS:  cpu time      0.0255: real time      0.0256
    CHARGE:  cpu time      0.8317: real time      0.8387
    MIXING:  cpu time      0.0253: real time      0.0255
    --------------------------------------------
      LOOP:  cpu time     19.0333: real time     19.2172

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.1579707E-02  (-0.7222224E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9618576 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.870677     -2.925990 electrons x Angstroem
 Tr[quadrupol]     -5133.803635

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259685 eV
 added-field ion interaction         41.769858 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66265E-01    rms(broyden)= 0.66265E-01
  rms(prec ) = 0.78717E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8991
  4.3780  4.3780  2.6621  2.6621  1.5585  1.5585  0.9338  0.9338  1.0362  1.0362
  1.0011  1.0011  0.6999  0.6999  0.7502  0.7502  0.5966  0.5966  0.5668  0.5668
  0.4517  0.4517  0.4756  0.4756  0.3508  0.3508  0.0526  0.0526  0.1024  0.4182
  0.3731  0.2751  0.2183  0.1812  0.2170  0.2170  0.2361

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.55084273
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223067.83269362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.46530632
  PAW double counting   =     21563.27781176   -21612.89772527
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3051.29502457
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.21021157 eV

  energy without entropy =     -470.21021157  energy(sigma->0) =     -470.21021157


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




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


    POTLOK:  cpu time      0.3382: real time      0.3408
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     15.9276: real time     16.0748
 BZINTS: Fermi energy:   -5.087372;  240.000000 electrons
         Band energy:-0.305135E+04;  BLOECHL correction:   -0.004376
       DOS:  cpu time      0.0246: real time      0.0248
    CHARGE:  cpu time      0.8335: real time      0.8409
    MIXING:  cpu time      0.0246: real time      0.0248
    --------------------------------------------
      LOOP:  cpu time     17.1536: real time     17.3111

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.5373297E-03  (-0.1963428E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9637133 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.870644     -2.925877 electrons x Angstroem
 Tr[quadrupol]     -5133.799816

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259665 eV
 added-field ion interaction         41.768253 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50456E-01    rms(broyden)= 0.50456E-01
  rms(prec ) = 0.59775E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9031
  4.1664  4.1664  2.8116  2.8116  1.7375  1.7375  0.9338  0.9338  1.0362  1.0362
  1.0290  1.0290  0.8452  0.7101  0.7101  0.7221  0.5683  0.5683  0.5621  0.5621
  0.5250  0.5250  0.4517  0.4517  0.0526  0.0526  0.1024  0.3508  0.3508  0.3893
  0.3893  0.4175  0.3727  0.2183  0.2751  0.1812  0.3050  0.2283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.54925794
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223067.77964509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.46532752
  PAW double counting   =     21563.28957478   -21612.90958855
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3051.34587193
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.20967424 eV

  energy without entropy =     -470.20967424  energy(sigma->0) =     -470.20967424


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




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


    POTLOK:  cpu time      0.3352: real time      0.3374
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     16.7790: real time     16.9345
 BZINTS: Fermi energy:   -5.087828;  240.000000 electrons
         Band energy:-0.305151E+04;  BLOECHL correction:   -0.003841
       DOS:  cpu time      0.0204: real time      0.0205
    CHARGE:  cpu time      0.8202: real time      0.8280
    MIXING:  cpu time      0.0259: real time      0.0261
    --------------------------------------------
      LOOP:  cpu time     17.9867: real time     18.1525

 eigenvalue-minimisations  :  2888
 total energy-change (2. order) : 0.6584481E-03  (-0.5206428E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9669016 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.870599     -2.925727 electrons x Angstroem
 Tr[quadrupol]     -5133.790679

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259639 eV
 added-field ion interaction         41.766102 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30859E-01    rms(broyden)= 0.30859E-01
  rms(prec ) = 0.35493E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8881
  3.8767  3.8767  2.8198  2.8198  1.8131  1.8131  0.9338  0.9338  1.0354  1.0354
  1.0618  1.0077  1.0077  0.7160  0.7160  0.6250  0.6250  0.6404  0.5640  0.5640
  0.5560  0.5560  0.4517  0.4517  0.4463  0.4463  0.0526  0.0526  0.1024  0.3508
  0.3508  0.4182  0.3731  0.2751  0.2183  0.1812  0.3163  0.3163  0.2333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.54713397
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223067.61482288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.46456274
  PAW double counting   =     21563.23634778   -21612.85618797
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3051.50732054
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.20901579 eV

  energy without entropy =     -470.20901579  energy(sigma->0) =     -470.20901579


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




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


    POTLOK:  cpu time      0.3414: real time      0.3437
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     17.3723: real time     17.5375
 BZINTS: Fermi energy:   -5.088011;  240.000000 electrons
         Band energy:-0.305152E+04;  BLOECHL correction:   -0.002393
       DOS:  cpu time      0.0250: real time      0.0252
    CHARGE:  cpu time      0.8232: real time      0.8305
    MIXING:  cpu time      0.0257: real time      0.0259
    --------------------------------------------
      LOOP:  cpu time     18.5913: real time     18.7665

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) : 0.1532066E-02  (-0.8444820E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9705657 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.870547     -2.925550 electrons x Angstroem
 Tr[quadrupol]     -5133.788439

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259607 eV
 added-field ion interaction         41.763581 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.59632E-02    rms(broyden)= 0.59608E-02
  rms(prec ) = 0.71321E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9084
  4.2903  4.2903  2.7571  2.7571  1.8748  1.8748  0.9338  0.9338  1.0331  1.0331
  1.0101  1.0101  0.9817  0.8213  0.8213  0.7031  0.7031  0.0526  0.0526  0.4517
  0.4517  0.6328  0.5671  0.5671  0.5519  0.5519  0.4854  0.4854  0.1024  0.3508
  0.3508  0.4154  0.4154  0.3737  0.2751  0.2183  0.1812  0.3700  0.3700  0.2324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.54464399
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223067.59893323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.46484930
  PAW double counting   =     21563.22633151   -21612.84623552
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3051.51941088
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.20748373 eV

  energy without entropy =     -470.20748373  energy(sigma->0) =     -470.20748373


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




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


    POTLOK:  cpu time      0.3394: real time      0.3416
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     16.2867: real time     16.4382
 BZINTS: Fermi energy:   -5.087829;  240.000000 electrons
         Band energy:-0.305147E+04;  BLOECHL correction:   -0.002136
       DOS:  cpu time      0.0245: real time      0.0252
    CHARGE:  cpu time      0.8217: real time      0.8287
    MIXING:  cpu time      0.0255: real time      0.0257
    --------------------------------------------
      LOOP:  cpu time     17.5027: real time     17.6643

 eigenvalue-minimisations  :  2776
 total energy-change (2. order) : 0.2419712E-03  (-0.6454109E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9707134 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.870591     -2.925700 electrons x Angstroem
 Tr[quadrupol]     -5133.790161

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259634 eV
 added-field ion interaction         41.765720 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.78837E-02    rms(broyden)= 0.78835E-02
  rms(prec ) = 0.10205E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9618
  4.7878  4.7878  3.0546  3.0546  1.9209  1.9209  0.9338  0.9338  1.2592  1.2592
  1.0339  1.0339  0.9754  0.9078  0.9078  0.6906  0.6906  0.6104  0.6104  0.4517
  0.4517  0.0526  0.0526  0.5886  0.5886  0.5764  0.5450  0.5450  0.1024  0.4614
  0.4614  0.3508  0.3508  0.4188  0.2183  0.2751  0.3733  0.1812  0.3901  0.3901
  0.2326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.54675703
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223067.65034366
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.46514912
  PAW double counting   =     21563.24509254   -21612.86516900
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3051.46999888
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.20724176 eV

  energy without entropy =     -470.20724176  energy(sigma->0) =     -470.20724176


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




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


    POTLOK:  cpu time      0.3406: real time      0.3432
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     16.6755: real time     16.8407
 BZINTS: Fermi energy:   -5.087891;  240.000000 electrons
         Band energy:-0.305153E+04;  BLOECHL correction:   -0.003351
       DOS:  cpu time      0.0256: real time      0.0258
    CHARGE:  cpu time      0.8290: real time      0.8360
    MIXING:  cpu time      0.0272: real time      0.0274
    --------------------------------------------
      LOOP:  cpu time     17.9011: real time     18.0764

 eigenvalue-minimisations  :  2888
 total energy-change (2. order) :-0.1260513E-02  (-0.1069389E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9665438 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.870702     -2.926074 electrons x Angstroem
 Tr[quadrupol]     -5133.785911

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259700 eV
 added-field ion interaction         41.771058 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18472E-01    rms(broyden)= 0.18472E-01
  rms(prec ) = 0.21970E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9676
  4.6822  4.6822  3.2577  3.2577  2.0613  2.0613  0.9338  0.9338  1.2631  1.2631
  1.3368  1.0342  1.0342  0.8640  0.8640  0.6326  0.6326  0.6735  0.6735  0.0526
  0.0526  0.4517  0.4517  0.1024  0.5611  0.5611  0.5669  0.5669  0.4626  0.4626
  0.5502  0.3508  0.3508  0.4908  0.4192  0.3734  0.2751  0.2183  0.1812  0.3819
  0.3819  0.2325

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.55202825
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223067.59933125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.46567131
  PAW double counting   =     21563.29533741   -21612.91550423
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3051.52797485
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.20850227 eV

  energy without entropy =     -470.20850227  energy(sigma->0) =     -470.20850227


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




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


    POTLOK:  cpu time      0.3362: real time      0.3397
    SETDIJ:  cpu time      0.0023: real time      0.0023
     EDDAV:  cpu time     16.0454: real time     16.2036
 BZINTS: Fermi energy:   -5.088297;  240.000000 electrons
         Band energy:-0.305166E+04;  BLOECHL correction:   -0.003580
       DOS:  cpu time      0.0245: real time      0.0246
    CHARGE:  cpu time      0.8296: real time      0.8377
    MIXING:  cpu time      0.0265: real time      0.0267
    --------------------------------------------
      LOOP:  cpu time     17.2644: real time     17.4346

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.2586970E-03  (-0.4953352E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9662022 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.870708     -2.926093 electrons x Angstroem
 Tr[quadrupol]     -5133.778074

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259704 eV
 added-field ion interaction         41.771337 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23804E-01    rms(broyden)= 0.23804E-01
  rms(prec ) = 0.28334E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9830
  4.4480  4.4480  3.5886  3.5886  2.2116  2.2116  1.3187  1.3187  0.9338  0.9338
  1.2928  1.0341  1.0341  0.8776  0.8776  0.7072  0.7072  0.7027  0.7027  0.6554
  0.6554  0.4517  0.4517  0.0526  0.0526  0.5829  0.5829  0.5447  0.5447  0.5478
  0.1024  0.4657  0.4657  0.3508  0.3508  0.4189  0.2183  0.2751  0.3734  0.1812
  0.3878  0.3878  0.2325

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.55230394
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223067.46825958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.46553596
  PAW double counting   =     21563.28093372   -21612.90101555
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3051.65953055
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.20876097 eV

  energy without entropy =     -470.20876097  energy(sigma->0) =     -470.20876097


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




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


    POTLOK:  cpu time      0.3364: real time      0.3386
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time     15.7071: real time     15.8572
 BZINTS: Fermi energy:   -5.089069;  240.000000 electrons
         Band energy:-0.305189E+04;  BLOECHL correction:   -0.003516
       DOS:  cpu time      0.0212: real time      0.0213
    CHARGE:  cpu time      0.8318: real time      0.8393
    MIXING:  cpu time      0.0269: real time      0.0271
    --------------------------------------------
      LOOP:  cpu time     16.9266: real time     17.0867

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) : 0.6921167E-04  (-0.5514259E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9678411 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.870686     -2.926018 electrons x Angstroem
 Tr[quadrupol]     -5133.763689

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259691 eV
 added-field ion interaction         41.770270 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18044E-01    rms(broyden)= 0.18044E-01
  rms(prec ) = 0.20803E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0193
  5.0349  5.0349  3.3186  2.8773  2.8773  2.2340  2.2340  0.9338  0.9338  1.2290
  1.2290  1.0338  1.0338  0.9213  0.9213  0.8064  0.8064  0.7120  0.7120  0.6733
  0.6733  0.4517  0.4517  0.0526  0.0526  0.5971  0.5971  0.5486  0.5486  0.5578
  0.5578  0.1024  0.4642  0.4642  0.3508  0.3508  0.4190  0.3734  0.2751  0.2183
  0.1812  0.3865  0.3865  0.2325

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.55125017
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223067.23278713
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.46494107
  PAW double counting   =     21563.21401806   -21612.83400751
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3051.89337750
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.20869176 eV

  energy without entropy =     -470.20869176  energy(sigma->0) =     -470.20869176


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




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


    POTLOK:  cpu time      0.3387: real time      0.3410
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     17.4121: real time     17.5821
 BZINTS: Fermi energy:   -5.089198;  240.000000 electrons
         Band energy:-0.305196E+04;  BLOECHL correction:   -0.002169
       DOS:  cpu time      0.0251: real time      0.0252
    CHARGE:  cpu time      0.8207: real time      0.8279
    MIXING:  cpu time      0.0287: real time      0.0292
    --------------------------------------------
      LOOP:  cpu time     18.6286: real time     18.8087

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) : 0.1348238E-02  (-0.7345256E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9698933 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.870696     -2.926053 electrons x Angstroem
 Tr[quadrupol]     -5133.756981

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259697 eV
 added-field ion interaction         41.770768 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.83204E-02    rms(broyden)= 0.83193E-02
  rms(prec ) = 0.10069E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9517
  4.0690  4.0690  3.2456  1.8749  1.6197  1.6197  1.3277  1.3277  1.4186  1.4186
  0.8110  0.8110  1.3642  0.8600  0.8600  0.8419  0.8419  0.6666  0.6666  0.7624
  0.7624  0.7094  0.7094  0.3473  0.3473  0.1193  0.1193  0.0211  0.0211  0.6440
  0.5371  0.5371  0.4112  0.4112  0.4967  0.2570  0.2570  0.1923  0.3746  0.3158

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.55174181
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223067.16576481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.46539954
  PAW double counting   =     21563.21356036   -21612.83366666
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3051.95988485
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.20734352 eV

  energy without entropy =     -470.20734352  energy(sigma->0) =     -470.20734352


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




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


    POTLOK:  cpu time      0.3315: real time      0.3340
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time     17.7105: real time     17.8769
 BZINTS: Fermi energy:   -5.090367;  240.000000 electrons
         Band energy:-0.305248E+04;  BLOECHL correction:   -0.003215
       DOS:  cpu time      0.0247: real time      0.0249
    CHARGE:  cpu time      0.8226: real time      0.8302
    MIXING:  cpu time      0.0255: real time      0.0257
    --------------------------------------------
      LOOP:  cpu time     18.9204: real time     19.0973

 eigenvalue-minimisations  :  3112
 total energy-change (2. order) :-0.1060546E-02  ( 0.6102566E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9671281 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.870687     -2.926023 electrons x Angstroem
 Tr[quadrupol]     -5133.729343

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259691 eV
 added-field ion interaction         41.770334 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16123E-01    rms(broyden)= 0.16123E-01
  rms(prec ) = 0.18719E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9595
  4.2326  4.2326  3.8954  2.1077  1.6245  1.6245  1.3349  1.3349  1.4113  1.4113
  1.4024  0.8199  0.8199  0.8712  0.8712  0.8458  0.8458  0.7382  0.7382  0.7275
  0.7275  0.6510  0.6510  0.6444  0.3281  0.3281  0.5323  0.5323  0.4399  0.4399
  0.4894  0.0375  0.0221  0.0730  0.0730  0.0667  0.2706  0.2706  0.1816  0.3734
  0.3174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.55131273
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223066.64544107
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.46361097
  PAW double counting   =     21563.14049218   -21612.76011216
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3052.47953779
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.20840406 eV

  energy without entropy =     -470.20840406  energy(sigma->0) =     -470.20840406


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




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


    POTLOK:  cpu time      0.3375: real time      0.3401
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time     16.1642: real time     16.3203
 BZINTS: Fermi energy:   -5.090126;  240.000000 electrons
         Band energy:-0.305239E+04;  BLOECHL correction:   -0.003203
       DOS:  cpu time      0.0243: real time      0.0244
    CHARGE:  cpu time      0.8276: real time      0.8348
    MIXING:  cpu time      0.0271: real time      0.0273
    --------------------------------------------
      LOOP:  cpu time     17.3833: real time     17.5495

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.8674251E-05  ( 0.8931837E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9663557 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.870714     -2.926113 electrons x Angstroem
 Tr[quadrupol]     -5133.733818

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259707 eV
 added-field ion interaction         41.771622 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16244E-01    rms(broyden)= 0.16244E-01
  rms(prec ) = 0.19533E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9493
  4.3017  4.3017  3.8152  2.1784  1.6426  1.6426  1.4398  1.4398  1.3024  1.3024
  1.4035  0.8115  0.8115  0.8786  0.8786  0.8620  0.8620  0.6681  0.6681  0.7388
  0.7388  0.7105  0.7105  0.6432  0.5603  0.5603  0.0690  0.4100  0.4100  0.2793
  0.2793  0.0199  0.0339  0.4955  0.1046  0.1996  0.1996  0.3911  0.3911  0.2986
  0.2534  0.1635

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.55258563
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223066.73661255
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.46407374
  PAW double counting   =     21563.16955942   -21612.78928750
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3052.38998521
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.20839539 eV

  energy without entropy =     -470.20839539  energy(sigma->0) =     -470.20839539


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




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


    POTLOK:  cpu time      0.3362: real time      0.3390
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     14.7766: real time     14.9119
 BZINTS: Fermi energy:   -5.090467;  240.000000 electrons
         Band energy:-0.305247E+04;  BLOECHL correction:   -0.002865
       DOS:  cpu time      0.0247: real time      0.0248
    CHARGE:  cpu time      0.8289: real time      0.8423
    MIXING:  cpu time      0.0264: real time      0.0269
    --------------------------------------------
      LOOP:  cpu time     15.9962: real time     16.1484

 eigenvalue-minimisations  :  2384
 total energy-change (2. order) : 0.3467781E-03  (-0.2445427E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9683800 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.870677     -2.925989 electrons x Angstroem
 Tr[quadrupol]     -5133.727960

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259685 eV
 added-field ion interaction         41.769852 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76875E-02    rms(broyden)= 0.76874E-02
  rms(prec ) = 0.85395E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9836
  4.4901  4.4901  3.6918  2.4422  1.9260  1.9260  1.5536  1.5536  1.2691  1.2691
  1.4451  0.8158  0.8158  0.9572  0.9572  0.7018  0.7018  0.8509  0.8509  0.0942
  0.7401  0.7401  0.6673  0.6673  0.6865  0.6865  0.6446  0.3070  0.3070  0.4287
  0.4287  0.5104  0.5104  0.0166  0.0276  0.1232  0.1232  0.1883  0.2772  0.2772
  0.4580  0.3816  0.2935

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.55083697
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223066.65529169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.46400863
  PAW double counting   =     21563.21505751   -21612.83488055
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3052.46905056
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.20804861 eV

  energy without entropy =     -470.20804861  energy(sigma->0) =     -470.20804861


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




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


    POTLOK:  cpu time      0.3388: real time      0.3409
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time     17.8031: real time     17.9816
 BZINTS: Fermi energy:   -5.090788;  240.000000 electrons
         Band energy:-0.305256E+04;  BLOECHL correction:   -0.002789
       DOS:  cpu time      0.0254: real time      0.0255
    CHARGE:  cpu time      0.8226: real time      0.8302
    MIXING:  cpu time      0.0269: real time      0.0271
    --------------------------------------------
      LOOP:  cpu time     19.0195: real time     19.2081

 eigenvalue-minimisations  :  2872
 total energy-change (2. order) : 0.6681174E-04  (-0.6359461E-07)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9687572 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.870652     -2.925903 electrons x Angstroem
 Tr[quadrupol]     -5133.721195

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259670 eV
 added-field ion interaction         41.768623 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.59920E-02    rms(broyden)= 0.59919E-02
  rms(prec ) = 0.64979E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9795
  4.3914  4.3914  3.4881  2.5047  2.1170  2.1170  1.5338  1.5338  1.3639  1.2153
  1.2153  1.1181  1.1181  0.7504  0.7504  0.8849  0.8849  0.6738  0.6738  0.7149
  0.7149  0.7471  0.7471  0.3766  0.3766  0.0843  0.6054  0.6054  0.6143  0.6143
  0.6292  0.4322  0.4322  0.0149  0.0656  0.0656  0.1155  0.2502  0.2502  0.1940
  0.5591  0.4551  0.3757  0.3318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.54962344
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223066.56712490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.46408328
  PAW double counting   =     21563.31492398   -21612.93490684
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3052.55585185
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.20798180 eV

  energy without entropy =     -470.20798180  energy(sigma->0) =     -470.20798180


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




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


    POTLOK:  cpu time      0.3362: real time      0.3383
    SETDIJ:  cpu time      0.0029: real time      0.0030
     EDDAV:  cpu time     15.8887: real time     16.0343
 BZINTS: Fermi energy:   -5.091068;  240.000000 electrons
         Band energy:-0.305269E+04;  BLOECHL correction:   -0.003347
       DOS:  cpu time      0.0255: real time      0.0257
    CHARGE:  cpu time      0.8197: real time      0.8273
    MIXING:  cpu time      0.0282: real time      0.0284
    --------------------------------------------
      LOOP:  cpu time     17.1013: real time     17.2570

 eigenvalue-minimisations  :  2632
 total energy-change (2. order) :-0.5922050E-03  ( 0.5058353E-07)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9663734 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.870642     -2.925872 electrons x Angstroem
 Tr[quadrupol]     -5133.712226

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259664 eV
 added-field ion interaction         41.768174 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18737E-01    rms(broyden)= 0.18737E-01
  rms(prec ) = 0.22658E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0196
  4.4421  4.4421  3.6531  2.2543  1.9454  1.9454  1.5057  1.5057  1.1418  1.1418
  1.1053  1.1053  0.9292  0.9292  1.1020  1.1020  0.9309  0.7232  0.7232  0.7504
  0.7504  0.7947  0.5578  0.5578  0.0777  0.0093  0.0290  0.0290  0.2209  0.2209
  0.1146  0.5094  0.5094  0.6165  0.5806  0.5806  0.2522  0.2847  0.3066  0.4043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.54918038
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223066.43233876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.46395221
  PAW double counting   =     21563.40330373   -21613.02341140
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3052.69053125
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.20857400 eV

  energy without entropy =     -470.20857400  energy(sigma->0) =     -470.20857400


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




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


    POTLOK:  cpu time      0.3366: real time      0.3388
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     13.8203: real time     13.9561
 BZINTS: Fermi energy:   -5.091215;  240.000000 electrons
         Band energy:-0.305278E+04;  BLOECHL correction:   -0.003245
       DOS:  cpu time      0.0253: real time      0.0255
    CHARGE:  cpu time      0.8227: real time      0.8299
    MIXING:  cpu time      0.0258: real time      0.0260
    --------------------------------------------
      LOOP:  cpu time     15.0347: real time     15.1803

 eigenvalue-minimisations  :  2224
 total energy-change (2. order) : 0.1081628E-03  (-0.1297036E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9663091 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.870611     -2.925766 electrons x Angstroem
 Tr[quadrupol]     -5133.705977

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259646 eV
 added-field ion interaction         41.766668 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17483E-01    rms(broyden)= 0.17483E-01
  rms(prec ) = 0.21228E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0192
  4.4031  4.4031  3.8088  2.1682  2.1682  2.2787  1.1705  1.1705  1.3169  1.3169
  1.4764  1.4764  1.0956  1.0956  0.6014  0.6014  0.8144  0.8144  0.8524  0.8524
  0.7308  0.7308  0.7515  0.7515  0.0840  0.4144  0.4144  0.0159  0.0249  0.1477
  0.1477  0.0595  0.1050  0.2251  0.3452  0.3452  0.6469  0.5627  0.5627  0.3929
  0.4413

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.54769288
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223066.34161026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.46395861
  PAW double counting   =     21563.44047055   -21613.06062990
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3052.77961881
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.20846584 eV

  energy without entropy =     -470.20846584  energy(sigma->0) =     -470.20846584


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




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


    POTLOK:  cpu time      0.3366: real time      0.3390
    SETDIJ:  cpu time      0.0028: real time      0.0029
     EDDAV:  cpu time     14.2983: real time     14.4359
 BZINTS: Fermi energy:   -5.091615;  240.000000 electrons
         Band energy:-0.305293E+04;  BLOECHL correction:   -0.003272
       DOS:  cpu time      0.0251: real time      0.0252
    CHARGE:  cpu time      0.8265: real time      0.8339
    MIXING:  cpu time      0.0254: real time      0.0259
    --------------------------------------------
      LOOP:  cpu time     15.5149: real time     15.6628

 eigenvalue-minimisations  :  2232
 total energy-change (2. order) :-0.2915680E-04  (-0.2041336E-07)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9667114 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.870563     -2.925605 electrons x Angstroem
 Tr[quadrupol]     -5133.696323

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259617 eV
 added-field ion interaction         41.764360 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17575E-01    rms(broyden)= 0.17575E-01
  rms(prec ) = 0.21111E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0309
  4.1234  4.1234  3.6433  2.4468  2.4468  2.6310  1.2454  1.2454  1.4164  1.4164
  1.4045  1.4045  1.1179  1.1179  0.6362  0.6362  0.8021  0.8021  0.1114  0.9399
  0.8300  0.8300  0.0320  0.0320  0.0155  0.1736  0.1736  0.1088  0.8442  0.7080
  0.7080  0.4255  0.4255  0.2282  0.3476  0.3476  0.5805  0.5805  0.6241  0.6241
  0.4123  0.5371

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.54541392
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223066.18556494
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.46351222
  PAW double counting   =     21563.42681667   -21613.04693777
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3052.93300619
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.20849500 eV

  energy without entropy =     -470.20849500  energy(sigma->0) =     -470.20849500


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




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


    POTLOK:  cpu time      0.3340: real time      0.3365
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     13.9062: real time     14.0375
 BZINTS: Fermi energy:   -5.092025;  240.000000 electrons
         Band energy:-0.305308E+04;  BLOECHL correction:   -0.002606
       DOS:  cpu time      0.0233: real time      0.0234
    CHARGE:  cpu time      0.8303: real time      0.8380
    MIXING:  cpu time      0.0278: real time      0.0280
    --------------------------------------------
      LOOP:  cpu time     15.1263: real time     15.2681

 eigenvalue-minimisations  :  2208
 total energy-change (2. order) : 0.6907203E-03  ( 0.1158230E-07)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9694074 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.870465     -2.925275 electrons x Angstroem
 Tr[quadrupol]     -5133.685543

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259559 eV
 added-field ion interaction         41.759656 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36829E-02    rms(broyden)= 0.36822E-02
  rms(prec ) = 0.38445E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0566
  4.4400  4.4400  4.4212  2.5612  2.2909  2.2909  1.2066  1.2066  1.3561  1.3561
  1.3374  1.3374  0.7432  0.7432  1.1484  1.1484  0.9936  0.9936  0.8797  0.8797
  0.7886  0.7886  0.0628  0.8017  0.8017  0.4060  0.4060  0.6451  0.6451  0.0149
  0.0167  0.0548  0.1242  0.2098  0.2098  0.1594  0.6292  0.6292  0.3460  0.3460
  0.5441  0.5441  0.4843

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.54076773
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223066.03712371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.46319398
  PAW double counting   =     21563.42296805   -21613.04317032
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3053.07571110
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.20780428 eV

  energy without entropy =     -470.20780428  energy(sigma->0) =     -470.20780428


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




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


    POTLOK:  cpu time      0.3374: real time      0.3396
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time     14.8102: real time     14.9525
 BZINTS: Fermi energy:   -5.092137;  240.000000 electrons
         Band energy:-0.305313E+04;  BLOECHL correction:   -0.002427
       DOS:  cpu time      0.0238: real time      0.0240
    CHARGE:  cpu time      0.8233: real time      0.8310
    MIXING:  cpu time      0.0271: real time      0.0273
    --------------------------------------------
      LOOP:  cpu time     16.0249: real time     16.1775

 eigenvalue-minimisations  :  2440
 total energy-change (2. order) : 0.1802318E-03  (-0.1083641E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9697990 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.870427     -2.925146 electrons x Angstroem
 Tr[quadrupol]     -5133.680954

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259536 eV
 added-field ion interaction         41.757821 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37500E-02    rms(broyden)= 0.37498E-02
  rms(prec ) = 0.44226E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0629
  4.4091  4.4091  4.3504  2.5007  2.5007  2.5987  1.5309  1.3852  1.3852  1.2098
  1.2098  1.3417  1.3417  1.1801  0.9899  0.9899  0.6887  0.6887  0.7793  0.7793
  0.0727  0.8293  0.8293  0.2898  0.2898  0.5231  0.5231  0.0124  0.0159  0.0579
  0.0932  0.7914  0.7914  0.6355  0.6355  0.2405  0.2405  0.2801  0.7226  0.4785
  0.4785  0.5591  0.5591  0.5518

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.53895593
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223065.97616465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.46303503
  PAW double counting   =     21563.40531398   -21613.02552871
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3053.13450672
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.20762405 eV

  energy without entropy =     -470.20762405  energy(sigma->0) =     -470.20762405


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




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


    POTLOK:  cpu time      0.3385: real time      0.3409
    SETDIJ:  cpu time      0.0035: real time      0.0036
     EDDAV:  cpu time     14.8169: real time     14.9503
 BZINTS: Fermi energy:   -5.092139;  240.000000 electrons
         Band energy:-0.305318E+04;  BLOECHL correction:   -0.002109
       DOS:  cpu time      0.0244: real time      0.0245
    CHARGE:  cpu time      0.8386: real time      0.8457
    MIXING:  cpu time      0.0268: real time      0.0274
    --------------------------------------------
      LOOP:  cpu time     16.0487: real time     16.1923

 eigenvalue-minimisations  :  2424
 total energy-change (2. order) : 0.3120317E-03  (-0.5145090E-07)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9702207 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.870379     -2.924985 electrons x Angstroem
 Tr[quadrupol]     -5133.675687

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259507 eV
 added-field ion interaction         41.755524 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.87093E-02    rms(broyden)= 0.87092E-02
  rms(prec ) = 0.10592E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0910
  5.9161  3.6798  3.2781  3.2781  2.1996  2.1996  1.5445  1.5445  1.5988  1.5335
  1.2060  1.2060  0.8166  0.8166  0.9186  0.9186  0.1139  0.5214  0.5214  0.9676
  0.8190  0.8190  0.7298  0.7298  0.0091  0.0173  0.0500  0.0661  0.3831  0.3831
  0.2415  0.2415  0.2257  0.7728  0.7308  0.5236  0.5236  0.4865  0.5332  0.5738

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.53668695
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223065.92654986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.46320792
  PAW double counting   =     21563.39765174   -21613.01792224
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3053.18165760
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.20731201 eV

  energy without entropy =     -470.20731201  energy(sigma->0) =     -470.20731201


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




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


    POTLOK:  cpu time      0.3343: real time      0.3363
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time     15.4375: real time     15.5814
 BZINTS: Fermi energy:   -5.092468;  240.000000 electrons
         Band energy:-0.305333E+04;  BLOECHL correction:   -0.002457
       DOS:  cpu time      0.0226: real time      0.0228
    CHARGE:  cpu time      0.8192: real time      0.8269
    MIXING:  cpu time      0.0268: real time      0.0269
    --------------------------------------------
      LOOP:  cpu time     16.6448: real time     16.7986

 eigenvalue-minimisations  :  2568
 total energy-change (2. order) :-0.3360613E-03  (-0.1463251E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9693921 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.870315     -2.924772 electrons x Angstroem
 Tr[quadrupol]     -5133.665254

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259469 eV
 added-field ion interaction         41.752476 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23094E-02    rms(broyden)= 0.23093E-02
  rms(prec ) = 0.27639E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1177
  6.5891  4.2259  3.0153  3.0153  2.1513  2.1513  1.7043  1.7043  1.5231  1.5231
  1.2097  1.2097  0.8451  0.8451  0.9584  0.9584  1.0195  1.0195  1.0167  0.5313
  0.5313  0.0877  0.7216  0.7216  0.8000  0.7514  0.7514  0.0094  0.0173  0.0508
  0.0675  0.3802  0.3802  0.1953  0.2767  0.2767  0.5715  0.5715  0.3713  0.4970
  0.5778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.53367767
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223065.77892045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.46283211
  PAW double counting   =     21563.35412775   -21612.97435853
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3053.32627771
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.20764808 eV

  energy without entropy =     -470.20764808  energy(sigma->0) =     -470.20764808


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




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


    POTLOK:  cpu time      0.3354: real time      0.3379
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     14.0173: real time     14.1493
 BZINTS: Fermi energy:   -5.092771;  240.000000 electrons
         Band energy:-0.305344E+04;  BLOECHL correction:   -0.002392
       DOS:  cpu time      0.0244: real time      0.0245
    CHARGE:  cpu time      0.8372: real time      0.8446
    MIXING:  cpu time      0.0265: real time      0.0267
    --------------------------------------------
      LOOP:  cpu time     15.2461: real time     15.3884

 eigenvalue-minimisations  :  2216
 total energy-change (2. order) : 0.6264888E-04  (-0.8583739E-08)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9696261 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.870240     -2.924519 electrons x Angstroem
 Tr[quadrupol]     -5133.655852

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259424 eV
 added-field ion interaction         41.748866 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40251E-02    rms(broyden)= 0.40251E-02
  rms(prec ) = 0.48687E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1573
  7.4413  4.0285  3.3097  3.3097  2.3200  2.3200  1.7445  1.7445  1.6305  1.6305
  1.1968  1.1968  1.4536  0.8350  0.8350  0.8826  0.8826  0.5169  0.5169  0.9942
  0.9942  0.0825  0.7128  0.7128  0.8329  0.8329  0.0094  0.0150  0.0649  0.0649
  0.3683  0.3683  0.2513  0.2513  0.2330  0.5728  0.5728  0.3524  0.7290  0.7290
  0.4849  0.5816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.53011160
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223065.66126246
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.46267853
  PAW double counting   =     21563.34193568   -21612.96218828
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3053.44013158
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.20758543 eV

  energy without entropy =     -470.20758543  energy(sigma->0) =     -470.20758543


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




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


    POTLOK:  cpu time      0.3346: real time      0.3369
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     15.1786: real time     15.3149
 BZINTS: Fermi energy:   -5.093509;  240.000000 electrons
         Band energy:-0.305371E+04;  BLOECHL correction:   -0.002706
       DOS:  cpu time      0.0235: real time      0.0236
    CHARGE:  cpu time      0.8266: real time      0.8340
    MIXING:  cpu time      0.0276: real time      0.0278
    --------------------------------------------
      LOOP:  cpu time     16.3944: real time     16.5409

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) :-0.3140034E-03  ( 0.7665930E-07)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9690608 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.870094     -2.924028 electrons x Angstroem
 Tr[quadrupol]     -5133.634935

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259337 eV
 added-field ion interaction         41.741854 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30566E-02    rms(broyden)= 0.30565E-02
  rms(prec ) = 0.33008E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1679
  8.1368  4.1352  3.2210  3.2210  2.4118  2.4118  1.6557  1.6557  1.6775  1.5221
  1.5221  0.9126  0.9126  1.3180  1.1343  1.1343  0.1883  0.7532  0.7532  0.4471
  0.4471  0.7055  0.7055  0.0106  0.0106  0.0389  0.0950  0.2158  0.2628  0.2628
  0.4154  0.4154  0.9384  0.8613  0.8613  0.3335  0.6773  0.6773  0.7307  0.7307
  0.5611  0.5611  0.5767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.52318678
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223065.38872918
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.46229671
  PAW double counting   =     21563.33220605   -21612.95250954
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3053.70562134
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.20789943 eV

  energy without entropy =     -470.20789943  energy(sigma->0) =     -470.20789943


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




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


    POTLOK:  cpu time      0.3344: real time      0.3369
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     14.8849: real time     15.0250
 BZINTS: Fermi energy:   -5.094288;  240.000000 electrons
         Band energy:-0.305396E+04;  BLOECHL correction:   -0.002448
       DOS:  cpu time      0.0255: real time      0.0256
    CHARGE:  cpu time      0.8264: real time      0.8404
    MIXING:  cpu time      0.0271: real time      0.0274
    --------------------------------------------
      LOOP:  cpu time     16.1016: real time     16.2588

 eigenvalue-minimisations  :  2440
 total energy-change (2. order) : 0.2584365E-03  (-0.4460731E-07)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9701420 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869930     -2.923479 electrons x Angstroem
 Tr[quadrupol]     -5133.614937

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259240 eV
 added-field ion interaction         41.734023 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.59646E-02    rms(broyden)= 0.59645E-02
  rms(prec ) = 0.70013E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2043
  7.8779  4.8830  3.2859  3.2859  2.4363  2.4363  2.2922  2.2922  1.7115  1.4334
  1.4334  0.8367  0.8367  1.2839  0.9291  0.9291  1.1806  1.1806  0.8878  0.8878
  0.5836  0.5836  0.0514  0.0099  0.0337  0.0337  0.0490  0.8934  0.7109  0.7109
  0.7937  0.7937  0.7487  0.7487  0.3502  0.3502  0.2056  0.2749  0.2749  0.4880
  0.4880  0.5524  0.4692  0.4692

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.51545349
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223065.12572137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.46186637
  PAW double counting   =     21563.32887710   -21612.94922976
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3053.96015791
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.20764099 eV

  energy without entropy =     -470.20764099  energy(sigma->0) =     -470.20764099


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




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


    POTLOK:  cpu time      0.3365: real time      0.3392
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     14.7329: real time     14.8674
 BZINTS: Fermi energy:   -5.094909;  240.000000 electrons
         Band energy:-0.305414E+04;  BLOECHL correction:   -0.002321
       DOS:  cpu time      0.0252: real time      0.0253
    CHARGE:  cpu time      0.8188: real time      0.8261
    MIXING:  cpu time      0.0270: real time      0.0272
    --------------------------------------------
      LOOP:  cpu time     15.9437: real time     16.0886

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) : 0.1267628E-03  (-0.8964111E-07)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9706081 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869785     -2.922992 electrons x Angstroem
 Tr[quadrupol]     -5133.599814

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259154 eV
 added-field ion interaction         41.727065 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79892E-02    rms(broyden)= 0.79892E-02
  rms(prec ) = 0.95947E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1511
  6.0577  6.0577  2.2111  2.2111  2.4855  2.1761  2.1761  2.0281  2.0281  1.3156
  1.3156  1.1990  1.0711  1.0711  0.7256  0.7256  0.8294  0.8294  0.7304  0.7304
  0.8138  0.8138  0.8067  0.8067  0.1085  0.3964  0.3964  0.1233  0.1233  0.0030
  0.0055  0.1782  0.1782  0.1678  0.5779  0.5779  0.5913  0.5913  0.4055  0.4055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.50858169
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223064.94297115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.46153301
  PAW double counting   =     21563.34374424   -21612.96419021
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3054.13548289
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.20751423 eV

  energy without entropy =     -470.20751423  energy(sigma->0) =     -470.20751423


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




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


    POTLOK:  cpu time      0.3289: real time      0.3310
    SETDIJ:  cpu time      0.0062: real time      0.0063
     EDDAV:  cpu time     14.5515: real time     14.6809
 BZINTS: Fermi energy:   -5.095314;  240.000000 electrons
         Band energy:-0.305425E+04;  BLOECHL correction:   -0.002622
       DOS:  cpu time      0.0237: real time      0.0239
    CHARGE:  cpu time      0.8304: real time      0.8371
    MIXING:  cpu time      0.0257: real time      0.0259
    --------------------------------------------
      LOOP:  cpu time     15.7665: real time     15.9051

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) :-0.2955177E-03  (-0.9189829E-07)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9701200 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869684     -2.922652 electrons x Angstroem
 Tr[quadrupol]     -5133.589613

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259093 eV
 added-field ion interaction         41.722214 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49937E-02    rms(broyden)= 0.49937E-02
  rms(prec ) = 0.54608E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1534
  6.3807  6.3807  2.4415  2.2706  2.2706  1.9494  1.9494  2.0165  2.0165  1.3457
  1.3457  1.1620  1.1620  1.1840  0.9277  0.9277  0.2128  0.6959  0.6959  0.9740
  0.7869  0.7869  0.7832  0.7832  0.7756  0.0598  0.0598  0.0114  0.0324  0.3909
  0.3909  0.6051  0.6051  0.5858  0.5858  0.2117  0.2117  0.2754  0.2754  0.3826
  0.3826

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.50379115
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223064.82251039
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.46137234
  PAW double counting   =     21563.36832812   -21612.98882929
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3054.25123277
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.20780975 eV

  energy without entropy =     -470.20780975  energy(sigma->0) =     -470.20780975


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




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


    POTLOK:  cpu time      0.3330: real time      0.3356
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time     14.2385: real time     14.3664
 BZINTS: Fermi energy:   -5.095710;  240.000000 electrons
         Band energy:-0.305435E+04;  BLOECHL correction:   -0.002305
       DOS:  cpu time      0.0239: real time      0.0240
    CHARGE:  cpu time      0.8244: real time      0.8316
    MIXING:  cpu time      0.0260: real time      0.0262
    --------------------------------------------
      LOOP:  cpu time     15.4486: real time     15.5867

 eigenvalue-minimisations  :  2280
 total energy-change (2. order) : 0.3158468E-03  (-0.9301329E-07)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9709271 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869543     -2.922178 electrons x Angstroem
 Tr[quadrupol]     -5133.579322

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259009 eV
 added-field ion interaction         41.715445 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.88864E-02    rms(broyden)= 0.88864E-02
  rms(prec ) = 0.10653E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1934
  6.7694  6.7694  2.5839  2.3582  2.3582  2.0509  2.0509  1.9533  1.9533  1.6393
  1.6393  1.1928  1.1928  1.1440  0.6746  0.6746  0.9664  0.9664  1.0043  0.6676
  0.6676  0.7782  0.7782  0.7744  0.7771  0.7771  0.3965  0.3965  0.6194  0.6194
  0.5947  0.5947  0.0309  0.0309  0.0021  0.1028  0.1028  0.2161  0.2161  0.2992
  0.2992  0.4375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.49710596
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223064.71727385
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.46120265
  PAW double counting   =     21563.38221161   -21613.00281063
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3054.34920072
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.20749390 eV

  energy without entropy =     -470.20749390  energy(sigma->0) =     -470.20749390


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




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


    POTLOK:  cpu time      0.3315: real time      0.3340
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     14.6968: real time     14.8301
 BZINTS: Fermi energy:   -5.095878;  240.000000 electrons
         Band energy:-0.305438E+04;  BLOECHL correction:   -0.002372
       DOS:  cpu time      0.0244: real time      0.0245
    CHARGE:  cpu time      0.8376: real time      0.8452
    MIXING:  cpu time      0.0258: real time      0.0260
    --------------------------------------------
      LOOP:  cpu time     15.9197: real time     16.0634

 eigenvalue-minimisations  :  2408
 total energy-change (2. order) :-0.6443175E-04  (-0.7787782E-07)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9708268 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869469     -2.921928 electrons x Angstroem
 Tr[quadrupol]     -5133.574724

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.258965 eV
 added-field ion interaction         41.711883 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.77709E-02    rms(broyden)= 0.77709E-02
  rms(prec ) = 0.92523E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1937
  6.9258  6.9258  2.1074  2.1074  2.5641  2.3806  2.3806  2.0080  2.0080  1.6920
  1.6920  1.1956  1.1956  1.1467  0.5278  0.5278  0.9613  0.9613  1.0229  0.7700
  0.7700  0.0339  0.0339  0.0028  0.3033  0.3033  0.4494  0.4494  0.0786  0.1637
  0.2605  0.2605  0.7721  0.7721  0.7802  0.7366  0.7366  0.6774  0.6774  0.5936
  0.5936  0.3630  0.4175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.49358814
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223064.67907503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.46110655
  PAW double counting   =     21563.39834741   -21613.01900793
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3054.38378857
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.20755833 eV

  energy without entropy =     -470.20755833  energy(sigma->0) =     -470.20755833


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




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


    POTLOK:  cpu time      0.3334: real time      0.3357
    SETDIJ:  cpu time      0.0039: real time      0.0040
     EDDAV:  cpu time     14.5297: real time     14.6599
 BZINTS: Fermi energy:   -5.096079;  240.000000 electrons
         Band energy:-0.305442E+04;  BLOECHL correction:   -0.002393
       DOS:  cpu time      0.0253: real time      0.0255
    CHARGE:  cpu time      0.8370: real time      0.8441
    MIXING:  cpu time      0.0265: real time      0.0267
    --------------------------------------------
      LOOP:  cpu time     15.7560: real time     15.8959

 eigenvalue-minimisations  :  2368
 total energy-change (2. order) :-0.2268853E-04  (-0.1836019E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9708486 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869345     -2.921510 electrons x Angstroem
 Tr[quadrupol]     -5133.568149

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.258891 eV
 added-field ion interaction         41.705915 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79212E-02    rms(broyden)= 0.79212E-02
  rms(prec ) = 0.93350E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2548
  7.8071  7.8071  2.4445  2.4445  2.4092  2.4092  2.5797  1.7649  1.7649  1.9722
  1.9722  1.2605  1.2605  1.0110  1.0110  1.1450  0.9407  0.9407  0.7022  0.7022
  1.0202  0.0759  0.0759  0.0089  0.0089  0.0589  0.3887  0.3887  0.5258  0.5258
  0.1750  0.2663  0.2663  0.7427  0.7427  0.4103  0.4103  0.6852  0.6852  0.7752
  0.7017  0.7017  0.6110  0.6110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.48769411
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223064.63805944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.46103311
  PAW double counting   =     21563.42215218   -21613.04292220
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3054.41874987
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.20758102 eV

  energy without entropy =     -470.20758102  energy(sigma->0) =     -470.20758102


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




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


    POTLOK:  cpu time      0.3339: real time      0.3362
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time     15.3523: real time     15.4891
 BZINTS: Fermi energy:   -5.096155;  240.000000 electrons
         Band energy:-0.305443E+04;  BLOECHL correction:   -0.002423
       DOS:  cpu time      0.0248: real time      0.0249
    CHARGE:  cpu time      0.8235: real time      0.8308
    MIXING:  cpu time      0.0273: real time      0.0275
    --------------------------------------------
      LOOP:  cpu time     16.5646: real time     16.7113

 eigenvalue-minimisations  :  2536
 total energy-change (2. order) :-0.3022372E-04  (-0.6911598E-07)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9708171 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869298     -2.921355 electrons x Angstroem
 Tr[quadrupol]     -5133.565654

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.258863 eV
 added-field ion interaction         41.703701 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.77109E-02    rms(broyden)= 0.77109E-02
  rms(prec ) = 0.90050E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1835
  6.5176  6.5176  2.2048  2.2048  2.1758  2.0647  2.0647  1.8978  1.6662  1.6662
  1.5634  1.5634  0.8087  0.8087  1.1431  1.1431  0.8314  0.8314  0.9097  0.9097
  0.8078  0.8078  0.4637  0.4637  0.8253  0.0564  0.0564  0.0077  0.0738  0.0923
  0.1458  0.2303  0.4342  0.4342  0.3649  0.3649  0.5565  0.5565  0.5976  0.5081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.48550768
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223064.62134247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.46097504
  PAW double counting   =     21563.43206577   -21613.05287513
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3054.43321323
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.20761125 eV

  energy without entropy =     -470.20761125  energy(sigma->0) =     -470.20761125


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




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


    POTLOK:  cpu time      0.3321: real time      0.3343
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     13.8455: real time     13.9678
 BZINTS: Fermi energy:   -5.095604;  240.000000 electrons
         Band energy:-0.305429E+04;  BLOECHL correction:   -0.002546
       DOS:  cpu time      0.0243: real time      0.0244
    CHARGE:  cpu time      0.8230: real time      0.8304
    MIXING:  cpu time      0.0246: real time      0.0250
    --------------------------------------------
      LOOP:  cpu time     15.0550: real time     15.1874

 eigenvalue-minimisations  :  2168
 total energy-change (2. order) :-0.1244959E-03  (-0.2624497E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9703920 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869501     -2.922035 electrons x Angstroem
 Tr[quadrupol]     -5133.580407

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.258984 eV
 added-field ion interaction         41.713405 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65350E-02    rms(broyden)= 0.65350E-02
  rms(prec ) = 0.73496E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2178
  6.6004  6.6004  2.7627  2.7627  2.1122  2.1122  2.1838  1.7485  1.7485  1.9094
  1.7991  1.7991  1.1932  1.1932  0.9704  0.9704  0.7244  0.7244  0.0539  0.0539
  0.8853  0.8853  0.8722  0.8722  0.0075  0.0430  0.0815  0.1441  0.3515  0.3515
  0.6040  0.6040  0.2836  0.2836  0.3953  0.3953  0.6392  0.6392  0.5526  0.5526
  0.4649

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.49509176
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223064.77234294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.46143716
  PAW double counting   =     21563.42469328   -21613.04539096
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3054.29249514
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.20773574 eV

  energy without entropy =     -470.20773574  energy(sigma->0) =     -470.20773574


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




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


    POTLOK:  cpu time      0.3336: real time      0.3361
    SETDIJ:  cpu time      0.0052: real time      0.0053
     EDDAV:  cpu time     16.4313: real time     16.5961
 BZINTS: Fermi energy:   -5.095551;  240.000000 electrons
         Band energy:-0.305428E+04;  BLOECHL correction:   -0.002579
       DOS:  cpu time      0.0252: real time      0.0253
    CHARGE:  cpu time      0.8185: real time      0.8255
    MIXING:  cpu time      0.0264: real time      0.0266
    --------------------------------------------
      LOOP:  cpu time     17.6402: real time     17.8149

 eigenvalue-minimisations  :  2536
 total energy-change (2. order) :-0.3241340E-04  (-0.8257647E-07)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9702873 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869538     -2.922159 electrons x Angstroem
 Tr[quadrupol]     -5133.582364

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259006 eV
 added-field ion interaction         41.715179 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60466E-02    rms(broyden)= 0.60466E-02
  rms(prec ) = 0.67229E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1818
  6.1310  6.1310  2.5428  2.5428  2.3751  2.3751  2.0590  2.0590  1.7210  1.7210
  1.7875  1.7875  1.2007  1.2007  0.9761  0.9761  0.9473  0.9473  0.6900  0.6900
  0.5439  0.5439  0.8075  0.8075  0.7347  0.7347  0.0522  0.0522  0.0079  0.0713
  0.0893  0.1918  0.1918  0.3021  0.3021  0.5818  0.5818  0.3998  0.3998  0.5599
  0.4628  0.3551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.49684375
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223064.78416409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.46147655
  PAW double counting   =     21563.42452255   -21613.04518776
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3054.28253025
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.20776816 eV

  energy without entropy =     -470.20776816  energy(sigma->0) =     -470.20776816


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




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


    POTLOK:  cpu time      0.3328: real time      0.3349
    SETDIJ:  cpu time      0.0059: real time      0.0060
     EDDAV:  cpu time     13.3265: real time     13.4455
 BZINTS: Fermi energy:   -5.095565;  240.000000 electrons
         Band energy:-0.305430E+04;  BLOECHL correction:   -0.002579
       DOS:  cpu time      0.0253: real time      0.0254
    CHARGE:  cpu time      0.8400: real time      0.8469
    MIXING:  cpu time      0.0256: real time      0.0258
    --------------------------------------------
      LOOP:  cpu time     14.5561: real time     14.6845

 eigenvalue-minimisations  :  2056
 total energy-change (2. order) : 0.1620559E-05  (-0.1092275E-07)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9702880 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869559     -2.922230 electrons x Angstroem
 Tr[quadrupol]     -5133.582568

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259018 eV
 added-field ion interaction         41.716187 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58887E-02    rms(broyden)= 0.58887E-02
  rms(prec ) = 0.65564E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2167
  6.6065  6.6065  2.6250  2.6250  2.5099  2.5099  2.0150  2.0150  1.7326  1.7326
  1.7885  1.7885  1.3417  1.2270  1.2270  0.9931  0.9931  0.9874  0.9874  0.7201
  0.7201  0.0532  0.0532  0.0087  0.0373  0.3103  0.3103  0.0885  0.1311  0.3843
  0.3843  0.7522  0.7522  0.7258  0.7258  0.2567  0.6449  0.5767  0.5767  0.4214
  0.4214  0.4919  0.4580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.49783872
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223064.77122147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.46145362
  PAW double counting   =     21563.41784554   -21613.03847959
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3054.29647444
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.20776653 eV

  energy without entropy =     -470.20776653  energy(sigma->0) =     -470.20776653


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




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


    POTLOK:  cpu time      0.3356: real time      0.3384
    SETDIJ:  cpu time      0.0053: real time      0.0054
     EDDAV:  cpu time     12.9835: real time     13.0989
 BZINTS: Fermi energy:   -5.095614;  240.000000 electrons
         Band energy:-0.305431E+04;  BLOECHL correction:   -0.002590
       DOS:  cpu time      0.0250: real time      0.0251
    CHARGE:  cpu time      0.8351: real time      0.8426
    MIXING:  cpu time      0.0268: real time      0.0270
    --------------------------------------------
      LOOP:  cpu time     14.2113: real time     14.3374

 eigenvalue-minimisations  :  1976
 total energy-change (2. order) :-0.1221217E-04  (-0.8028777E-08)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9702974 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869531     -2.922136 electrons x Angstroem
 Tr[quadrupol]     -5133.580736

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259002 eV
 added-field ion interaction         41.714847 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.59669E-02    rms(broyden)= 0.59669E-02
  rms(prec ) = 0.66108E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2315
  6.6085  6.6085  2.9254  2.9254  2.3325  2.3325  2.1633  1.8069  1.8069  1.7198
  1.7198  1.7284  1.5154  1.5154  1.2470  1.2470  1.0976  0.9949  0.9949  0.7383
  0.7383  0.8013  0.8013  0.0617  0.0617  0.2971  0.2971  0.0090  0.0226  0.0876
  0.7486  0.7486  0.2398  0.2398  0.2876  0.4088  0.4088  0.6641  0.6183  0.6183
  0.5487  0.5487  0.4242  0.4750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.49651582
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223064.75768463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.46139660
  PAW double counting   =     21563.41858809   -21613.03925055
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3054.30861518
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.20777875 eV

  energy without entropy =     -470.20777875  energy(sigma->0) =     -470.20777875


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




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


    POTLOK:  cpu time      0.3358: real time      0.3380
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     13.3983: real time     13.5167
 BZINTS: Fermi energy:   -5.095669;  240.000000 electrons
         Band energy:-0.305432E+04;  BLOECHL correction:   -0.002585
       DOS:  cpu time      0.0248: real time      0.0250
    CHARGE:  cpu time      0.8253: real time      0.8320
    MIXING:  cpu time      0.0266: real time      0.0273
    --------------------------------------------
      LOOP:  cpu time     14.6154: real time     14.7436

 eigenvalue-minimisations  :  2080
 total energy-change (2. order) : 0.7371767E-05  (-0.4544304E-07)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9702434 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869545     -2.922184 electrons x Angstroem
 Tr[quadrupol]     -5133.581103

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259010 eV
 added-field ion interaction         41.715538 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55587E-02    rms(broyden)= 0.55587E-02
  rms(prec ) = 0.61682E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1647
  5.9698  4.8211  2.6688  2.6688  1.9898  1.9498  1.9498  1.6253  1.6253  1.5954
  1.5954  1.5998  1.3618  1.3618  0.9869  0.9869  0.7858  0.7858  0.9504  0.9504
  0.8878  0.8878  0.0590  0.0590  0.0045  0.0611  0.0864  0.1468  0.2553  0.2553
  0.6499  0.6499  0.5439  0.5439  0.6744  0.6744  0.3695  0.6026  0.4539  0.4927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.49719837
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223064.74817238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.46146707
  PAW double counting   =     21563.42373094   -21613.04434733
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3054.31891913
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.20777137 eV

  energy without entropy =     -470.20777137  energy(sigma->0) =     -470.20777137


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




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


    POTLOK:  cpu time      0.3348: real time      0.3370
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     15.4098: real time     15.5473
 BZINTS: Fermi energy:   -5.094979;  240.000000 electrons
         Band energy:-0.305412E+04;  BLOECHL correction:   -0.002528
       DOS:  cpu time      0.0253: real time      0.0255
    CHARGE:  cpu time      0.8325: real time      0.8399
    MIXING:  cpu time      0.0261: real time      0.0263
    --------------------------------------------
      LOOP:  cpu time     16.6315: real time     16.7788

 eigenvalue-minimisations  :  2552
 total energy-change (2. order) : 0.5462594E-04  (-0.6662941E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9698600 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869806     -2.923060 electrons x Angstroem
 Tr[quadrupol]     -5133.602623

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259166 eV
 added-field ion interaction         41.728038 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36200E-02    rms(broyden)= 0.36200E-02
  rms(prec ) = 0.41747E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1730
  6.2889  4.9464  2.6808  2.6808  2.1138  1.9751  1.9751  1.7253  1.7253  1.4377
  1.4377  1.4957  1.4957  1.0702  1.0702  1.1736  1.1736  1.0314  0.9748  0.9748
  0.8340  0.8340  0.0730  0.0730  0.2636  0.2636  0.0050  0.0628  0.0857  0.1430
  0.3676  0.3676  0.6008  0.6008  0.6661  0.6661  0.5826  0.5826  0.4581  0.5586
  0.5586

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.50954242
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223064.95737655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.46209785
  PAW double counting   =     21563.38250129   -21613.00283555
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3054.12291729
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.20771675 eV

  energy without entropy =     -470.20771675  energy(sigma->0) =     -470.20771675


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




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


    POTLOK:  cpu time      0.3348: real time      0.3375
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     14.3897: real time     14.5341
 BZINTS: Fermi energy:   -5.094998;  240.000000 electrons
         Band energy:-0.305414E+04;  BLOECHL correction:   -0.002530
       DOS:  cpu time      0.0248: real time      0.0249
    CHARGE:  cpu time      0.8241: real time      0.8314
    MIXING:  cpu time      0.0262: real time      0.0264
    --------------------------------------------
      LOOP:  cpu time     15.6041: real time     15.7588

 eigenvalue-minimisations  :  2344
 total energy-change (2. order) :-0.2460787E-05  (-0.1351048E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9698271 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869811     -2.923079 electrons x Angstroem
 Tr[quadrupol]     -5133.602047

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259169 eV
 added-field ion interaction         41.728312 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34386E-02    rms(broyden)= 0.34386E-02
  rms(prec ) = 0.39702E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1745
  5.8800  5.8800  2.6689  2.6689  1.9602  1.9602  1.5283  1.5283  1.7634  1.7634
  1.6216  1.6216  1.5006  1.5006  1.1171  1.1171  1.1648  1.1648  0.9161  0.9161
  0.0652  0.0652  0.0049  0.2626  0.2626  0.0620  0.0906  0.1407  0.7397  0.7397
  0.4526  0.4526  0.7602  0.7602  0.2731  0.6544  0.6544  0.5103  0.5103  0.4526
  0.5670  0.6053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.50981337
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223064.94419599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.46213819
  PAW double counting   =     21563.38146717   -21613.00178663
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3054.13642640
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.20771921 eV

  energy without entropy =     -470.20771921  energy(sigma->0) =     -470.20771921


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




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


    POTLOK:  cpu time      0.3339: real time      0.3361
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     13.3400: real time     13.4563
 BZINTS: Fermi energy:   -5.095276;  240.000000 electrons
         Band energy:-0.305423E+04;  BLOECHL correction:   -0.002504
       DOS:  cpu time      0.0251: real time      0.0253
    CHARGE:  cpu time      0.8228: real time      0.8304
    MIXING:  cpu time      0.0274: real time      0.0277
    --------------------------------------------
      LOOP:  cpu time     14.5525: real time     14.6791

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) : 0.2787058E-04  (-0.2281336E-07)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9698942 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869768     -2.922935 electrons x Angstroem
 Tr[quadrupol]     -5133.595948

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259143 eV
 added-field ion interaction         41.726245 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36600E-02    rms(broyden)= 0.36600E-02
  rms(prec ) = 0.43007E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1894
  6.0663  6.0663  2.7140  2.7140  1.9757  1.9757  1.7754  1.7754  1.4965  1.4965
  1.6560  1.6560  1.5320  1.5320  1.1787  1.1787  1.2111  1.2111  0.7268  0.7268
  0.8544  0.8544  0.0652  0.0652  0.0049  0.2498  0.2498  0.0608  0.0897  0.1755
  0.8619  0.8619  0.3450  0.3450  0.6118  0.6118  0.7256  0.7256  0.5232  0.5232
  0.4519  0.6484  0.5729

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.50777230
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223064.85154567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.46209958
  PAW double counting   =     21563.38363843   -21613.00394396
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3054.22698311
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.20769134 eV

  energy without entropy =     -470.20769134  energy(sigma->0) =     -470.20769134


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




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


    POTLOK:  cpu time      0.3392: real time      0.3413
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     14.1019: real time     14.2269
 BZINTS: Fermi energy:   -5.095512;  240.000000 electrons
         Band energy:-0.305431E+04;  BLOECHL correction:   -0.002512
       DOS:  cpu time      0.0253: real time      0.0254
    CHARGE:  cpu time      0.8381: real time      0.8451
    MIXING:  cpu time      0.0270: real time      0.0272
    --------------------------------------------
      LOOP:  cpu time     15.3347: real time     15.4692

 eigenvalue-minimisations  :  2280
 total energy-change (2. order) :-0.5542795E-05  ( 0.1690308E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9698116 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869759     -2.922903 electrons x Angstroem
 Tr[quadrupol]     -5133.591706

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259138 eV
 added-field ion interaction         41.725794 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33921E-02    rms(broyden)= 0.33921E-02
  rms(prec ) = 0.39563E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2401
  7.4668  5.8502  2.9208  2.9208  2.0563  2.0563  1.9016  1.9016  1.5953  1.5953
  1.4850  1.4850  1.6322  1.5532  1.5532  1.3508  1.0679  1.0679  1.0444  1.0444
  0.7270  0.7270  0.0700  0.0700  0.0049  0.2620  0.2620  0.0632  0.0839  0.1403
  0.7762  0.7762  0.5684  0.5684  0.7982  0.7982  0.7451  0.7451  0.3532  0.3532
  0.4651  0.4651  0.6454  0.5470

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.50732650
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223064.76810034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.46219052
  PAW double counting   =     21563.38493151   -21613.00518766
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3054.31012849
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.20769688 eV

  energy without entropy =     -470.20769688  energy(sigma->0) =     -470.20769688


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




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


    POTLOK:  cpu time      0.3360: real time      0.3389
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time     15.0021: real time     15.1344
 BZINTS: Fermi energy:   -5.095685;  240.000000 electrons
         Band energy:-0.305437E+04;  BLOECHL correction:   -0.002505
       DOS:  cpu time      0.0237: real time      0.0239
    CHARGE:  cpu time      0.8269: real time      0.8344
    MIXING:  cpu time      0.0282: real time      0.0284
    --------------------------------------------
      LOOP:  cpu time     16.2197: real time     16.3628

 eigenvalue-minimisations  :  2456
 total energy-change (2. order) : 0.8926698E-05  ( 0.2455599E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9697289 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869750     -2.922873 electrons x Angstroem
 Tr[quadrupol]     -5133.588745

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259132 eV
 added-field ion interaction         41.725365 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33023E-02    rms(broyden)= 0.33023E-02
  rms(prec ) = 0.38311E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1808
  6.4395  4.9264  2.5772  2.0180  2.0180  2.0819  2.0819  2.0252  1.6792  1.6792
  1.4084  1.4084  1.4705  1.2851  1.1103  1.1103  0.8074  0.8074  1.1092  0.7291
  0.7291  0.3673  0.3673  0.0072  0.0340  0.0340  0.0650  0.1759  0.1759  0.8789
  0.7325  0.7325  0.7736  0.5674  0.5674  0.2795  0.4200  0.4200  0.4746  0.6574

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.50690308
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223064.70903796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.46229984
  PAW double counting   =     21563.39019671   -21613.01041161
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3054.36890912
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.20768796 eV

  energy without entropy =     -470.20768796  energy(sigma->0) =     -470.20768796


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




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


    POTLOK:  cpu time      0.3361: real time      0.3382
    SETDIJ:  cpu time      0.0046: real time      0.0047
     EDDAV:  cpu time     13.4758: real time     13.6025
 BZINTS: Fermi energy:   -5.095504;  240.000000 electrons
         Band energy:-0.305431E+04;  BLOECHL correction:   -0.002332
       DOS:  cpu time      0.0248: real time      0.0250
    CHARGE:  cpu time      0.8359: real time      0.8427
    MIXING:  cpu time      0.0260: real time      0.0262
    --------------------------------------------
      LOOP:  cpu time     14.7034: real time     14.8392

 eigenvalue-minimisations  :  2112
 total energy-change (2. order) : 0.1684422E-03  ( 0.2147632E-07)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9699888 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869761     -2.922912 electrons x Angstroem
 Tr[quadrupol]     -5133.591812

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259139 eV
 added-field ion interaction         41.725917 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55586E-02    rms(broyden)= 0.55585E-02
  rms(prec ) = 0.67812E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1760
  6.4473  5.0526  2.8372  1.9909  1.9909  2.1358  2.0574  1.8686  1.7403  1.7403
  1.3785  1.3785  1.2148  1.2148  1.3033  1.3033  0.7515  0.7515  1.0918  0.0377
  0.0377  0.0071  0.0614  0.1054  0.1054  0.3827  0.3827  0.7389  0.7389  0.3513
  0.3513  0.6648  0.6648  0.7741  0.7741  0.8755  0.4419  0.5842  0.5842  0.6798
  0.6231

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.50744857
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223064.77199992
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.46251258
  PAW double counting   =     21563.39570706   -21613.01595626
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3054.30650262
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.20751951 eV

  energy without entropy =     -470.20751951  energy(sigma->0) =     -470.20751951


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




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


    POTLOK:  cpu time      0.3379: real time      0.3404
    SETDIJ:  cpu time      0.0039: real time      0.0040
     EDDAV:  cpu time     13.1704: real time     13.2885
 BZINTS: Fermi energy:   -5.095574;  240.000000 electrons
         Band energy:-0.305434E+04;  BLOECHL correction:   -0.002333
       DOS:  cpu time      0.0247: real time      0.0248
    --------------------------------------------
      LOOP:  cpu time     13.5369: real time     13.6577

 eigenvalue-minimisations  :  2016
 total energy-change (2. order) :-0.5270122E-06  (-0.6045275E-08)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9699888 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869751     -2.922876 electrons x Angstroem
 Tr[quadrupol]     -5133.589412

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259133 eV
 added-field ion interaction         41.725416 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.50695359
  Ewald energy   TEWEN  =    214549.96089470
  -Hartree energ DENC   =   -223064.74192054
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.46248703
  PAW double counting   =     21563.39502937   -21613.01528641
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3054.33605417
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.20752004 eV

  energy without entropy =     -470.20752004  energy(sigma->0) =     -470.20752004


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




 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 -63.3396       2 -61.4768       3 -62.9498       4 -58.5757       5 -58.4742
       6 -57.1837       7 -60.1078       8 -58.0690       9 -56.9533      10 -59.3268
      11 -57.2717      12 -56.7992      13 -60.6723      14 -61.9795      15 -56.9632
      16 -61.4486      17 -59.8761      18 -60.8285      19 -63.4960      20 -63.5111
      21 -59.1371      22 -56.8649      23 -62.7005      24 -63.5893      25 -44.3399
      26 -45.0770      27 -44.8685      28 -43.3829      29 -44.0908      30 -43.5202
      31 -47.0606      32 -42.7754      33 -41.3894      34 -42.6862      35 -47.6009
      36 -40.6684      37 -45.6426      38 -45.6549      39 -47.1587      40 -42.2056
      41 -40.8775      42 -47.7936      43 -41.6348      44 -40.9968      45 -47.7845
      46 -40.7284      47 -47.7573      48 -46.0708      49 -76.4160      50 -76.8293
      51 -76.1601      52 -76.9822      53 -75.0324      54 -72.7193      55 -74.2506
      56 -70.5469      57 -70.5397      58 -70.7917      59 -70.4237      60 -70.8579
      61 -70.3887      62 -72.1577      63 -71.6489      64 -72.9054      65 -72.0591
      66 -73.4571      67 -76.9929      68 -74.4068      69 -73.6817      70 -75.0631
      71 -75.5726      72 -77.0673
 
 
 
 E-fermi :  -5.0956     XC(G=0):  -2.3600     alpha+bet : -1.2950

 Fermi energy:        -5.0955735764

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.2629      2.00000
      2     -26.1962      2.00000
      3     -26.1887      2.00000
      4     -25.9804      2.00000
      5     -25.5548      2.00000
      6     -25.2925      2.00000
      7     -24.7243      2.00000
      8     -24.2085      2.00000
      9     -24.1777      2.00000
     10     -23.5477      2.00000
     11     -23.3962      2.00000
     12     -22.8225      2.00000
     13     -22.6054      2.00000
     14     -22.0498      2.00000
     15     -21.8620      2.00000
     16     -21.2942      2.00000
     17     -21.1971      2.00000
     18     -20.7861      2.00000
     19     -20.0169      2.00000
     20     -19.9224      2.00000
     21     -19.6757      2.00000
     22     -19.6162      2.00000
     23     -19.5282      2.00000
     24     -19.4912      2.00000
     25     -18.0259      2.00000
     26     -18.0103      2.00000
     27     -17.9777      2.00000
     28     -17.8191      2.00000
     29     -17.4128      2.00000
     30     -17.2522      2.00000
     31     -16.5710      2.00000
     32     -16.1422      2.00000
     33     -16.1264      2.00000
     34     -15.5580      2.00000
     35     -15.3519      2.00000
     36     -14.8238      2.00000
     37     -14.5768      2.00000
     38     -14.0118      2.00000
     39     -13.8720      2.00000
     40     -13.2727      2.00000
     41     -13.1787      2.00000
     42     -12.7087      2.00000
     43     -12.6482      2.00000
     44     -12.5166      2.00000
     45     -12.4515      2.00000
     46     -12.3839      2.00000
     47     -12.2589      2.00000
     48     -12.1485      2.00000
     49     -12.1438      2.00000
     50     -12.1055      2.00000
     51     -12.0774      2.00000
     52     -12.0103      2.00000
     53     -11.9508      2.00000
     54     -11.8595      2.00000
     55     -11.8492      2.00000
     56     -11.7610      2.00000
     57     -11.7363      2.00000
     58     -11.4753      2.00000
     59     -11.4470      2.00000
     60     -11.4169      2.00000
     61     -11.3655      2.00000
     62     -11.3172      2.00000
     63     -11.2161      2.00000
     64     -11.1660      2.00000
     65     -11.1632      2.00000
     66     -11.0531      2.00000
     67     -10.9087      2.00000
     68     -10.6790      2.00000
     69     -10.5108      2.00000
     70     -10.3768      2.00000
     71     -10.3287      2.00000
     72     -10.1496      2.00000
     73     -10.0986      2.00000
     74      -9.9921      2.00000
     75      -9.9556      2.00000
     76      -9.7046      2.00000
     77      -9.5695      2.00000
     78      -9.4640      2.00000
     79      -9.3266      2.00000
     80      -9.3258      2.00000
     81      -9.1763      2.00000
     82      -9.0169      2.00000
     83      -8.7408      2.00000
     84      -8.7270      2.00000
     85      -8.6013      2.00000
     86      -8.5405      2.00000
     87      -8.3861      2.00000
     88      -8.2336      2.00000
     89      -8.0098      2.00000
     90      -7.9753      2.00000
     91      -7.8296      2.00000
     92      -7.7918      2.00000
     93      -7.6441      2.00000
     94      -7.5308      2.00000
     95      -7.4024      2.00000
     96      -7.2125      2.00000
     97      -7.1293      2.00000
     98      -7.0755      2.00000
     99      -7.0576      2.00000
    100      -6.9745      2.00000
    101      -6.6848      2.00000
    102      -6.5599      2.00000
    103      -6.1504      2.00000
    104      -6.0464      2.00000
    105      -5.9844      2.00000
    106      -5.8495      2.00000
    107      -5.7970      2.00000
    108      -5.7440      2.00000
    109      -5.6897      2.00000
    110      -5.6051      2.00000
    111      -5.3805      2.00000
    112      -5.2834      2.00000
    113      -5.2654      2.00000
    114      -5.2553      2.00000
    115      -5.2061      2.00000
    116      -5.1827      2.00000
    117      -5.1764      2.00000
    118      -5.1101      2.00000
    119      -5.1027      2.00000
    120      -5.0952      0.86930
    121      -5.0773      0.00000
    122      -5.0726      0.00000
    123      -4.8931      0.00000
    124      -4.5837      0.00000
    125      -4.1768      0.00000
    126      -4.1184      0.00000
    127      -3.9711      0.00000
    128      -3.9099      0.00000
    129      -3.7760      0.00000
    130      -3.7218      0.00000
    131      -3.6284      0.00000
    132      -3.5413      0.00000
    133      -3.5031      0.00000
    134      -3.3393      0.00000
    135      -3.2786      0.00000
    136      -3.1833      0.00000
    137      -3.0963      0.00000
    138      -3.0354      0.00000
    139      -2.9421      0.00000
    140      -2.8475      0.00000
    141      -2.8274      0.00000
    142      -2.7724      0.00000
    143      -2.6363      0.00000
    144      -2.5827      0.00000
    145      -2.5082      0.00000
    146      -2.3267      0.00000
    147      -2.3002      0.00000
    148      -2.2318      0.00000
    149      -2.2224      0.00000
    150      -2.1493      0.00000
    151      -2.0210      0.00000
    152      -1.9023      0.00000
    153      -1.7823      0.00000
    154      -1.7314      0.00000
    155      -1.6924      0.00000
    156      -1.6551      0.00000
    157      -1.6001      0.00000
    158      -1.4822      0.00000
    159      -1.4413      0.00000
    160      -1.2524      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.2467      2.00000
      2     -26.1915      2.00000
      3     -26.1790      2.00000
      4     -25.9724      2.00000
      5     -25.5464      2.00000
      6     -25.2841      2.00000
      7     -24.7151      2.00000
      8     -24.1994      2.00000
      9     -24.1688      2.00000
     10     -23.5388      2.00000
     11     -23.3872      2.00000
     12     -22.8136      2.00000
     13     -22.5964      2.00000
     14     -22.0409      2.00000
     15     -21.8529      2.00000
     16     -21.2852      2.00000
     17     -21.1882      2.00000
     18     -20.7774      2.00000
     19     -20.0072      2.00000
     20     -19.9124      2.00000
     21     -19.6622      2.00000
     22     -19.6136      2.00000
     23     -19.5221      2.00000
     24     -19.4855      2.00000
     25     -18.0041      2.00000
     26     -17.9879      2.00000
     27     -17.9555      2.00000
     28     -17.7974      2.00000
     29     -17.3906      2.00000
     30     -17.2301      2.00000
     31     -16.5472      2.00000
     32     -16.1186      2.00000
     33     -16.1028      2.00000
     34     -15.5346      2.00000
     35     -15.3285      2.00000
     36     -14.8006      2.00000
     37     -14.5531      2.00000
     38     -13.9884      2.00000
     39     -13.8484      2.00000
     40     -13.2493      2.00000
     41     -13.1551      2.00000
     42     -12.6856      2.00000
     43     -12.6256      2.00000
     44     -12.5148      2.00000
     45     -12.4453      2.00000
     46     -12.3937      2.00000
     47     -12.3496      2.00000
     48     -12.2653      2.00000
     49     -12.1850      2.00000
     50     -12.1354      2.00000
     51     -12.1070      2.00000
     52     -12.0803      2.00000
     53     -12.0533      2.00000
     54     -11.8739      2.00000
     55     -11.8362      2.00000
     56     -11.8151      2.00000
     57     -11.7508      2.00000
     58     -11.4592      2.00000
     59     -11.4508      2.00000
     60     -11.4341      2.00000
     61     -11.4102      2.00000
     62     -11.3439      2.00000
     63     -11.1937      2.00000
     64     -11.1828      2.00000
     65     -11.1606      2.00000
     66     -11.1441      2.00000
     67     -10.9008      2.00000
     68     -10.6948      2.00000
     69     -10.6387      2.00000
     70     -10.3693      2.00000
     71     -10.3230      2.00000
     72     -10.1669      2.00000
     73     -10.1172      2.00000
     74     -10.1142      2.00000
     75     -10.0703      2.00000
     76      -9.6987      2.00000
     77      -9.5618      2.00000
     78      -9.4824      2.00000
     79      -9.4399      2.00000
     80      -9.3435      2.00000
     81      -9.2962      2.00000
     82      -9.0094      2.00000
     83      -8.7596      2.00000
     84      -8.7218      2.00000
     85      -8.7173      2.00000
     86      -8.5565      2.00000
     87      -8.5053      2.00000
     88      -8.2255      2.00000
     89      -8.0055      2.00000
     90      -7.9928      2.00000
     91      -7.9477      2.00000
     92      -7.8081      2.00000
     93      -7.7644      2.00000
     94      -7.5238      2.00000
     95      -7.3932      2.00000
     96      -7.2332      2.00000
     97      -7.1924      2.00000
     98      -7.1388      2.00000
     99      -7.1002      2.00000
    100      -7.0484      2.00000
    101      -6.7054      2.00000
    102      -6.6689      2.00000
    103      -6.1258      2.00000
    104      -6.0460      2.00000
    105      -5.9991      2.00000
    106      -5.9222      2.00000
    107      -5.8659      2.00000
    108      -5.8261      2.00000
    109      -5.7513      2.00000
    110      -5.6568      2.00000
    111      -5.4562      2.00000
    112      -5.2771      2.00000
    113      -5.2572      2.00000
    114      -5.2340      2.00000
    115      -5.2173      2.00000
    116      -5.2044      2.00000
    117      -5.1405      2.00000
    118      -5.1246      2.00000
    119      -5.1128      2.00000
    120      -5.0950      1.25692
    121      -5.0506      0.00000
    122      -4.9771      0.00000
    123      -4.7723      0.00000
    124      -4.5138      0.00000
    125      -4.3000      0.00000
    126      -4.2089      0.00000
    127      -4.0950      0.00000
    128      -4.0468      0.00000
    129      -3.9142      0.00000
    130      -3.7165      0.00000
    131      -3.6037      0.00000
    132      -3.5339      0.00000
    133      -3.4852      0.00000
    134      -3.2723      0.00000
    135      -3.2229      0.00000
    136      -3.1273      0.00000
    137      -2.8922      0.00000
    138      -2.8574      0.00000
    139      -2.7080      0.00000
    140      -2.6289      0.00000
    141      -2.5971      0.00000
    142      -2.5258      0.00000
    143      -2.4672      0.00000
    144      -2.2890      0.00000
    145      -2.2448      0.00000
    146      -2.1908      0.00000
    147      -2.1584      0.00000
    148      -2.1441      0.00000
    149      -2.0959      0.00000
    150      -2.0750      0.00000
    151      -2.0490      0.00000
    152      -1.8272      0.00000
    153      -1.7310      0.00000
    154      -1.5717      0.00000
    155      -1.5224      0.00000
    156      -1.4582      0.00000
    157      -1.4105      0.00000
    158      -1.3624      0.00000
    159      -1.3009      0.00000
    160      -1.2687      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.2147      2.00000
      2     -26.1899      2.00000
      3     -26.1628      2.00000
      4     -25.9592      2.00000
      5     -25.5328      2.00000
      6     -25.2705      2.00000
      7     -24.7000      2.00000
      8     -24.1846      2.00000
      9     -24.1543      2.00000
     10     -23.5243      2.00000
     11     -23.3727      2.00000
     12     -22.7991      2.00000
     13     -22.5817      2.00000
     14     -22.0264      2.00000
     15     -21.8381      2.00000
     16     -21.2706      2.00000
     17     -21.1738      2.00000
     18     -20.7632      2.00000
     19     -19.9913      2.00000
     20     -19.8961      2.00000
     21     -19.6351      2.00000
     22     -19.6146      2.00000
     23     -19.5122      2.00000
     24     -19.4763      2.00000
     25     -17.9684      2.00000
     26     -17.9507      2.00000
     27     -17.9190      2.00000
     28     -17.7615      2.00000
     29     -17.3544      2.00000
     30     -17.1932      2.00000
     31     -16.5080      2.00000
     32     -16.0795      2.00000
     33     -16.0640      2.00000
     34     -15.4959      2.00000
     35     -15.2902      2.00000
     36     -14.7624      2.00000
     37     -14.5143      2.00000
     38     -13.9500      2.00000
     39     -13.8095      2.00000
     40     -13.2109      2.00000
     41     -13.1166      2.00000
     42     -12.6547      2.00000
     43     -12.6475      2.00000
     44     -12.5996      2.00000
     45     -12.5106      2.00000
     46     -12.4916      2.00000
     47     -12.4313      2.00000
     48     -12.3701      2.00000
     49     -12.3071      2.00000
     50     -12.2171      2.00000
     51     -12.1572      2.00000
     52     -12.0928      2.00000
     53     -12.0412      2.00000
     54     -11.9431      2.00000
     55     -11.8924      2.00000
     56     -11.7972      2.00000
     57     -11.7329      2.00000
     58     -11.5808      2.00000
     59     -11.5217      2.00000
     60     -11.4107      2.00000
     61     -11.3960      2.00000
     62     -11.3104      2.00000
     63     -11.3081      2.00000
     64     -11.2292      2.00000
     65     -11.1593      2.00000
     66     -11.1099      2.00000
     67     -10.8875      2.00000
     68     -10.8156      2.00000
     69     -10.7479      2.00000
     70     -10.3541      2.00000
     71     -10.3105      2.00000
     72     -10.2907      2.00000
     73     -10.2315      2.00000
     74     -10.2106      2.00000
     75     -10.1637      2.00000
     76      -9.6838      2.00000
     77      -9.6036      2.00000
     78      -9.5432      2.00000
     79      -9.5255      2.00000
     80      -9.4664      2.00000
     81      -9.3935      2.00000
     82      -8.9898      2.00000
     83      -8.8855      2.00000
     84      -8.8060      2.00000
     85      -8.7180      2.00000
     86      -8.6661      2.00000
     87      -8.6024      2.00000
     88      -8.2051      2.00000
     89      -8.1170      2.00000
     90      -8.0426      2.00000
     91      -7.9980      2.00000
     92      -7.9339      2.00000
     93      -7.8505      2.00000
     94      -7.5081      2.00000
     95      -7.3714      2.00000
     96      -7.3559      2.00000
     97      -7.2843      2.00000
     98      -7.2656      2.00000
     99      -7.1857      2.00000
    100      -7.0322      2.00000
    101      -6.8236      2.00000
    102      -6.7537      2.00000
    103      -6.1541      2.00000
    104      -6.1056      2.00000
    105      -6.0722      2.00000
    106      -6.0312      2.00000
    107      -5.9934      2.00000
    108      -5.8776      2.00000
    109      -5.8079      2.00000
    110      -5.7134      2.00000
    111      -5.5088      2.00000
    112      -5.3393      2.00000
    113      -5.2770      2.00000
    114      -5.2699      2.00000
    115      -5.2517      2.00000
    116      -5.2141      2.00000
    117      -5.1759      2.00000
    118      -5.1652      2.00000
    119      -5.1464      2.00000
    120      -5.1423      2.09017
    121      -5.0921      0.00000
    122      -4.9052      0.00000
    123      -4.8013      0.00000
    124      -4.5641      0.00000
    125      -4.4814      0.00000
    126      -4.2502      0.00000
    127      -4.2155      0.00000
    128      -3.9504      0.00000
    129      -3.8794      0.00000
    130      -3.6488      0.00000
    131      -3.5021      0.00000
    132      -3.3930      0.00000
    133      -3.2347      0.00000
    134      -3.0275      0.00000
    135      -2.9050      0.00000
    136      -2.8854      0.00000
    137      -2.7053      0.00000
    138      -2.4919      0.00000
    139      -2.4176      0.00000
    140      -2.3963      0.00000
    141      -2.2346      0.00000
    142      -2.1450      0.00000
    143      -2.1243      0.00000
    144      -2.0685      0.00000
    145      -1.9942      0.00000
    146      -1.8277      0.00000
    147      -1.7698      0.00000
    148      -1.6656      0.00000
    149      -1.6494      0.00000
    150      -1.5345      0.00000
    151      -1.4815      0.00000
    152      -1.3516      0.00000
    153      -1.3245      0.00000
    154      -1.2135      0.00000
    155      -1.1670      0.00000
    156      -1.1142      0.00000
    157      -1.0974      0.00000
    158      -0.9398      0.00000
    159      -0.8987      0.00000
    160      -0.8681      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.2629      2.00000
      2     -26.1963      2.00000
      3     -26.1886      2.00000
      4     -25.9804      2.00000
      5     -25.5548      2.00000
      6     -25.2925      2.00000
      7     -24.7243      2.00000
      8     -24.2085      2.00000
      9     -24.1777      2.00000
     10     -23.5477      2.00000
     11     -23.3962      2.00000
     12     -22.8225      2.00000
     13     -22.6054      2.00000
     14     -22.0498      2.00000
     15     -21.8620      2.00000
     16     -21.2942      2.00000
     17     -21.1971      2.00000
     18     -20.7861      2.00000
     19     -20.0169      2.00000
     20     -19.9224      2.00000
     21     -19.6757      2.00000
     22     -19.6162      2.00000
     23     -19.5282      2.00000
     24     -19.4912      2.00000
     25     -18.0259      2.00000
     26     -18.0103      2.00000
     27     -17.9777      2.00000
     28     -17.8191      2.00000
     29     -17.4128      2.00000
     30     -17.2522      2.00000
     31     -16.5710      2.00000
     32     -16.1422      2.00000
     33     -16.1264      2.00000
     34     -15.5580      2.00000
     35     -15.3519      2.00000
     36     -14.8238      2.00000
     37     -14.5768      2.00000
     38     -14.0118      2.00000
     39     -13.8720      2.00000
     40     -13.2727      2.00000
     41     -13.1787      2.00000
     42     -12.7086      2.00000
     43     -12.6479      2.00000
     44     -12.5148      2.00000
     45     -12.4587      2.00000
     46     -12.3778      2.00000
     47     -12.2593      2.00000
     48     -12.1485      2.00000
     49     -12.1436      2.00000
     50     -12.1055      2.00000
     51     -12.0785      2.00000
     52     -12.0117      2.00000
     53     -11.9494      2.00000
     54     -11.8595      2.00000
     55     -11.8485      2.00000
     56     -11.7613      2.00000
     57     -11.7365      2.00000
     58     -11.4753      2.00000
     59     -11.4470      2.00000
     60     -11.4168      2.00000
     61     -11.3655      2.00000
     62     -11.3172      2.00000
     63     -11.2161      2.00000
     64     -11.1661      2.00000
     65     -11.1633      2.00000
     66     -11.0531      2.00000
     67     -10.9087      2.00000
     68     -10.6790      2.00000
     69     -10.5108      2.00000
     70     -10.3768      2.00000
     71     -10.3286      2.00000
     72     -10.1496      2.00000
     73     -10.0987      2.00000
     74      -9.9921      2.00000
     75      -9.9556      2.00000
     76      -9.7046      2.00000
     77      -9.5696      2.00000
     78      -9.4640      2.00000
     79      -9.3266      2.00000
     80      -9.3258      2.00000
     81      -9.1763      2.00000
     82      -9.0169      2.00000
     83      -8.7409      2.00000
     84      -8.7269      2.00000
     85      -8.6013      2.00000
     86      -8.5405      2.00000
     87      -8.3861      2.00000
     88      -8.2336      2.00000
     89      -8.0098      2.00000
     90      -7.9753      2.00000
     91      -7.8296      2.00000
     92      -7.7918      2.00000
     93      -7.6441      2.00000
     94      -7.5309      2.00000
     95      -7.4024      2.00000
     96      -7.2125      2.00000
     97      -7.1294      2.00000
     98      -7.0755      2.00000
     99      -7.0575      2.00000
    100      -6.9745      2.00000
    101      -6.6848      2.00000
    102      -6.5599      2.00000
    103      -6.1493      2.00000
    104      -6.0499      2.00000
    105      -5.9823      2.00000
    106      -5.8487      2.00000
    107      -5.7970      2.00000
    108      -5.7443      2.00000
    109      -5.6898      2.00000
    110      -5.6053      2.00000
    111      -5.3803      2.00000
    112      -5.2729      2.00000
    113      -5.2654      2.00000
    114      -5.2552      2.00000
    115      -5.2060      2.00000
    116      -5.1844      2.00000
    117      -5.1775      2.00000
    118      -5.1185      2.00000
    119      -5.1063      2.00000
    120      -5.1000      2.39740
    121      -5.0796      0.00000
    122      -5.0743      0.00000
    123      -4.8738      0.00000
    124      -4.5932      0.00000
    125      -4.1857      0.00000
    126      -4.1474      0.00000
    127      -3.9098      0.00000
    128      -3.9086      0.00000
    129      -3.7771      0.00000
    130      -3.7207      0.00000
    131      -3.6301      0.00000
    132      -3.5083      0.00000
    133      -3.5033      0.00000
    134      -3.3318      0.00000
    135      -3.3180      0.00000
    136      -3.2124      0.00000
    137      -3.0963      0.00000
    138      -3.0623      0.00000
    139      -2.9610      0.00000
    140      -2.8475      0.00000
    141      -2.8263      0.00000
    142      -2.7742      0.00000
    143      -2.6796      0.00000
    144      -2.5747      0.00000
    145      -2.3729      0.00000
    146      -2.3291      0.00000
    147      -2.2668      0.00000
    148      -2.2375      0.00000
    149      -2.2318      0.00000
    150      -2.1756      0.00000
    151      -2.0310      0.00000
    152      -1.9091      0.00000
    153      -1.7443      0.00000
    154      -1.7315      0.00000
    155      -1.6924      0.00000
    156      -1.6245      0.00000
    157      -1.5978      0.00000
    158      -1.4644      0.00000
    159      -1.3978      0.00000
    160      -1.2876      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.2467      2.00000
      2     -26.1916      2.00000
      3     -26.1790      2.00000
      4     -25.9724      2.00000
      5     -25.5464      2.00000
      6     -25.2841      2.00000
      7     -24.7151      2.00000
      8     -24.1994      2.00000
      9     -24.1688      2.00000
     10     -23.5388      2.00000
     11     -23.3872      2.00000
     12     -22.8136      2.00000
     13     -22.5964      2.00000
     14     -22.0409      2.00000
     15     -21.8529      2.00000
     16     -21.2852      2.00000
     17     -21.1882      2.00000
     18     -20.7774      2.00000
     19     -20.0072      2.00000
     20     -19.9124      2.00000
     21     -19.6622      2.00000
     22     -19.6136      2.00000
     23     -19.5221      2.00000
     24     -19.4855      2.00000
     25     -18.0041      2.00000
     26     -17.9879      2.00000
     27     -17.9555      2.00000
     28     -17.7974      2.00000
     29     -17.3906      2.00000
     30     -17.2301      2.00000
     31     -16.5472      2.00000
     32     -16.1186      2.00000
     33     -16.1028      2.00000
     34     -15.5346      2.00000
     35     -15.3285      2.00000
     36     -14.8006      2.00000
     37     -14.5531      2.00000
     38     -13.9884      2.00000
     39     -13.8484      2.00000
     40     -13.2493      2.00000
     41     -13.1551      2.00000
     42     -12.6856      2.00000
     43     -12.6252      2.00000
     44     -12.5138      2.00000
     45     -12.4455      2.00000
     46     -12.3935      2.00000
     47     -12.3508      2.00000
     48     -12.2696      2.00000
     49     -12.1869      2.00000
     50     -12.1286      2.00000
     51     -12.1049      2.00000
     52     -12.0803      2.00000
     53     -12.0545      2.00000
     54     -11.8747      2.00000
     55     -11.8362      2.00000
     56     -11.8161      2.00000
     57     -11.7507      2.00000
     58     -11.4592      2.00000
     59     -11.4509      2.00000
     60     -11.4341      2.00000
     61     -11.4101      2.00000
     62     -11.3439      2.00000
     63     -11.1937      2.00000
     64     -11.1828      2.00000
     65     -11.1605      2.00000
     66     -11.1441      2.00000
     67     -10.9009      2.00000
     68     -10.6948      2.00000
     69     -10.6387      2.00000
     70     -10.3693      2.00000
     71     -10.3229      2.00000
     72     -10.1669      2.00000
     73     -10.1174      2.00000
     74     -10.1140      2.00000
     75     -10.0703      2.00000
     76      -9.6987      2.00000
     77      -9.5617      2.00000
     78      -9.4824      2.00000
     79      -9.4399      2.00000
     80      -9.3436      2.00000
     81      -9.2962      2.00000
     82      -9.0094      2.00000
     83      -8.7595      2.00000
     84      -8.7218      2.00000
     85      -8.7174      2.00000
     86      -8.5565      2.00000
     87      -8.5054      2.00000
     88      -8.2255      2.00000
     89      -8.0051      2.00000
     90      -7.9932      2.00000
     91      -7.9477      2.00000
     92      -7.8081      2.00000
     93      -7.7645      2.00000
     94      -7.5238      2.00000
     95      -7.3932      2.00000
     96      -7.2332      2.00000
     97      -7.1922      2.00000
     98      -7.1389      2.00000
     99      -7.1003      2.00000
    100      -7.0483      2.00000
    101      -6.7054      2.00000
    102      -6.6689      2.00000
    103      -6.1264      2.00000
    104      -6.0444      2.00000
    105      -5.9997      2.00000
    106      -5.9236      2.00000
    107      -5.8654      2.00000
    108      -5.8256      2.00000
    109      -5.7505      2.00000
    110      -5.6578      2.00000
    111      -5.4560      2.00000
    112      -5.2774      2.00000
    113      -5.2571      2.00000
    114      -5.2340      2.00000
    115      -5.2157      2.00000
    116      -5.2056      2.00000
    117      -5.1407      2.00000
    118      -5.1263      2.00000
    119      -5.1102      2.00000
    120      -5.0959      1.82123
    121      -5.0438     -0.02791
    122      -4.9829      0.00000
    123      -4.7774      0.00000
    124      -4.5116      0.00000
    125      -4.2959      0.00000
    126      -4.2089      0.00000
    127      -4.0835      0.00000
    128      -4.0487      0.00000
    129      -3.9235      0.00000
    130      -3.7728      0.00000
    131      -3.5885      0.00000
    132      -3.5009      0.00000
    133      -3.4517      0.00000
    134      -3.2709      0.00000
    135      -3.2240      0.00000
    136      -3.0958      0.00000
    137      -2.9509      0.00000
    138      -2.8364      0.00000
    139      -2.7137      0.00000
    140      -2.6925      0.00000
    141      -2.6048      0.00000
    142      -2.5645      0.00000
    143      -2.4208      0.00000
    144      -2.3403      0.00000
    145      -2.2444      0.00000
    146      -2.1835      0.00000
    147      -2.1505      0.00000
    148      -2.0978      0.00000
    149      -2.0903      0.00000
    150      -2.0516      0.00000
    151      -1.9503      0.00000
    152      -1.9053      0.00000
    153      -1.6795      0.00000
    154      -1.6030      0.00000
    155      -1.5162      0.00000
    156      -1.4554      0.00000
    157      -1.4060      0.00000
    158      -1.3597      0.00000
    159      -1.2893      0.00000
    160      -1.2673      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.2147      2.00000
      2     -26.1899      2.00000
      3     -26.1628      2.00000
      4     -25.9592      2.00000
      5     -25.5328      2.00000
      6     -25.2705      2.00000
      7     -24.7000      2.00000
      8     -24.1846      2.00000
      9     -24.1543      2.00000
     10     -23.5243      2.00000
     11     -23.3727      2.00000
     12     -22.7991      2.00000
     13     -22.5817      2.00000
     14     -22.0264      2.00000
     15     -21.8381      2.00000
     16     -21.2706      2.00000
     17     -21.1738      2.00000
     18     -20.7632      2.00000
     19     -19.9913      2.00000
     20     -19.8961      2.00000
     21     -19.6351      2.00000
     22     -19.6146      2.00000
     23     -19.5122      2.00000
     24     -19.4763      2.00000
     25     -17.9684      2.00000
     26     -17.9507      2.00000
     27     -17.9189      2.00000
     28     -17.7616      2.00000
     29     -17.3544      2.00000
     30     -17.1932      2.00000
     31     -16.5080      2.00000
     32     -16.0795      2.00000
     33     -16.0640      2.00000
     34     -15.4959      2.00000
     35     -15.2902      2.00000
     36     -14.7624      2.00000
     37     -14.5143      2.00000
     38     -13.9500      2.00000
     39     -13.8095      2.00000
     40     -13.2109      2.00000
     41     -13.1166      2.00000
     42     -12.6554      2.00000
     43     -12.6475      2.00000
     44     -12.6018      2.00000
     45     -12.5118      2.00000
     46     -12.4844      2.00000
     47     -12.4322      2.00000
     48     -12.3730      2.00000
     49     -12.3000      2.00000
     50     -12.2208      2.00000
     51     -12.1644      2.00000
     52     -12.0897      2.00000
     53     -12.0412      2.00000
     54     -11.9436      2.00000
     55     -11.8904      2.00000
     56     -11.7972      2.00000
     57     -11.7330      2.00000
     58     -11.5809      2.00000
     59     -11.5217      2.00000
     60     -11.4107      2.00000
     61     -11.3960      2.00000
     62     -11.3104      2.00000
     63     -11.3081      2.00000
     64     -11.2292      2.00000
     65     -11.1593      2.00000
     66     -11.1099      2.00000
     67     -10.8874      2.00000
     68     -10.8157      2.00000
     69     -10.7478      2.00000
     70     -10.3539      2.00000
     71     -10.3108      2.00000
     72     -10.2908      2.00000
     73     -10.2311      2.00000
     74     -10.2109      2.00000
     75     -10.1637      2.00000
     76      -9.6838      2.00000
     77      -9.6036      2.00000
     78      -9.5431      2.00000
     79      -9.5255      2.00000
     80      -9.4664      2.00000
     81      -9.3935      2.00000
     82      -8.9898      2.00000
     83      -8.8855      2.00000
     84      -8.8060      2.00000
     85      -8.7180      2.00000
     86      -8.6661      2.00000
     87      -8.6023      2.00000
     88      -8.2051      2.00000
     89      -8.1170      2.00000
     90      -8.0426      2.00000
     91      -7.9979      2.00000
     92      -7.9339      2.00000
     93      -7.8505      2.00000
     94      -7.5081      2.00000
     95      -7.3717      2.00000
     96      -7.3556      2.00000
     97      -7.2839      2.00000
     98      -7.2661      2.00000
     99      -7.1856      2.00000
    100      -7.0322      2.00000
    101      -6.8236      2.00000
    102      -6.7537      2.00000
    103      -6.1547      2.00000
    104      -6.1054      2.00000
    105      -6.0730      2.00000
    106      -6.0285      2.00000
    107      -5.9940      2.00000
    108      -5.8779      2.00000
    109      -5.8093      2.00000
    110      -5.7132      2.00000
    111      -5.5087      2.00000
    112      -5.3383      2.00000
    113      -5.2766      2.00000
    114      -5.2688      2.00000
    115      -5.2529      2.00000
    116      -5.2141      2.00000
    117      -5.1761      2.00000
    118      -5.1683      2.00000
    119      -5.1460      2.00000
    120      -5.1403      2.04502
    121      -5.0938      0.00221
    122      -4.9042      0.00000
    123      -4.8000      0.00000
    124      -4.5657      0.00000
    125      -4.4743      0.00000
    126      -4.2753      0.00000
    127      -4.1964      0.00000
    128      -3.9465      0.00000
    129      -3.8854      0.00000
    130      -3.6485      0.00000
    131      -3.5030      0.00000
    132      -3.3734      0.00000
    133      -3.2334      0.00000
    134      -3.0778      0.00000
    135      -2.9489      0.00000
    136      -2.7943      0.00000
    137      -2.7064      0.00000
    138      -2.4911      0.00000
    139      -2.4381      0.00000
    140      -2.3986      0.00000
    141      -2.2218      0.00000
    142      -2.1453      0.00000
    143      -2.1287      0.00000
    144      -2.0498      0.00000
    145      -1.9921      0.00000
    146      -1.8243      0.00000
    147      -1.7780      0.00000
    148      -1.7069      0.00000
    149      -1.6610      0.00000
    150      -1.4870      0.00000
    151      -1.4552      0.00000
    152      -1.4020      0.00000
    153      -1.3293      0.00000
    154      -1.2891      0.00000
    155      -1.1697      0.00000
    156      -1.1079      0.00000
    157      -1.0396      0.00000
    158      -0.9145      0.00000
    159      -0.8803      0.00000
    160      -0.8536      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.2629      2.00000
      2     -26.1965      2.00000
      3     -26.1885      2.00000
      4     -25.9805      2.00000
      5     -25.5548      2.00000
      6     -25.2925      2.00000
      7     -24.7243      2.00000
      8     -24.2085      2.00000
      9     -24.1777      2.00000
     10     -23.5477      2.00000
     11     -23.3962      2.00000
     12     -22.8225      2.00000
     13     -22.6054      2.00000
     14     -22.0498      2.00000
     15     -21.8620      2.00000
     16     -21.2942      2.00000
     17     -21.1971      2.00000
     18     -20.7861      2.00000
     19     -20.0169      2.00000
     20     -19.9224      2.00000
     21     -19.6756      2.00000
     22     -19.6162      2.00000
     23     -19.5282      2.00000
     24     -19.4912      2.00000
     25     -18.0259      2.00000
     26     -18.0103      2.00000
     27     -17.9777      2.00000
     28     -17.8191      2.00000
     29     -17.4128      2.00000
     30     -17.2522      2.00000
     31     -16.5710      2.00000
     32     -16.1422      2.00000
     33     -16.1264      2.00000
     34     -15.5580      2.00000
     35     -15.3519      2.00000
     36     -14.8238      2.00000
     37     -14.5768      2.00000
     38     -14.0118      2.00000
     39     -13.8720      2.00000
     40     -13.2727      2.00000
     41     -13.1787      2.00000
     42     -12.7086      2.00000
     43     -12.6474      2.00000
     44     -12.5111      2.00000
     45     -12.4694      2.00000
     46     -12.3695      2.00000
     47     -12.2599      2.00000
     48     -12.1486      2.00000
     49     -12.1432      2.00000
     50     -12.1055      2.00000
     51     -12.0804      2.00000
     52     -12.0139      2.00000
     53     -11.9473      2.00000
     54     -11.8595      2.00000
     55     -11.8472      2.00000
     56     -11.7618      2.00000
     57     -11.7369      2.00000
     58     -11.4753      2.00000
     59     -11.4471      2.00000
     60     -11.4167      2.00000
     61     -11.3655      2.00000
     62     -11.3172      2.00000
     63     -11.2160      2.00000
     64     -11.1662      2.00000
     65     -11.1633      2.00000
     66     -11.0531      2.00000
     67     -10.9086      2.00000
     68     -10.6790      2.00000
     69     -10.5108      2.00000
     70     -10.3768      2.00000
     71     -10.3286      2.00000
     72     -10.1496      2.00000
     73     -10.0987      2.00000
     74      -9.9921      2.00000
     75      -9.9556      2.00000
     76      -9.7046      2.00000
     77      -9.5696      2.00000
     78      -9.4639      2.00000
     79      -9.3267      2.00000
     80      -9.3258      2.00000
     81      -9.1763      2.00000
     82      -9.0169      2.00000
     83      -8.7411      2.00000
     84      -8.7267      2.00000
     85      -8.6013      2.00000
     86      -8.5405      2.00000
     87      -8.3861      2.00000
     88      -8.2336      2.00000
     89      -8.0097      2.00000
     90      -7.9753      2.00000
     91      -7.8296      2.00000
     92      -7.7918      2.00000
     93      -7.6441      2.00000
     94      -7.5309      2.00000
     95      -7.4023      2.00000
     96      -7.2125      2.00000
     97      -7.1295      2.00000
     98      -7.0755      2.00000
     99      -7.0574      2.00000
    100      -6.9745      2.00000
    101      -6.6848      2.00000
    102      -6.5599      2.00000
    103      -6.1473      2.00000
    104      -6.0552      2.00000
    105      -5.9793      2.00000
    106      -5.8474      2.00000
    107      -5.7969      2.00000
    108      -5.7449      2.00000
    109      -5.6898      2.00000
    110      -5.6056      2.00000
    111      -5.3798      2.00000
    112      -5.2654      2.00000
    113      -5.2551      2.00000
    114      -5.2481      2.00000
    115      -5.2060      2.00000
    116      -5.1869      2.00000
    117      -5.1792      2.00000
    118      -5.1602      2.00000
    119      -5.0981      2.00000
    120      -5.0947      1.08355
    121      -5.0856      0.00000
    122      -5.0781      0.00000
    123      -4.8435      0.00000
    124      -4.6121      0.00000
    125      -4.2356      0.00000
    126      -4.1194      0.00000
    127      -3.9095      0.00000
    128      -3.8384      0.00000
    129      -3.7789      0.00000
    130      -3.7190      0.00000
    131      -3.6581      0.00000
    132      -3.5035      0.00000
    133      -3.4331      0.00000
    134      -3.3717      0.00000
    135      -3.3041      0.00000
    136      -3.2251      0.00000
    137      -3.1210      0.00000
    138      -3.0963      0.00000
    139      -3.0077      0.00000
    140      -2.9357      0.00000
    141      -2.8475      0.00000
    142      -2.7578      0.00000
    143      -2.6358      0.00000
    144      -2.4830      0.00000
    145      -2.4404      0.00000
    146      -2.2863      0.00000
    147      -2.2560      0.00000
    148      -2.2318      0.00000
    149      -2.1867      0.00000
    150      -2.1033      0.00000
    151      -1.9452      0.00000
    152      -1.9109      0.00000
    153      -1.7316      0.00000
    154      -1.7020      0.00000
    155      -1.6923      0.00000
    156      -1.6878      0.00000
    157      -1.5994      0.00000
    158      -1.5141      0.00000
    159      -1.4452      0.00000
    160      -1.3329      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.2467      2.00000
      2     -26.1916      2.00000
      3     -26.1790      2.00000
      4     -25.9724      2.00000
      5     -25.5464      2.00000
      6     -25.2841      2.00000
      7     -24.7151      2.00000
      8     -24.1994      2.00000
      9     -24.1688      2.00000
     10     -23.5388      2.00000
     11     -23.3872      2.00000
     12     -22.8136      2.00000
     13     -22.5964      2.00000
     14     -22.0409      2.00000
     15     -21.8529      2.00000
     16     -21.2852      2.00000
     17     -21.1882      2.00000
     18     -20.7774      2.00000
     19     -20.0072      2.00000
     20     -19.9124      2.00000
     21     -19.6622      2.00000
     22     -19.6136      2.00000
     23     -19.5221      2.00000
     24     -19.4855      2.00000
     25     -18.0041      2.00000
     26     -17.9879      2.00000
     27     -17.9555      2.00000
     28     -17.7974      2.00000
     29     -17.3906      2.00000
     30     -17.2301      2.00000
     31     -16.5472      2.00000
     32     -16.1186      2.00000
     33     -16.1028      2.00000
     34     -15.5346      2.00000
     35     -15.3285      2.00000
     36     -14.8006      2.00000
     37     -14.5531      2.00000
     38     -13.9884      2.00000
     39     -13.8484      2.00000
     40     -13.2493      2.00000
     41     -13.1551      2.00000
     42     -12.6856      2.00000
     43     -12.6247      2.00000
     44     -12.5122      2.00000
     45     -12.4457      2.00000
     46     -12.3934      2.00000
     47     -12.3529      2.00000
     48     -12.2761      2.00000
     49     -12.1889      2.00000
     50     -12.1200      2.00000
     51     -12.0998      2.00000
     52     -12.0803      2.00000
     53     -12.0571      2.00000
     54     -11.8760      2.00000
     55     -11.8362      2.00000
     56     -11.8178      2.00000
     57     -11.7504      2.00000
     58     -11.4592      2.00000
     59     -11.4509      2.00000
     60     -11.4343      2.00000
     61     -11.4098      2.00000
     62     -11.3439      2.00000
     63     -11.1937      2.00000
     64     -11.1827      2.00000
     65     -11.1604      2.00000
     66     -11.1441      2.00000
     67     -10.9009      2.00000
     68     -10.6947      2.00000
     69     -10.6388      2.00000
     70     -10.3694      2.00000
     71     -10.3229      2.00000
     72     -10.1669      2.00000
     73     -10.1176      2.00000
     74     -10.1137      2.00000
     75     -10.0704      2.00000
     76      -9.6987      2.00000
     77      -9.5616      2.00000
     78      -9.4825      2.00000
     79      -9.4398      2.00000
     80      -9.3436      2.00000
     81      -9.2963      2.00000
     82      -9.0093      2.00000
     83      -8.7592      2.00000
     84      -8.7218      2.00000
     85      -8.7176      2.00000
     86      -8.5566      2.00000
     87      -8.5054      2.00000
     88      -8.2254      2.00000
     89      -8.0044      2.00000
     90      -7.9938      2.00000
     91      -7.9477      2.00000
     92      -7.8082      2.00000
     93      -7.7645      2.00000
     94      -7.5237      2.00000
     95      -7.3931      2.00000
     96      -7.2333      2.00000
     97      -7.1920      2.00000
     98      -7.1391      2.00000
     99      -7.1004      2.00000
    100      -7.0481      2.00000
    101      -6.7054      2.00000
    102      -6.6689      2.00000
    103      -6.1274      2.00000
    104      -6.0417      2.00000
    105      -6.0007      2.00000
    106      -5.9258      2.00000
    107      -5.8647      2.00000
    108      -5.8247      2.00000
    109      -5.7492      2.00000
    110      -5.6594      2.00000
    111      -5.4559      2.00000
    112      -5.2780      2.00000
    113      -5.2571      2.00000
    114      -5.2338      2.00000
    115      -5.2126      2.00000
    116      -5.2082      2.00000
    117      -5.1398      2.00000
    118      -5.1301      2.00000
    119      -5.1045      2.00000
    120      -5.0989      2.11048
    121      -5.0277     -0.10411
    122      -4.9975      0.00000
    123      -4.7854      0.00000
    124      -4.5077      0.00000
    125      -4.2897      0.00000
    126      -4.2090      0.00000
    127      -4.0652      0.00000
    128      -4.0397      0.00000
    129      -3.9583      0.00000
    130      -3.8175      0.00000
    131      -3.5845      0.00000
    132      -3.4942      0.00000
    133      -3.3503      0.00000
    134      -3.2692      0.00000
    135      -3.2274      0.00000
    136      -3.0724      0.00000
    137      -2.9855      0.00000
    138      -2.8489      0.00000
    139      -2.7726      0.00000
    140      -2.7053      0.00000
    141      -2.6108      0.00000
    142      -2.5881      0.00000
    143      -2.5228      0.00000
    144      -2.2679      0.00000
    145      -2.2395      0.00000
    146      -2.1501      0.00000
    147      -2.1322      0.00000
    148      -2.0979      0.00000
    149      -2.0751      0.00000
    150      -2.0562      0.00000
    151      -1.9898      0.00000
    152      -1.7597      0.00000
    153      -1.6249      0.00000
    154      -1.5580      0.00000
    155      -1.5306      0.00000
    156      -1.4526      0.00000
    157      -1.3657      0.00000
    158      -1.3559      0.00000
    159      -1.3089      0.00000
    160      -1.2747      0.00000

 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.2147      2.00000
      2     -26.1899      2.00000
      3     -26.1628      2.00000
      4     -25.9592      2.00000
      5     -25.5328      2.00000
      6     -25.2705      2.00000
      7     -24.7000      2.00000
      8     -24.1846      2.00000
      9     -24.1543      2.00000
     10     -23.5243      2.00000
     11     -23.3727      2.00000
     12     -22.7991      2.00000
     13     -22.5817      2.00000
     14     -22.0264      2.00000
     15     -21.8381      2.00000
     16     -21.2706      2.00000
     17     -21.1738      2.00000
     18     -20.7632      2.00000
     19     -19.9913      2.00000
     20     -19.8961      2.00000
     21     -19.6351      2.00000
     22     -19.6146      2.00000
     23     -19.5122      2.00000
     24     -19.4763      2.00000
     25     -17.9684      2.00000
     26     -17.9507      2.00000
     27     -17.9189      2.00000
     28     -17.7616      2.00000
     29     -17.3544      2.00000
     30     -17.1932      2.00000
     31     -16.5080      2.00000
     32     -16.0795      2.00000
     33     -16.0640      2.00000
     34     -15.4959      2.00000
     35     -15.2902      2.00000
     36     -14.7624      2.00000
     37     -14.5143      2.00000
     38     -13.9500      2.00000
     39     -13.8095      2.00000
     40     -13.2109      2.00000
     41     -13.1166      2.00000
     42     -12.6565      2.00000
     43     -12.6475      2.00000
     44     -12.6051      2.00000
     45     -12.5133      2.00000
     46     -12.4726      2.00000
     47     -12.4342      2.00000
     48     -12.3768      2.00000
     49     -12.2912      2.00000
     50     -12.2222      2.00000
     51     -12.1783      2.00000
     52     -12.0858      2.00000
     53     -12.0411      2.00000
     54     -11.9439      2.00000
     55     -11.8875      2.00000
     56     -11.7972      2.00000
     57     -11.7331      2.00000
     58     -11.5810      2.00000
     59     -11.5217      2.00000
     60     -11.4107      2.00000
     61     -11.3961      2.00000
     62     -11.3105      2.00000
     63     -11.3081      2.00000
     64     -11.2292      2.00000
     65     -11.1593      2.00000
     66     -11.1099      2.00000
     67     -10.8874      2.00000
     68     -10.8157      2.00000
     69     -10.7477      2.00000
     70     -10.3536      2.00000
     71     -10.3111      2.00000
     72     -10.2910      2.00000
     73     -10.2305      2.00000
     74     -10.2113      2.00000
     75     -10.1638      2.00000
     76      -9.6837      2.00000
     77      -9.6037      2.00000
     78      -9.5430      2.00000
     79      -9.5255      2.00000
     80      -9.4664      2.00000
     81      -9.3934      2.00000
     82      -8.9898      2.00000
     83      -8.8856      2.00000
     84      -8.8060      2.00000
     85      -8.7180      2.00000
     86      -8.6662      2.00000
     87      -8.6023      2.00000
     88      -8.2050      2.00000
     89      -8.1171      2.00000
     90      -8.0427      2.00000
     91      -7.9978      2.00000
     92      -7.9339      2.00000
     93      -7.8505      2.00000
     94      -7.5081      2.00000
     95      -7.3721      2.00000
     96      -7.3552      2.00000
     97      -7.2832      2.00000
     98      -7.2669      2.00000
     99      -7.1855      2.00000
    100      -7.0322      2.00000
    101      -6.8235      2.00000
    102      -6.7537      2.00000
    103      -6.1558      2.00000
    104      -6.1049      2.00000
    105      -6.0742      2.00000
    106      -6.0240      2.00000
    107      -5.9952      2.00000
    108      -5.8783      2.00000
    109      -5.8114      2.00000
    110      -5.7129      2.00000
    111      -5.5085      2.00000
    112      -5.3366      2.00000
    113      -5.2759      2.00000
    114      -5.2667      2.00000
    115      -5.2553      2.00000
    116      -5.2140      2.00000
    117      -5.1774      2.00000
    118      -5.1716      2.00000
    119      -5.1457      2.00000
    120      -5.1375      2.00000
    121      -5.0966      1.02174
    122      -4.9031      0.00000
    123      -4.7972      0.00000
    124      -4.5694      0.00000
    125      -4.4602      0.00000
    126      -4.3036      0.00000
    127      -4.1796      0.00000
    128      -3.9378      0.00000
    129      -3.8972      0.00000
    130      -3.6480      0.00000
    131      -3.5044      0.00000
    132      -3.3285      0.00000
    133      -3.2322      0.00000
    134      -3.1597      0.00000
    135      -2.9609      0.00000
    136      -2.7116      0.00000
    137      -2.7022      0.00000
    138      -2.5034      0.00000
    139      -2.4751      0.00000
    140      -2.3955      0.00000
    141      -2.1998      0.00000
    142      -2.1449      0.00000
    143      -2.1385      0.00000
    144      -2.0052      0.00000
    145      -1.9885      0.00000
    146      -1.8643      0.00000
    147      -1.8150      0.00000
    148      -1.6712      0.00000
    149      -1.6507      0.00000
    150      -1.5381      0.00000
    151      -1.4919      0.00000
    152      -1.3656      0.00000
    153      -1.3258      0.00000
    154      -1.2923      0.00000
    155      -1.1931      0.00000
    156      -1.1117      0.00000
    157      -1.0431      0.00000
    158      -0.9430      0.00000
    159      -0.8664      0.00000
    160      -0.8099      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
 10.539  14.023   0.001  -0.002  -0.000  -0.005   0.011   0.000
 14.023  18.657   0.001  -0.003  -0.000  -0.006   0.014   0.000
  0.001   0.001  -4.612   0.009   0.000   9.018  -0.014  -0.000
 -0.002  -0.003   0.009  -4.640  -0.000  -0.014   9.063   0.000
 -0.000  -0.000   0.000  -0.000  -4.609  -0.000   0.000   9.015
 -0.005  -0.006   9.018  -0.014  -0.000 -19.787   0.021   0.000
  0.011   0.014  -0.014   9.063   0.000   0.021 -19.856  -0.000
  0.000   0.000  -0.000   0.000   9.015   0.000  -0.000 -19.782
 total augmentation occupancy for first ion, spin component:            1
  8.663  -3.905   0.355  -1.131   0.000   0.065  -0.211   0.000
 -3.905   1.882  -0.222   0.691   0.000  -0.039   0.128   0.000
  0.355  -0.222   1.317  -0.301   0.000   0.088  -0.047   0.000
 -1.131   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      0.8114: real time      0.8187
    FORLOC:  cpu time      0.1291: real time      0.1299
    FORNL :  cpu time     15.6193: real time     15.7238
    STRESS:  cpu time     14.6055: real time     14.7265
    FORCOR:  cpu time      0.4163: real time      0.4202
    FORHAR:  cpu time      0.2052: real time      0.2068
    MIXING:  cpu time      0.0245: real time      0.0247
    OFIELD:  cpu time      0.0002: real time      0.0002

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -4.30846

 E6    (eV) :    -3.2110
 E8    (eV) :    -1.0975
 % E8        : 25.47
    FORVDW:  cpu time      0.3003: real time      0.3020

  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
  Hartree219564.00633219146.09334************     0.00000  -589.82091    -0.00000
  E(xc)    -937.87178  -934.56788  -906.09875    -0.00000    -9.35280    -0.00000
  Local  ************************430128.28288    -0.00000  2354.25299    -0.00000
  n-local  -329.71418  -341.45205  -450.57254    -0.00290    35.57165    -0.00160
  augment    12.82046    12.97804    12.71119    -0.00000     0.06446     0.00000
  Kinetic  4192.03375  4138.52196  3534.07144     0.01240   196.76375     0.00169
  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      -0.13953     1.99400    11.67282     0.00000    -3.74929     0.00000
  in kB      -0.06367     0.90992     5.32664     0.00000    -1.71091     0.00000
  external pressure =        2.06 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
 -----------------------------------------------------------------------------------------------
   -.342E-14 -.368E+01 -.912E+03   -.953E-14 0.204E+01 0.916E+03   0.000E+00 0.146E+01 -.352E+01   0.231E-12 0.333E-03 0.127E+00
   0.784E-15 0.533E+02 -.536E+03   -.334E-14 -.547E+02 0.541E+03   0.000E+00 0.151E+01 -.498E+01   -.424E-13 0.319E-02 0.176E+00
   0.437E-13 0.684E+02 -.865E+03   -.437E-14 -.695E+02 0.869E+03   0.000E+00 0.113E+01 -.381E+01   0.577E-13 0.315E-02 0.169E+00
   0.154E-14 0.496E+02 0.162E+03   -.637E-14 -.511E+02 -.157E+03   0.000E+00 0.154E+01 -.492E+01   -.408E-13 0.656E-02 0.157E+00
   0.356E-13 0.283E+02 0.161E+03   -.686E-14 -.297E+02 -.156E+03   0.000E+00 0.151E+01 -.490E+01   0.134E-13 -.106E-01 0.182E+00
   0.395E-14 0.202E+02 0.492E+03   -.985E-15 -.217E+02 -.487E+03   0.000E+00 0.150E+01 -.479E+01   -.777E-13 -.407E-01 0.163E+00
   0.344E-13 0.455E+02 -.192E+03   -.392E-14 -.469E+02 0.197E+03   0.000E+00 0.149E+01 -.480E+01   0.759E-13 0.251E-02 0.166E+00
   0.397E-13 0.475E+02 0.321E+03   -.479E-14 -.490E+02 -.316E+03   0.000E+00 0.160E+01 -.513E+01   -.102E-12 -.117E-01 0.151E+00
   0.611E-15 0.869E+02 0.659E+03   -.356E-14 -.882E+02 -.653E+03   0.000E+00 0.114E+01 -.532E+01   -.256E-12 -.171E-01 0.118E+00
   -.462E-15 0.398E+02 -.167E+02   -.216E-14 -.412E+02 0.218E+02   0.000E+00 0.152E+01 -.493E+01   -.156E-13 -.777E-02 0.170E+00
   0.511E-15 0.252E+02 0.354E+03   -.173E-14 -.265E+02 -.349E+03   0.000E+00 0.137E+01 -.423E+01   -.893E-14 0.162E-01 0.192E+00
   0.412E-13 0.645E+02 0.536E+03   0.348E-15 -.659E+02 -.531E+03   0.000E+00 0.129E+01 -.464E+01   -.348E-12 0.249E-01 0.133E+00
   0.438E-13 0.395E+02 -.355E+03   -.447E-14 -.409E+02 0.360E+03   0.000E+00 0.151E+01 -.492E+01   -.102E-12 -.542E-02 0.175E+00
   0.853E-15 0.292E+02 -.687E+03   -.272E-14 -.306E+02 0.693E+03   0.000E+00 0.161E+01 -.522E+01   0.102E-12 -.172E-01 0.173E+00
   0.409E-13 0.316E+02 0.765E+03   -.458E-14 -.336E+02 -.758E+03   0.000E+00 0.154E+01 -.526E+01   -.186E-12 -.366E-01 0.744E-01
   0.502E-13 0.223E+02 -.536E+03   -.394E-14 -.238E+02 0.541E+03   0.000E+00 0.156E+01 -.490E+01   -.211E-13 -.475E-02 0.162E+00
   0.163E-14 0.317E+02 -.183E+03   -.226E-14 -.331E+02 0.188E+03   0.000E+00 0.151E+01 -.484E+01   -.629E-13 -.268E-02 0.175E+00
   -.152E-14 0.375E+02 -.370E+03   -.743E-14 -.389E+02 0.375E+03   0.000E+00 0.150E+01 -.474E+01   -.694E-13 0.562E-02 0.164E+00
   -.475E-15 0.911E+02 -.102E+04   -.463E-14 -.925E+02 0.103E+04   0.000E+00 0.106E+01 -.323E+01   0.959E-13 0.327E-01 0.107E+00
   -.157E-14 0.562E+02 -.109E+04   0.214E-14 -.574E+02 0.109E+04   0.000E+00 0.740E+00 -.308E+01   0.139E-12 -.253E-01 0.421E-01
   0.277E-13 0.372E+02 -.809E+01   -.475E-14 -.386E+02 0.130E+02   0.000E+00 0.149E+01 -.476E+01   -.523E-13 0.885E-02 0.169E+00
   0.274E-13 -.532E+01 0.674E+03   -.416E-14 0.359E+01 -.668E+03   0.000E+00 0.146E+01 -.492E+01   -.181E-12 -.348E-01 0.219E+00
   0.438E-13 0.577E+02 -.742E+03   -.211E-14 -.587E+02 0.746E+03   0.000E+00 0.101E+01 -.333E+01   0.825E-13 0.193E-01 0.158E+00
   0.543E-13 -.214E+02 -.101E+04   -.653E-14 0.196E+02 0.102E+04   0.000E+00 0.156E+01 -.358E+01   0.868E-13 -.419E-01 0.983E-01
   0.624E-14 0.114E+02 -.815E+02   0.220E-14 -.129E+02 0.867E+02   0.000E+00 0.172E+01 -.571E+01   0.236E-13 0.127E-02 0.420E-01
   -.468E-15 0.811E+01 -.127E+03   0.318E-14 -.970E+01 0.132E+03   0.000E+00 0.173E+01 -.570E+01   -.780E-14 0.129E-02 0.404E-01
   0.526E-14 0.105E+02 -.121E+03   0.751E-15 -.121E+02 0.126E+03   0.000E+00 0.171E+01 -.571E+01   -.109E-13 -.128E-02 0.442E-01
   0.662E-14 0.844E+01 -.358E+02   0.187E-14 -.100E+02 0.410E+02   0.000E+00 0.172E+01 -.570E+01   0.117E-14 0.122E-02 0.422E-01
   0.405E-15 0.759E+01 -.784E+02   0.266E-14 -.917E+01 0.837E+02   0.000E+00 0.172E+01 -.571E+01   -.786E-14 -.129E-02 0.433E-01
   0.207E-15 0.103E+02 -.367E+02   0.173E-14 -.119E+02 0.420E+02   0.000E+00 0.172E+01 -.571E+01   -.106E-14 -.110E-02 0.428E-01
   0.390E-14 0.182E+02 -.229E+03   0.185E-14 -.197E+02 0.234E+03   0.000E+00 0.168E+01 -.565E+01   -.324E-14 0.656E-02 0.355E-01
   0.477E-15 0.111E+02 0.728E+01   0.317E-14 -.127E+02 -.210E+01   0.000E+00 0.172E+01 -.571E+01   -.898E-14 0.166E-02 0.403E-01
   -.397E-15 0.700E+01 0.910E+02   0.117E-14 -.854E+01 -.858E+02   0.000E+00 0.171E+01 -.571E+01   -.149E-13 -.720E-02 0.427E-01
   0.602E-14 0.782E+01 0.745E+01   0.768E-15 -.937E+01 -.226E+01   0.000E+00 0.172E+01 -.571E+01   0.199E-14 -.209E-02 0.445E-01
   -.442E-15 -.303E+01 -.262E+03   0.173E-14 0.153E+01 0.267E+03   0.000E+00 0.172E+01 -.566E+01   0.262E-13 -.399E-03 0.247E-01
   0.623E-14 0.101E+02 0.167E+03   0.258E-14 -.117E+02 -.162E+03   0.000E+00 0.173E+01 -.577E+01   -.163E-13 -.836E-02 0.285E-01
   0.435E-14 0.330E+01 -.166E+03   0.111E-14 -.492E+01 0.171E+03   0.000E+00 0.173E+01 -.571E+01   -.105E-13 -.259E-02 0.395E-01
   0.310E-16 0.150E+02 -.167E+03   0.186E-14 -.165E+02 0.172E+03   0.000E+00 0.171E+01 -.572E+01   -.119E-13 0.141E-02 0.452E-01
   0.641E-14 0.230E+02 -.254E+03   0.299E-14 -.245E+02 0.259E+03   0.000E+00 0.168E+01 -.565E+01   0.980E-15 0.291E-02 0.347E-01
   0.750E-14 0.114E+02 0.487E+02   0.235E-14 -.130E+02 -.435E+02   0.000E+00 0.172E+01 -.572E+01   -.232E-13 -.166E-02 0.393E-01
   -.281E-15 0.181E+02 0.135E+03   0.365E-14 -.198E+02 -.130E+03   0.000E+00 0.174E+01 -.574E+01   -.287E-13 -.189E-02 0.345E-01
   0.116E-13 -.471E+01 -.280E+03   0.131E-15 0.321E+01 0.285E+03   0.000E+00 0.173E+01 -.566E+01   -.177E-15 -.127E-01 0.137E-01
   0.290E-15 0.699E+01 0.535E+02   0.268E-14 -.853E+01 -.484E+02   0.000E+00 0.171E+01 -.568E+01   -.959E-14 0.187E-02 0.468E-01
   0.684E-14 0.126E+02 0.994E+02   0.174E-14 -.142E+02 -.942E+02   0.000E+00 0.173E+01 -.570E+01   -.659E-13 0.608E-02 0.383E-01
   0.356E-15 0.182E+02 -.286E+03   -.424E-15 -.197E+02 0.291E+03   0.000E+00 0.170E+01 -.563E+01   0.875E-14 -.320E-02 -.114E-01
   0.833E-14 0.139E+01 0.138E+03   0.122E-14 -.294E+01 -.132E+03   0.000E+00 0.172E+01 -.576E+01   -.219E-13 -.922E-02 0.612E-01
   0.246E-15 0.254E+02 -.278E+03   0.532E-15 -.269E+02 0.283E+03   0.000E+00 0.167E+01 -.566E+01   0.479E-14 0.116E-01 0.108E-01
   -.322E-15 0.739E+01 -.201E+03   0.242E-14 -.901E+01 0.207E+03   0.000E+00 0.172E+01 -.573E+01   0.162E-13 -.678E-02 0.449E-01
   0.610E-13 -.195E+02 -.610E+03   0.805E-14 0.309E+02 0.572E+03   0.000E+00 -.112E+02 0.379E+02   0.145E-12 -.319E-02 0.225E+00
   -.492E-15 -.685E+02 -.664E+03   0.601E-14 0.796E+02 0.626E+03   0.000E+00 -.107E+02 0.383E+02   0.417E-12 0.330E-02 0.183E+00
   0.762E-13 -.241E+02 -.435E+03   0.526E-14 0.355E+02 0.397E+03   0.000E+00 -.113E+02 0.384E+02   0.304E-12 0.155E-01 0.207E+00
   0.570E-15 0.125E+02 -.841E+03   0.588E-14 -.100E+01 0.803E+03   0.000E+00 -.111E+02 0.373E+02   0.195E-12 0.230E-01 0.196E+00
   0.673E-13 -.524E+02 -.197E+03   0.848E-14 0.636E+02 0.159E+03   0.000E+00 -.109E+02 0.379E+02   0.134E-12 -.104E-02 0.207E+00
   0.708E-13 -.376E+02 0.469E+03   0.764E-14 0.487E+02 -.507E+03   0.000E+00 -.109E+02 0.381E+02   -.153E-12 0.183E-01 0.209E+00
   0.670E-13 -.419E+02 0.259E+02   0.601E-14 0.531E+02 -.636E+02   0.000E+00 -.110E+02 0.378E+02   -.801E-13 -.750E-02 0.219E+00
   -.388E-14 0.333E+02 0.126E+04   0.116E-13 -.230E+02 -.130E+04   0.000E+00 -.964E+01 0.399E+02   -.371E-12 -.416E-01 0.326E-01
   0.835E-13 -.637E+02 0.134E+04   0.262E-14 0.769E+02 -.139E+04   0.000E+00 -.123E+02 0.409E+02   -.318E-12 -.294E-01 -.583E-01
   -.204E-14 -.815E+02 0.109E+04   0.745E-14 0.934E+02 -.113E+04   0.000E+00 -.115E+02 0.385E+02   -.748E-13 -.693E-01 0.139E+00
   0.673E-13 -.107E+03 0.127E+04   0.735E-14 0.120E+03 -.131E+04   0.000E+00 -.122E+02 0.409E+02   -.292E-12 0.487E-01 -.492E-01
   -.467E-15 -.661E+02 0.939E+03   -.572E-14 0.780E+02 -.979E+03   0.000E+00 -.117E+02 0.394E+02   0.174E-12 0.566E-01 0.213E+00
   0.752E-13 0.138E+02 0.114E+04   0.364E-14 -.303E+01 -.118E+04   0.000E+00 -.103E+02 0.396E+02   -.250E-12 0.226E-01 0.100E+00
   -.772E-15 -.179E+02 0.675E+03   0.626E-14 0.289E+02 -.713E+03   0.000E+00 -.108E+02 0.377E+02   0.199E-13 0.671E-02 0.186E+00
   0.739E-13 -.284E+02 0.863E+03   -.635E-14 0.396E+02 -.900E+03   0.000E+00 -.109E+02 0.374E+02   0.840E-14 -.223E-01 0.175E+00
   0.109E-14 -.416E+02 0.449E+03   0.336E-14 0.529E+02 -.487E+03   0.000E+00 -.111E+02 0.378E+02   -.146E-13 -.159E-01 0.211E+00
   0.693E-13 -.597E+02 0.675E+03   0.269E-14 0.710E+02 -.713E+03   0.000E+00 -.111E+02 0.377E+02   0.687E-13 -.182E-01 0.237E+00
   -.493E-15 -.485E+02 0.246E+03   -.584E-14 0.598E+02 -.283E+03   0.000E+00 -.111E+02 0.380E+02   -.841E-13 0.110E-03 0.221E+00
   -.548E-14 -.342E+02 -.961E+03   -.354E-14 0.455E+02 0.923E+03   0.000E+00 -.106E+02 0.367E+02   0.272E-12 -.427E-01 0.164E+00
   0.764E-15 -.374E+02 0.162E+02   0.424E-14 0.486E+02 -.541E+02   0.000E+00 -.109E+02 0.380E+02   -.209E-13 0.743E-02 0.206E+00
   0.625E-13 -.312E+02 0.234E+03   -.936E-15 0.424E+02 -.272E+03   0.000E+00 -.110E+02 0.378E+02   0.644E-13 -.251E-03 0.205E+00
   0.133E-14 -.280E+02 -.196E+03   0.262E-14 0.393E+02 0.159E+03   0.000E+00 -.111E+02 0.378E+02   0.707E-13 0.522E-03 0.217E+00
   -.292E-14 -.509E+02 -.398E+03   -.404E-14 0.621E+02 0.360E+03   0.000E+00 -.109E+02 0.377E+02   0.174E-12 -.139E-01 0.215E+00
   0.708E-13 -.973E+02 -.822E+03   0.572E-14 0.108E+03 0.784E+03   0.000E+00 -.103E+02 0.378E+02   0.256E-12 -.357E-01 0.166E+00
 -----------------------------------------------------------------------------------------------
   0.140E-11 0.201E+03 -.679E+03   0.296E-13 0.142E-12 0.114E-11   0.000E+00 -.190E+03 0.674E+03   -.197E-12 -.255E+00 0.852E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000    -10.79556     36.27944         0.000000     -0.333110      0.759340
      0.00000     -5.02546     33.56620         0.000000     -0.052410      0.260813
      2.00932     -3.35147     36.27944         0.000000     -0.096185      0.468654
      0.00000     -8.37345     28.13972         0.000000     -0.061877      0.246979
      2.00932     -0.92936     28.13972         0.000000     -0.053318      0.252864
      0.00000     -2.60335     25.42648         0.000000     -0.133538      0.508577
      2.00932     -6.69945     30.85296         0.000000     -0.064571      0.278132
      2.00932     -5.48840     26.78310         0.000000     -0.048982      0.209516
      0.00000     -7.16239     24.06986         0.000000     -0.330452      1.149357
      0.00000     -3.81440     29.49634         0.000000     -0.057347      0.260847
      0.00000      1.95569     26.78310         0.000000     -0.155781      0.580623
      2.00932      4.84074     25.42648         0.000000     -0.223219      0.814100
      2.00932     -2.14041     32.20958         0.000000     -0.058860      0.268750
      0.00000     -0.46642     34.92282         0.000000     -0.050669      0.234525
      2.00932     -4.27734     22.71324         0.000000     -0.639271      1.946685
      2.00932      2.41863     33.56620         0.000000     -0.071923      0.271714
      0.00000      0.74464     30.85296         0.000000     -0.068290      0.290953
      0.00000     -9.58450     32.20958         0.000000     -0.075393      0.292642
      0.00000     -6.23651     37.63606         0.000000     -0.426243      1.650501
      0.00000     -1.67747     38.99268         0.000000     -0.585255      2.093469
      2.00932      3.62969     29.49634         0.000000     -0.072152      0.298034
      2.00932      0.28170     24.06986         0.000000     -0.474358      1.669403
      2.00932     -7.91051     34.92282         0.000000     -0.133688      0.582319
      2.00932      1.20758     37.63606         0.000000     -0.415678      0.878575
      2.00932     -7.01102     31.90001         0.000000      0.010548     -0.566472
      0.00000     -9.89607     33.25663         0.000000     -0.013136     -0.563540
      2.00932     -2.45198     33.25663         0.000000      0.002295     -0.504478
      2.00932      3.31812     30.54339         0.000000     -0.016922     -0.542350
      0.00000      0.43307     31.90001         0.000000     -0.014045     -0.499257
      0.00000     -4.12597     30.54339         0.000000      0.001045     -0.504361
      2.00932     -8.22207     35.96987         0.000000      0.064600     -0.669799
      0.00000     -8.68501     29.18677         0.000000     -0.021393     -0.532099
      0.00000     -2.91492     26.47353         0.000000      0.012297     -0.478920
      2.00932     -1.24092     29.18677         0.000000      0.008223     -0.512310
      0.00000    -11.10712     37.32649         0.000000      0.056606     -0.559740
      2.00932     -4.58891     23.76029         0.000000     -0.013619     -0.315885
      2.00932      2.10707     34.61325         0.000000     -0.040637     -0.488246
      0.00000     -5.33703     34.61325         0.000000     -0.000503     -0.451096
      2.00932     -3.66303     37.32649         0.000000      0.026622     -0.489877
      2.00932     -5.79996     27.83015         0.000000     -0.013183     -0.484055
      0.00000     -7.47396     25.11691         0.000000     -0.121821     -0.439291
      2.00932      0.89601     38.68311         0.000000      0.050069     -0.553753
      0.00000      1.64413     27.83015         0.000000      0.025382     -0.571281
      2.00932      4.52918     26.47353         0.000000     -0.072949     -0.563983
      0.00000     -1.98904     40.03973         0.000000      0.025929     -0.611949
      2.00932     -0.02987     25.11691         0.000000      0.008076     -0.425249
      0.00000     -6.54808     38.68311         0.000000      0.059520     -0.576481
      0.00000     -0.77798     35.96987         0.000000     -0.054685     -0.348924
      2.00932     -3.02065     35.16769         0.000000      0.025919      0.262805
      0.00000    -10.46474     35.16769         0.000000      0.238244      0.068815
      2.00932     -7.57969     33.81107         0.000000      0.026301      0.299134
      0.00000     -5.90570     36.52431         0.000000      0.317882     -0.809532
      2.00932      2.74945     32.45445         0.000000      0.093903      0.246398
      2.00932      3.96051     28.38459         0.000000      0.102116      0.259230
      2.00932     -1.80959     31.09783         0.000000      0.056589      0.240903
      0.00000     -6.83157     22.95811         0.000000      0.491908     -0.957497
      2.00932     -3.94652     21.60149         0.000000      0.641852     -1.821675
      0.00000     -2.27253     24.31473         0.000000      0.152748     -0.236782
      2.00932      0.61252     22.95811         0.000000      0.535894     -1.517250
      0.00000      2.28651     25.67135         0.000000      0.159692     -0.219420
      2.00932      5.17156     24.31473         0.000000      0.385972     -0.538263
      0.00000     -8.04263     27.02797         0.000000      0.114409      0.235644
      2.00932     -5.15758     25.67135         0.000000      0.063888      0.198708
      0.00000     -3.48359     28.38459         0.000000      0.050773      0.238303
      2.00932     -0.59854     27.02797         0.000000      0.036463      0.222357
      0.00000      1.07546     29.74121         0.000000      0.063866      0.256386
      0.00000     -1.34665     37.88093         0.000000      0.528239     -1.280301
      0.00000     -9.25368     31.09783         0.000000      0.087954      0.251735
      2.00932     -6.36863     29.74121         0.000000      0.069955      0.244549
      0.00000     -4.69464     32.45445         0.000000      0.055998      0.226127
      0.00000     -0.13560     33.81107         0.000000      0.084712      0.209921
      2.00932      1.53840     36.52431         0.000000      0.328977     -0.094269
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     10.759482      3.196647


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -474.51598296 eV

  energy  without entropy=     -474.51598296  energy(sigma->0) =     -474.51598296
 


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


    POTLOK:  cpu time      0.3372: real time      0.3402


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


 writing wavefunctions
     LOOP+:  cpu time   1455.2696: real time   1469.3688
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     Tetrahedron method does not include variations of the Fermi             |
|     occupations, so forces and stress will be inaccurate. We suggest        |
|     using a different smearing scheme ISMEAR = 1 or 2 for metals in         |
|     relaxations.                                                            |
|                                                                             |
 -----------------------------------------------------------------------------

    4ORBIT:  cpu time      0.0000: real time      0.0000
 BZINTS: Fermi energy:   -5.095574;  240.000000 electrons
         Band energy:-0.305434E+04;  BLOECHL correction:   -0.002333

 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):     1524.610
                            User time (sec):     1447.918
                          System time (sec):       76.693
                         Elapsed time (sec):     1543.992
  
                   Maximum memory used (kb):      639312.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       522455
                          Major page faults:          113
                 Voluntary context switches:         3229
