 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.22  01:09:32
 running   32 mpi-ranks, on    1 nodes
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


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

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

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


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.662-  35 1.09  67 1.16
   2  0.000  0.000  0.604-  38 1.09  50 1.16
   3  0.500  0.500  0.647-  39 1.09  49 1.16
   4  0.000  0.000  0.489-  32 1.09  66 1.16
   5  0.500  0.500  0.475-  34 1.09  65 1.16
   6  0.000  0.000  0.432-  33 1.09  62 1.16
   7  0.500  0.500  0.532-  25 1.09  69 1.16
   8  0.500  0.500  0.446-  40 1.09  63 1.16
   9  0.000  0.000  0.403-  41 1.09  60 1.16
  10  0.000  0.000  0.518-  30 1.09  68 1.16
  11  0.000  0.000  0.460-  43 1.09  64 1.16
  12  0.500  0.500  0.417-  44 1.09  61 1.16
  13  0.500  0.500  0.561-  27 1.09  55 1.16
  14  0.000  0.000  0.633-  48 1.09  52 1.16
  15  0.500  0.500  0.360-  36 1.09  57 1.16
  16  0.500  0.500  0.590-  37 1.09  53 1.16
  17  0.000  0.000  0.547-  29 1.09  70 1.16
  18  0.000  0.000  0.575-  26 1.09  71 1.16
  19  0.000  0.000  0.345-  47 1.09  56 1.16
  20  0.000  0.000  0.374-  45 1.09  58 1.16
  21  0.500  0.500  0.503-  28 1.09  54 1.16
  22  0.500  0.500  0.388-  46 1.09  59 1.16
  23  0.500  0.500  0.618-  31 1.09  51 1.16
  24  0.500  0.500  0.676-  42 1.09  72 1.16
  25  0.500  0.500  0.540-   7 1.09
  26  0.000  0.000  0.583-  18 1.09
  27  0.500  0.500  0.568-  13 1.09
  28  0.500  0.500  0.511-  21 1.09
  29  0.000  0.000  0.554-  17 1.09
  30  0.000  0.000  0.525-  10 1.09
  31  0.500  0.500  0.626-  23 1.09
  32  0.000  0.000  0.497-   4 1.09
  33  0.000  0.000  0.439-   6 1.09
  34  0.500  0.500  0.482-   5 1.09
  35  0.000  0.000  0.669-   1 1.09
  36  0.500  0.500  0.367-  15 1.09
  37  0.500  0.500  0.597-  16 1.09
  38  0.000  0.000  0.612-   2 1.09
  39  0.500  0.500  0.655-   3 1.09
  40  0.500  0.500  0.453-   8 1.09
  41  0.000  0.000  0.410-   9 1.09
  42  0.500  0.500  0.683-  24 1.09
  43  0.000  0.000  0.468-  11 1.09
  44  0.500  0.500  0.425-  12 1.09
  45  0.000  0.000  0.382-  20 1.09
  46  0.500  0.500  0.396-  22 1.09
  47  0.000  0.000  0.353-  19 1.09
  48  0.000  0.000  0.640-  14 1.09
  49  0.500  0.500  0.639-   3 1.16
  50  0.000  0.000  0.596-   2 1.16
  51  0.500  0.500  0.611-  23 1.16
  52  0.000  0.000  0.625-  14 1.16
  53  0.500  0.500  0.582-  16 1.16
  54  0.500  0.500  0.496-  21 1.16
  55  0.500  0.500  0.553-  13 1.16
  56  0.000  0.000  0.338-  19 1.16
  57  0.500  0.500  0.352-  15 1.16
  58  0.000  0.000  0.366-  20 1.16
  59  0.500  0.500  0.381-  22 1.16
  60  0.000  0.000  0.395-   9 1.16
  61  0.500  0.500  0.409-  12 1.16
  62  0.000  0.000  0.424-   6 1.16
  63  0.500  0.500  0.438-   8 1.16
  64  0.000  0.000  0.453-  11 1.16
  65  0.500  0.500  0.467-   5 1.16
  66  0.000  0.000  0.481-   4 1.16
  67  0.000  0.000  0.654-   1 1.16
  68  0.000  0.000  0.510-  10 1.16
  69  0.500  0.500  0.524-   7 1.16
  70  0.000  0.000  0.539-  17 1.16
  71  0.000  0.000  0.568-  18 1.16
  72  0.500  0.500  0.668-  24 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     9.3952662380
 B/A-ratio  =     0.5062767150
 C/A-ratio  =     6.7268598360
 COS(beta)  =    -0.0310417103
  
  Lattice vectors:
  
 A1 = (   9.3952662380,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.7566045276,   0.0000000000)
 A3 = (  -1.9618559283,   0.0000000000,  63.1701820843)


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 :    2823.0480

  direct lattice vectors                    reciprocal lattice vectors
     9.395266238  0.000000000  0.000000000     0.106436579  0.000000000  0.224929116
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   *************  0.000000000 63.170182084     0.000000000  0.000000000  0.015830254

  length of vectors
     9.395266238  4.756604528147.687313790     0.248841019  0.210234001  0.015830254

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.661622359
     0.000000000  0.000000000  0.604119477
     0.500000000  0.500000000  0.647246638
     0.000000000  0.000000000  0.489113715
     0.500000000  0.500000000  0.474737995
     0.000000000  0.000000000  0.431610834
     0.500000000  0.500000000  0.532240876
     0.500000000  0.500000000  0.445986554
     0.000000000  0.000000000  0.402859393
     0.000000000  0.000000000  0.517865155
     0.000000000  0.000000000  0.460362274
     0.500000000  0.500000000  0.417235113
     0.500000000  0.500000000  0.560992316
     0.000000000  0.000000000  0.632870918
     0.500000000  0.500000000  0.359732232
     0.500000000  0.500000000  0.589743757
     0.000000000  0.000000000  0.546616596
     0.000000000  0.000000000  0.575368037
     0.000000000  0.000000000  0.345356512
     0.000000000  0.000000000  0.374107952
     0.500000000  0.500000000  0.503489435
     0.500000000  0.500000000  0.388483673
     0.500000000  0.500000000  0.618495198
     0.500000000  0.500000000  0.675998079
     0.500000000  0.500000000  0.539637726
     0.000000000  0.000000000  0.582764887
     0.500000000  0.500000000  0.568389166
     0.500000000  0.500000000  0.510886285
     0.000000000  0.000000000  0.554013446
     0.000000000  0.000000000  0.525262005
     0.500000000  0.500000000  0.625892048
     0.000000000  0.000000000  0.496510565
     0.000000000  0.000000000  0.439007684
     0.500000000  0.500000000  0.482134845
     0.000000000  0.000000000  0.669019208
     0.500000000  0.500000000  0.367129082
     0.500000000  0.500000000  0.597140607
     0.000000000  0.000000000  0.611516327
     0.500000000  0.500000000  0.654643488
     0.500000000  0.500000000  0.453383404
     0.000000000  0.000000000  0.410256243
     0.500000000  0.500000000  0.683394929
     0.000000000  0.000000000  0.467759124
     0.500000000  0.500000000  0.424631963
     0.000000000  0.000000000  0.381504802
     0.500000000  0.500000000  0.395880523
     0.000000000  0.000000000  0.352753362
     0.000000000  0.000000000  0.640267768
     0.500000000  0.500000000  0.639392729
     0.000000000  0.000000000  0.596265568
     0.500000000  0.500000000  0.610641289
     0.000000000  0.000000000  0.625017009
     0.500000000  0.500000000  0.581889848
     0.500000000  0.500000000  0.495635526
     0.500000000  0.500000000  0.553138407
     0.000000000  0.000000000  0.337502603
     0.500000000  0.500000000  0.351878323
     0.000000000  0.000000000  0.366254043
     0.500000000  0.500000000  0.380629764
     0.000000000  0.000000000  0.395005484
     0.500000000  0.500000000  0.409381204
     0.000000000  0.000000000  0.423756925
     0.500000000  0.500000000  0.438132645
     0.000000000  0.000000000  0.452508365
     0.500000000  0.500000000  0.466884085
     0.000000000  0.000000000  0.481259806
     0.000000000  0.000000000  0.653768449
     0.000000000  0.000000000  0.510011246
     0.500000000  0.500000000  0.524386967
     0.000000000  0.000000000  0.538762687
     0.000000000  0.000000000  0.567514128
     0.500000000  0.500000000  0.668144170

  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)
     0.021287316  0.000000000  0.044985823     0.200000000  0.000000000  0.000000000
     0.000000000  0.042046800  0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.015830254     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.042046800  0.015830254

  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
  0.021287  0.000000  0.044986      2.000000
  0.042575  0.000000  0.089972      2.000000
  0.000000  0.042047  0.000000      2.000000
  0.021287  0.042047  0.044986      4.000000
  0.042575  0.042047  0.089972      4.000000
  0.000000  0.084094  0.000000      2.000000
  0.021287  0.084094  0.044986      4.000000
  0.042575  0.084094  0.089972      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=  29482
   dimension x,y,z NGX =    96 NGY =   48 NGZ = 1458
   dimension x,y,z NGXF=   192 NGYF=   96 NGZF= 2916
   support grid    NGXF=   192 NGYF=   96 NGZF= 2916
   ions per type =              24  24  24
   NGX,Y,Z   is equivalent  to a cutoff of  16.99, 16.78, 16.41 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.97, 33.55, 32.82 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  H  N                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u.  22.98 11.64361.26*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=  -0.202E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

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

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =    -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.               =      39.21       264.60
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.719845  1.360310  7.050229  0.518177
  Thomas-Fermi vector in A             =   1.809145
 
 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 :     2823.05
      direct lattice vectors                 reciprocal lattice vectors
     9.395266238  0.000000000  0.000000000     0.106436579  0.000000000  0.224929116
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   *************  0.000000000 63.170182084     0.000000000  0.000000000  0.015830254

  length of vectors
     9.395266238  4.756604528147.687313790     0.248841019  0.210234001  0.015830254


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     2823.05
      direct lattice vectors                 reciprocal lattice vectors
     9.395266238  0.000000000  0.000000000     0.106436579  0.000000000  0.224929116
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   *************  0.000000000 63.170182084     0.000000000  0.000000000  0.015830254

  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
   0.02128732  0.00000000  0.04498582       0.080
   0.04257463  0.00000000  0.08997165       0.080
   0.00000000  0.04204680  0.00000000       0.080
   0.02128732  0.04204680  0.04498582       0.160
   0.04257463  0.04204680  0.08997165       0.160
   0.00000000  0.08409360  0.00000000       0.080
   0.02128732  0.08409360  0.04498582       0.160
   0.04257463  0.08409360  0.08997165       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  0.66162236
   0.00000000  0.00000000  0.60411948
   0.50000000  0.50000000  0.64724664
   0.00000000  0.00000000  0.48911371
   0.50000000  0.50000000  0.47473799
   0.00000000  0.00000000  0.43161083
   0.50000000  0.50000000  0.53224088
   0.50000000  0.50000000  0.44598655
   0.00000000  0.00000000  0.40285939
   0.00000000  0.00000000  0.51786516
   0.00000000  0.00000000  0.46036227
   0.50000000  0.50000000  0.41723511
   0.50000000  0.50000000  0.56099232
   0.00000000  0.00000000  0.63287092
   0.50000000  0.50000000  0.35973223
   0.50000000  0.50000000  0.58974376
   0.00000000  0.00000000  0.54661660
   0.00000000  0.00000000  0.57536804
   0.00000000  0.00000000  0.34535651
   0.00000000  0.00000000  0.37410795
   0.50000000  0.50000000  0.50348944
   0.50000000  0.50000000  0.38848367
   0.50000000  0.50000000  0.61849520
   0.50000000  0.50000000  0.67599808
   0.50000000  0.50000000  0.53963773
   0.00000000  0.00000000  0.58276489
   0.50000000  0.50000000  0.56838917
   0.50000000  0.50000000  0.51088629
   0.00000000  0.00000000  0.55401345
   0.00000000  0.00000000  0.52526201
   0.50000000  0.50000000  0.62589205
   0.00000000  0.00000000  0.49651056
   0.00000000  0.00000000  0.43900768
   0.50000000  0.50000000  0.48213484
   0.00000000  0.00000000  0.66901921
   0.50000000  0.50000000  0.36712908
   0.50000000  0.50000000  0.59714061
   0.00000000  0.00000000  0.61151633
   0.50000000  0.50000000  0.65464349
   0.50000000  0.50000000  0.45338340
   0.00000000  0.00000000  0.41025624
   0.50000000  0.50000000  0.68339493
   0.00000000  0.00000000  0.46775912
   0.50000000  0.50000000  0.42463196
   0.00000000  0.00000000  0.38150480
   0.50000000  0.50000000  0.39588052
   0.00000000  0.00000000  0.35275336
   0.00000000  0.00000000  0.64026777
   0.50000000  0.50000000  0.63939273
   0.00000000  0.00000000  0.59626557
   0.50000000  0.50000000  0.61064129
   0.00000000  0.00000000  0.62501701
   0.50000000  0.50000000  0.58188985
   0.50000000  0.50000000  0.49563553
   0.50000000  0.50000000  0.55313841
   0.00000000  0.00000000  0.33750260
   0.50000000  0.50000000  0.35187832
   0.00000000  0.00000000  0.36625404
   0.50000000  0.50000000  0.38062976
   0.00000000  0.00000000  0.39500548
   0.50000000  0.50000000  0.40938120
   0.00000000  0.00000000  0.42375692
   0.50000000  0.50000000  0.43813264
   0.00000000  0.00000000  0.45250837
   0.50000000  0.50000000  0.46688409
   0.00000000  0.00000000  0.48125981
   0.00000000  0.00000000  0.65376845
   0.00000000  0.00000000  0.51001125
   0.50000000  0.50000000  0.52438697
   0.00000000  0.00000000  0.53876269
   0.00000000  0.00000000  0.56751413
   0.50000000  0.50000000  0.66814417
 
 position of ions in cartesian coordinates  (Angst):
 -88.32366265  0.00000000 41.79480486
 -80.64728198  0.00000000 38.16233738
 -81.70693436  2.37830226 40.88668799
 -65.29452065  0.00000000 30.89740243
 -58.67779236  2.37830226 29.98928556
 -57.61813998  0.00000000 27.26493495
 -66.35417303  2.37830226 33.62175304
 -54.83960203  2.37830226 28.17305182
 -53.77994965  0.00000000 25.44870121
 -69.13271098  0.00000000 32.71363617
 -61.45633032  0.00000000 29.08116869
 -51.00141170  2.37830226 26.35681808
 -70.19236336  2.37830226 35.43798678
 -84.48547232  0.00000000 39.97857112
 -43.32503103  2.37830226 22.72435061
 -74.03055370  2.37830226 37.25422051
 -72.97090132  0.00000000 34.52986991
 -76.80909165  0.00000000 36.34610364
 -46.10356898  0.00000000 21.81623374
 -49.94175932  0.00000000 23.63246748
 -62.51598270  2.37830226 31.80551930
 -47.16322136  2.37830226 24.54058435
 -77.86874403  2.37830226 39.07045425
 -85.54512470  2.37830226 42.70292173
 -67.34161982  2.37830226 34.08901339
 -77.79653844  0.00000000 36.81336400
 -71.17981016  2.37830226 35.90524713
 -63.50342949  2.37830226 32.27277965
 -73.95834811  0.00000000 34.99713026
 -70.12015778  0.00000000 33.18089652
 -78.85619082  2.37830226 39.53771461
 -66.28196744  0.00000000 31.36466279
 -58.60558678  0.00000000 27.73219531
 -59.66523916  2.37830226 30.45654592
 -89.31110944  0.00000000 42.26206522
 -44.31247782  2.37830226 23.19161096
 -75.01800049  2.37830226 37.72148087
 -81.63472878  0.00000000 38.62959774
 -82.69438116  2.37830226 41.35394835
 -55.82704882  2.37830226 28.64031218
 -54.76739644  0.00000000 25.91596157
 -86.53257149  2.37830226 43.17018208
 -62.44377711  0.00000000 29.54842905
 -51.98885849  2.37830226 26.82407844
 -50.92920611  0.00000000 24.09972783
 -48.15066816  2.37830226 25.00784470
 -47.09101578  0.00000000 22.28349409
 -85.47291911  0.00000000 40.44583148
 -80.65847219  2.37830226 40.39055512
 -79.59881980  0.00000000 37.66620451
 -76.82028185  2.37830226 38.57432138
 -83.43701014  0.00000000 39.48243825
 -72.98209152  2.37830226 36.75808764
 -61.46752052  2.37830226 31.30938643
 -69.14390119  2.37830226 34.94185391
 -45.05510681  0.00000000 21.32010087
 -42.27656885  2.37830226 22.22821774
 -48.89329714  0.00000000 23.13633461
 -46.11475919  2.37830226 24.04445148
 -52.73148747  0.00000000 24.95256835
 -49.95294952  2.37830226 25.86068522
 -56.56967781  0.00000000 26.76880208
 -53.79113985  2.37830226 27.67691895
 -60.40786814  0.00000000 28.58503582
 -57.62933019  2.37830226 29.49315269
 -64.24605847  0.00000000 30.40126956
 -87.27520047  0.00000000 41.29867199
 -68.08424881  0.00000000 32.21750330
 -65.30571085  2.37830226 33.12562017
 -71.92243914  0.00000000 34.03373704
 -75.76062947  0.00000000 35.84997078
 -84.49666252  2.37830226 42.20678886
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  173211
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:  173195
 k-point   3 :   0.4000 0.0000-0.0000  plane waves:  173230
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:  173075
 k-point   5 :   0.2000 0.2000 0.0000  plane waves:  173142
 k-point   6 :   0.4000 0.2000-0.0000  plane waves:  173166
 k-point   7 :   0.0000 0.4000 0.0000  plane waves:  172864
 k-point   8 :   0.2000 0.4000 0.0000  plane waves:  172971
 k-point   9 :   0.4000 0.4000-0.0000  plane waves:  172977

 maximum and minimum number of plane-waves per node :     43385    43153

 maximum number of plane-waves:    173230
 maximum index in each direction: 
   IXMAX=   22   IYMAX=   11   IZMAX=  361
   IXMIN=  -23   IYMIN=  -12   IZMIN= -361


 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   848999. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     124554. kBytes
   fftplans  :     162241. kBytes
   grid      :     282304. kBytes
   one-center:         55. kBytes
   wavefun   :     249845. kBytes
 
     INWAV:  cpu time     12.4947: real time     12.5641
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 45   NGY = 23   NGZ =723
  (NGX  =192   NGY  = 96   NGZ  =***)
  gives a total of 748305 points

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


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


 Maximum index for augmentation-charges         1750 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.125
 Maximum number of real-space cells 8x 7x 1
 Maximum number of reciprocal cells 2x 1x24

    FEWALD:  cpu time      0.0123: real time      0.0123


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




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


    POTLOK:  cpu time      2.6126: real time      2.6279
    SETDIJ:  cpu time      0.0111: real time      0.0114
     EDDAV:  cpu time    174.6110: real time    176.0556
 BZINTS: Fermi energy:   -4.662002;  240.000000 electrons
         Band energy:-0.299145E+04;  BLOECHL correction:   -0.003379
       DOS:  cpu time      0.0171: real time      0.0172
    CHARGE:  cpu time     10.7804: real time     10.8534
    MIXING:  cpu time      0.0825: real time      0.0828
    --------------------------------------------
      LOOP:  cpu time    188.1148: real time    189.6484

 eigenvalue-minimisations  :  3408
 total energy-change (2. order) :-0.4765405E+03  (-0.1345010E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0728892 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.301658      0.000000     -0.615945 electrons x Angstroem
 Tr[quadrupol]     -2928.698810

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.120771 eV
 added-field ion interaction         24.505696 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50049E-01    rms(broyden)= 0.50048E-01
  rms(prec ) = 0.62461E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.22537942
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266486.42532479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10291428
  PAW double counting   =     21635.31824535   -21685.22275111
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2991.44508677
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.54053948 eV

  energy without entropy =     -476.54053948  energy(sigma->0) =     -476.54053948


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




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


    POTLOK:  cpu time      2.6242: real time      2.6389
    SETDIJ:  cpu time      0.0104: real time      0.0105
     EDDAV:  cpu time    188.1856: real time    189.8333
 BZINTS: Fermi energy:   -4.442984;  240.000000 electrons
         Band energy:-0.299237E+04;  BLOECHL correction:   -0.010589
       DOS:  cpu time      0.0168: real time      0.0169
    CHARGE:  cpu time     10.9166: real time     10.9920
    MIXING:  cpu time      0.0879: real time      0.0888
    --------------------------------------------
      LOOP:  cpu time    201.8415: real time    203.5804

 eigenvalue-minimisations  :  3832
 total energy-change (2. order) :-0.2090696E+01  (-0.7992908E-01)
 number of electron     240.0000004 magnetization 
 augmentation part        6.8450005 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.416994      0.000000     -0.670522 electrons x Angstroem
 Tr[quadrupol]     -2929.947241

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.143121 eV
 added-field ion interaction         26.677058 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17186E+01    rms(broyden)= 0.17186E+01
  rms(prec ) = 0.21201E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0224
  0.0224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.37439124
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266489.84859908
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.21801212
  PAW double counting   =     21642.34758091   -21692.26139004
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2992.36731448
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -478.63123516 eV

  energy without entropy =     -478.63123516  energy(sigma->0) =     -478.63123516


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




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


    POTLOK:  cpu time      2.5935: real time      2.6090
    SETDIJ:  cpu time      0.0106: real time      0.0106
     EDDAV:  cpu time    186.4337: real time    187.9964
 BZINTS: Fermi energy:   -4.630046;  240.000000 electrons
         Band energy:-0.299043E+04;  BLOECHL correction:   -0.006271
       DOS:  cpu time      0.0166: real time      0.0167
    CHARGE:  cpu time     10.8515: real time     10.9211
    MIXING:  cpu time      0.0835: real time      0.0840
    --------------------------------------------
      LOOP:  cpu time    199.9894: real time    201.6378

 eigenvalue-minimisations  :  3760
 total energy-change (2. order) : 0.2086933E+01  (-0.4609445E+00)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0598402 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.298370      0.000000     -0.614389 electrons x Angstroem
 Tr[quadrupol]     -2928.657932

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.120161 eV
 added-field ion interaction         24.443782 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65318E-01    rms(broyden)= 0.65278E-01
  rms(prec ) = 0.69264E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1597
  0.2940  0.0254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.16407536
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266487.41210289
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.13672920
  PAW double counting   =     21637.32577029   -21687.23401898
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2990.43083955
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.54430240 eV

  energy without entropy =     -476.54430240  energy(sigma->0) =     -476.54430240


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




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


    POTLOK:  cpu time      2.5857: real time      2.6000
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time    165.4490: real time    167.0625
 BZINTS: Fermi energy:   -4.634064;  240.000000 electrons
         Band energy:-0.299078E+04;  BLOECHL correction:   -0.012417
       DOS:  cpu time      0.0163: real time      0.0164
    CHARGE:  cpu time     10.8932: real time     10.9612
    MIXING:  cpu time      0.0846: real time      0.0852
    --------------------------------------------
      LOOP:  cpu time    179.0397: real time    180.7363

 eigenvalue-minimisations  :  3240
 total energy-change (2. order) :-0.1151234E-01  (-0.2801664E-02)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0485666 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.314396      0.000000     -0.621973 electrons x Angstroem
 Tr[quadrupol]     -2928.964535

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.123146 eV
 added-field ion interaction         24.745497 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10482E+00    rms(broyden)= 0.10482E+00
  rms(prec ) = 0.12299E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2361
  0.3415  0.3415  0.0252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.46280600
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266487.36314915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.12339044
  PAW double counting   =     21636.80791570   -21686.71497269
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2990.77788922
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.55581475 eV

  energy without entropy =     -476.55581475  energy(sigma->0) =     -476.55581475


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




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


    POTLOK:  cpu time      2.5857: real time      2.6011
    SETDIJ:  cpu time      0.0104: real time      0.0105
     EDDAV:  cpu time    168.5236: real time    169.8992
 BZINTS: Fermi energy:   -4.649081;  240.000000 electrons
         Band energy:-0.299102E+04;  BLOECHL correction:   -0.006090
       DOS:  cpu time      0.0170: real time      0.0171
    CHARGE:  cpu time     10.7655: real time     10.8324
    MIXING:  cpu time      0.0858: real time      0.0862
    --------------------------------------------
      LOOP:  cpu time    181.9880: real time    183.4464

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) : 0.1444321E-01  (-0.1575690E-03)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0619817 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.308453      0.000000     -0.619161 electrons x Angstroem
 Tr[quadrupol]     -2928.852610

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.122035 eV
 added-field ion interaction         24.633620 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21971E-01    rms(broyden)= 0.21968E-01
  rms(prec ) = 0.22750E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2103
  0.3578  0.3578  0.0252  0.1005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.35203956
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266486.98889711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.11368287
  PAW double counting   =     21636.16392709   -21686.06974785
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2991.01846027
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.54137154 eV

  energy without entropy =     -476.54137154  energy(sigma->0) =     -476.54137154


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




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


    POTLOK:  cpu time      2.5808: real time      2.5957
    SETDIJ:  cpu time      0.0103: real time      0.0104
     EDDAV:  cpu time    179.3007: real time    180.7679
 BZINTS: Fermi energy:   -4.674195;  240.000000 electrons
         Band energy:-0.299100E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0057: real time      0.0057
    CHARGE:  cpu time     10.7179: real time     10.7875
    MIXING:  cpu time      0.0921: real time      0.0926
    --------------------------------------------
      LOOP:  cpu time    192.7074: real time    194.2599

 eigenvalue-minimisations  :  3576
 total energy-change (2. order) :-0.2163407E-01  (-0.4110824E-02)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0827800 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.269168      0.000000     -0.600571 electrons x Angstroem
 Tr[quadrupol]     -2928.109381

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.114817 eV
 added-field ion interaction         23.894009 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10293E+00    rms(broyden)= 0.10293E+00
  rms(prec ) = 0.12767E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4109
  0.7255  0.7255  0.0252  0.2893  0.2893

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.61964673
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266486.29111063
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10567976
  PAW double counting   =     21635.83749743   -21685.74233364
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2990.99846942
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.56300561 eV

  energy without entropy =     -476.56300561  energy(sigma->0) =     -476.56300561


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




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


    POTLOK:  cpu time      2.5828: real time      2.5993
    SETDIJ:  cpu time      0.0104: real time      0.0105
     EDDAV:  cpu time    167.5999: real time    169.0544
 BZINTS: Fermi energy:   -4.677083;  240.000000 electrons
         Band energy:-0.299057E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0056: real time      0.0057
    CHARGE:  cpu time     10.6402: real time     10.7157
    MIXING:  cpu time      0.0899: real time      0.0906
    --------------------------------------------
      LOOP:  cpu time    180.9289: real time    182.4761

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) :-0.1323637E-02  (-0.5534485E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0815828 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.266314      0.000000     -0.599220 electrons x Angstroem
 Tr[quadrupol]     -2928.054588

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.114301 eV
 added-field ion interaction         23.840285 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10177E+00    rms(broyden)= 0.10177E+00
  rms(prec ) = 0.12673E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5657
  1.0391  1.0391  0.6556  0.3177  0.3177  0.0252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.56643838
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266486.67915037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.11938805
  PAW double counting   =     21636.66392278   -21686.57107572
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2990.56993653
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.56432925 eV

  energy without entropy =     -476.56432925  energy(sigma->0) =     -476.56432925


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




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


    POTLOK:  cpu time      2.5742: real time      2.5881
    SETDIJ:  cpu time      0.0104: real time      0.0104
     EDDAV:  cpu time    179.9172: real time    181.4378
 BZINTS: Fermi energy:   -4.658095;  240.000000 electrons
         Band energy:-0.298996E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0063: real time      0.0063
    CHARGE:  cpu time     10.6825: real time     10.7482
    MIXING:  cpu time      0.0929: real time      0.0934
    --------------------------------------------
      LOOP:  cpu time    193.2834: real time    194.8843

 eigenvalue-minimisations  :  3576
 total energy-change (2. order) : 0.1198163E-03  (-0.4524402E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0810118 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.263178      0.000000     -0.597737 electrons x Angstroem
 Tr[quadrupol]     -2927.985717

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.113736 eV
 added-field ion interaction         23.781249 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99990E-01    rms(broyden)= 0.99990E-01
  rms(prec ) = 0.12524E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6911
  1.4180  1.4180  0.6735  0.6735  0.0252  0.3148  0.3148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.50796819
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266487.24646316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.13366699
  PAW double counting   =     21637.31926940   -21687.22750262
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2989.95723240
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.56420943 eV

  energy without entropy =     -476.56420943  energy(sigma->0) =     -476.56420943


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




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


    POTLOK:  cpu time      2.5774: real time      2.5924
    SETDIJ:  cpu time      0.0105: real time      0.0105
     EDDAV:  cpu time    176.1129: real time    177.5702
 BZINTS: Fermi energy:   -4.660920;  240.000000 electrons
         Band energy:-0.298941E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0053: real time      0.0054
    CHARGE:  cpu time     10.7062: real time     10.7900
    MIXING:  cpu time      0.0955: real time      0.0963
    --------------------------------------------
      LOOP:  cpu time    189.5079: real time    191.0649

 eigenvalue-minimisations  :  3504
 total energy-change (2. order) : 0.1353052E-03  (-0.4740825E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0808659 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.259833      0.000000     -0.596154 electrons x Angstroem
 Tr[quadrupol]     -2927.912317

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.113134 eV
 added-field ion interaction         23.718269 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98342E-01    rms(broyden)= 0.98342E-01
  rms(prec ) = 0.12387E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6568
  1.4964  1.4964  0.6444  0.6444  0.0252  0.3134  0.3134  0.3206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.44558893
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266487.74169315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.14294121
  PAW double counting   =     21638.00332749   -21687.91234606
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2989.40797672
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.56407413 eV

  energy without entropy =     -476.56407413  energy(sigma->0) =     -476.56407413


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




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


    POTLOK:  cpu time      2.5741: real time      2.5909
    SETDIJ:  cpu time      0.0105: real time      0.0105
     EDDAV:  cpu time    162.2223: real time    163.5720
 BZINTS: Fermi energy:   -4.670740;  240.000000 electrons
         Band energy:-0.298995E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0053: real time      0.0053
    CHARGE:  cpu time     10.6588: real time     10.7251
    MIXING:  cpu time      0.0982: real time      0.0988
    --------------------------------------------
      LOOP:  cpu time    175.5692: real time    177.0026

 eigenvalue-minimisations  :  3128
 total energy-change (2. order) : 0.2521333E-02  (-0.3360144E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0809276 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.265703      0.000000     -0.598931 electrons x Angstroem
 Tr[quadrupol]     -2928.034657

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.114191 eV
 added-field ion interaction         23.828787 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10002E+00    rms(broyden)= 0.10002E+00
  rms(prec ) = 0.12525E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8641
  1.9482  1.9482  0.9383  0.9383  0.0252  0.3141  0.3141  0.6754  0.6754

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.55505061
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266487.30388882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.13541707
  PAW double counting   =     21637.36036855   -21687.26867318
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2989.94591118
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.56155280 eV

  energy without entropy =     -476.56155280  energy(sigma->0) =     -476.56155280


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




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


    POTLOK:  cpu time      2.5759: real time      2.5906
    SETDIJ:  cpu time      0.0107: real time      0.0107
     EDDAV:  cpu time    172.9323: real time    174.3518
 BZINTS: Fermi energy:   -4.676335;  240.000000 electrons
         Band energy:-0.299021E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0054: real time      0.0054
    CHARGE:  cpu time     10.6868: real time     10.7581
    MIXING:  cpu time      0.1081: real time      0.1086
    --------------------------------------------
      LOOP:  cpu time    186.3191: real time    187.8253

 eigenvalue-minimisations  :  3424
 total energy-change (2. order) : 0.1496420E-02  (-0.2395457E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0810723 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.268971      0.000000     -0.600478 electrons x Angstroem
 Tr[quadrupol]     -2928.106132

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.114781 eV
 added-field ion interaction         23.890314 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10087E+00    rms(broyden)= 0.10087E+00
  rms(prec ) = 0.12595E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7857
  1.6690  1.6690  0.7601  0.0252  0.3141  0.3141  0.8698  0.8698  0.6832  0.6832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.61598739
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266487.09983941
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.13180520
  PAW double counting   =     21637.08936254   -21686.99728703
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2990.20616923
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.56005638 eV

  energy without entropy =     -476.56005638  energy(sigma->0) =     -476.56005638


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




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


    POTLOK:  cpu time      2.5778: real time      2.5915
    SETDIJ:  cpu time      0.0103: real time      0.0103
     EDDAV:  cpu time    189.1985: real time    190.7329
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.675478;  239.943598 electrons
         Band energy:-0.299074E+04;  BLOECHL correction:   -0.002091
       DOS:  cpu time      0.0120: real time      0.0120
    CHARGE:  cpu time     10.7754: real time     10.8475
    MIXING:  cpu time      0.1056: real time      0.1066
    --------------------------------------------
      LOOP:  cpu time    202.6795: real time    204.3008

 eigenvalue-minimisations  :  3816
 total energy-change (2. order) : 0.1345218E-01  (-0.6544651E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0793972 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.289707      0.000000     -0.610290 electrons x Angstroem
 Tr[quadrupol]     -2928.550575

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.118563 eV
 added-field ion interaction         24.280697 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94840E-01    rms(broyden)= 0.94840E-01
  rms(prec ) = 0.11781E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9159
  2.5799  1.4743  1.4743  1.3261  0.0252  0.3141  0.3141  0.7770  0.7770  0.6939
  0.3192

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.00258855
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266486.67219544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.12681438
  PAW double counting   =     21636.76516496   -21686.67282107
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2991.00223974
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.54660419 eV

  energy without entropy =     -476.54660419  energy(sigma->0) =     -476.54660419


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




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


    POTLOK:  cpu time      2.5404: real time      2.5572
    SETDIJ:  cpu time      0.0105: real time      0.0106
     EDDAV:  cpu time    164.7966: real time    166.1928
 BZINTS: Fermi energy:   -4.650477;  240.000000 electrons
         Band energy:-0.299182E+04;  BLOECHL correction:   -0.004461
       DOS:  cpu time      0.0173: real time      0.0174
    CHARGE:  cpu time     10.7815: real time     10.8558
    MIXING:  cpu time      0.1100: real time      0.1105
    --------------------------------------------
      LOOP:  cpu time    178.2563: real time    179.7442

 eigenvalue-minimisations  :  3240
 total energy-change (2. order) : 0.2242683E-02  (-0.2480784E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0580515 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.315734      0.000000     -0.622606 electrons x Angstroem
 Tr[quadrupol]     -2929.118195

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.123397 eV
 added-field ion interaction         24.770700 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38313E-01    rms(broyden)= 0.38312E-01
  rms(prec ) = 0.40821E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9016
  3.1766  1.6637  1.4179  1.4179  0.0252  0.3141  0.3141  0.7358  0.7358  0.6198
  0.3237  0.0754

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.48775800
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266486.33176427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.12008519
  PAW double counting   =     21636.52823256   -21686.43519095
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2991.81956620
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.54436151 eV

  energy without entropy =     -476.54436151  energy(sigma->0) =     -476.54436151


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




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


    POTLOK:  cpu time      2.5342: real time      2.5487
    SETDIJ:  cpu time      0.0104: real time      0.0104
     EDDAV:  cpu time    168.2916: real time    169.6815
 BZINTS: Fermi energy:   -4.655540;  240.000000 electrons
         Band energy:-0.299217E+04;  BLOECHL correction:   -0.004378
       DOS:  cpu time      0.0173: real time      0.0173
    CHARGE:  cpu time     10.7365: real time     10.8049
    MIXING:  cpu time      0.1137: real time      0.1144
    --------------------------------------------
      LOOP:  cpu time    181.7037: real time    183.1773

 eigenvalue-minimisations  :  3288
 total energy-change (2. order) :-0.7230665E-05  (-0.7470424E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0591437 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.315611      0.000000     -0.622548 electrons x Angstroem
 Tr[quadrupol]     -2929.126659

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.123374 eV
 added-field ion interaction         24.768374 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54287E-01    rms(broyden)= 0.54287E-01
  rms(prec ) = 0.56160E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8801
  3.6032  1.4267  1.4267  1.4581  0.7663  0.7663  0.6589  0.0252  0.3141  0.3141
  0.2852  0.2852  0.1112

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.48545471
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266485.96773250
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.11238280
  PAW double counting   =     21636.07339141   -21685.97941142
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2992.17453789
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.54436874 eV

  energy without entropy =     -476.54436874  energy(sigma->0) =     -476.54436874


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




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


    POTLOK:  cpu time      2.5217: real time      2.5355
    SETDIJ:  cpu time      0.0104: real time      0.0105
     EDDAV:  cpu time    184.0553: real time    185.5686
 BZINTS: Fermi energy:   -4.648837;  240.000000 electrons
         Band energy:-0.299307E+04;  BLOECHL correction:   -0.004725
       DOS:  cpu time      0.0181: real time      0.0181
    CHARGE:  cpu time     10.8035: real time     10.8707
    MIXING:  cpu time      0.1188: real time      0.1194
    --------------------------------------------
      LOOP:  cpu time    197.5277: real time    199.1228

 eigenvalue-minimisations  :  3656
 total energy-change (2. order) :-0.1210132E-01  (-0.2655606E-02)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0319151 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.324243      0.000000     -0.626633 electrons x Angstroem
 Tr[quadrupol]     -2929.342967

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.124998 eV
 added-field ion interaction         24.930892 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24244E+00    rms(broyden)= 0.24244E+00
  rms(prec ) = 0.26721E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8192
  3.6080  1.4443  1.4443  1.4040  0.7705  0.7705  0.6577  0.3141  0.3141  0.0252
  0.2752  0.2752  0.1429  0.0226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.64634836
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266485.23487313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10359215
  PAW double counting   =     21635.40644298   -21685.31149586
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2993.07256872
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.55647006 eV

  energy without entropy =     -476.55647006  energy(sigma->0) =     -476.55647006


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




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


    POTLOK:  cpu time      2.5288: real time      2.5433
    SETDIJ:  cpu time      0.0103: real time      0.0103
     EDDAV:  cpu time    163.9017: real time    165.2612
 BZINTS: Fermi energy:   -4.648306;  240.000000 electrons
         Band energy:-0.299307E+04;  BLOECHL correction:   -0.003569
       DOS:  cpu time      0.0170: real time      0.0172
    CHARGE:  cpu time     10.7365: real time     10.8032
    MIXING:  cpu time      0.1301: real time      0.1312
    --------------------------------------------
      LOOP:  cpu time    177.3243: real time    178.7663

 eigenvalue-minimisations  :  3160
 total energy-change (2. order) : 0.2646655E-04  (-0.3096788E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0307536 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.324809      0.000000     -0.626901 electrons x Angstroem
 Tr[quadrupol]     -2929.354748

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125105 eV
 added-field ion interaction         24.941551 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25175E+00    rms(broyden)= 0.25175E+00
  rms(prec ) = 0.27808E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7706
  3.2196  1.4628  1.4628  1.3106  0.7918  0.7918  0.6662  0.3141  0.3141  0.0252
  0.3199  0.2280  0.2280  0.2124  0.2124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.65690012
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266485.24285927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10312490
  PAW double counting   =     21635.34948000   -21685.25442805
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2993.07474546
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.55644359 eV

  energy without entropy =     -476.55644359  energy(sigma->0) =     -476.55644359


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




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


    POTLOK:  cpu time      2.5421: real time      2.5564
    SETDIJ:  cpu time      0.0104: real time      0.0105
     EDDAV:  cpu time    169.7964: real time    171.2542
 BZINTS: Fermi energy:   -4.650839;  240.000000 electrons
         Band energy:-0.299309E+04;  BLOECHL correction:   -0.003456
       DOS:  cpu time      0.0183: real time      0.0184
    CHARGE:  cpu time     10.8392: real time     10.9104
    MIXING:  cpu time      0.1278: real time      0.1285
    --------------------------------------------
      LOOP:  cpu time    183.3343: real time    184.8784

 eigenvalue-minimisations  :  3352
 total energy-change (2. order) : 0.2566196E-02  (-0.3188589E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0491138 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.322762      0.000000     -0.625932 electrons x Angstroem
 Tr[quadrupol]     -2929.312546

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.124719 eV
 added-field ion interaction         24.903000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15287E+00    rms(broyden)= 0.15287E+00
  rms(prec ) = 0.15911E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7375
  3.8185  1.3457  1.3457  0.7635  0.7635  0.6557  0.6557  0.4789  0.4789  0.3141
  0.3141  0.0252  0.2770  0.1909  0.1909  0.1824

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.61873577
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266485.19059544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10268158
  PAW double counting   =     21635.33864872   -21685.24357844
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2993.08585375
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.55387740 eV

  energy without entropy =     -476.55387740  energy(sigma->0) =     -476.55387740


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




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


    POTLOK:  cpu time      2.5344: real time      2.5497
    SETDIJ:  cpu time      0.0103: real time      0.0104
     EDDAV:  cpu time    166.2076: real time    167.6504
 BZINTS: Fermi energy:   -4.656000;  240.000000 electrons
         Band energy:-0.299273E+04;  BLOECHL correction:   -0.003143
       DOS:  cpu time      0.0182: real time      0.0183
    CHARGE:  cpu time     10.7392: real time     10.8211
    MIXING:  cpu time      0.1339: real time      0.1347
    --------------------------------------------
      LOOP:  cpu time    179.6436: real time    181.1845

 eigenvalue-minimisations  :  3248
 total energy-change (2. order) : 0.6965365E-02  (-0.8529167E-03)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0592135 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.320045      0.000000     -0.624646 electrons x Angstroem
 Tr[quadrupol]     -2929.203275

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.124207 eV
 added-field ion interaction         24.851846 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.85664E-01    rms(broyden)= 0.85663E-01
  rms(prec ) = 0.87501E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6339
  2.4275  1.1044  1.1044  0.8798  0.8798  0.6843  0.6843  0.6392  0.6392  0.3141
  0.3141  0.0252  0.2611  0.2611  0.1826  0.1826  0.1920

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.56809359
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266485.48122658
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09941371
  PAW double counting   =     21635.21626602   -21685.12099151
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2992.73455143
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.54691203 eV

  energy without entropy =     -476.54691203  energy(sigma->0) =     -476.54691203


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




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


    POTLOK:  cpu time      2.5715: real time      2.5868
    SETDIJ:  cpu time      0.0104: real time      0.0105
     EDDAV:  cpu time    173.8756: real time    175.3079
 BZINTS: Fermi energy:   -4.649666;  240.000000 electrons
         Band energy:-0.299135E+04;  BLOECHL correction:   -0.005937
       DOS:  cpu time      0.0173: real time      0.0174
    CHARGE:  cpu time     10.8459: real time     10.9138
    MIXING:  cpu time      0.1381: real time      0.1391
    --------------------------------------------
      LOOP:  cpu time    187.4589: real time    188.9755

 eigenvalue-minimisations  :  3424
 total energy-change (2. order) : 0.5045432E-02  (-0.1054926E-02)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0566311 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.310154      0.000000     -0.619966 electrons x Angstroem
 Tr[quadrupol]     -2928.904311

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.122352 eV
 added-field ion interaction         24.665646 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35337E-01    rms(broyden)= 0.35332E-01
  rms(prec ) = 0.41838E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6620
  1.6245  1.6245  1.5366  1.0278  1.0278  0.8176  0.8176  0.6017  0.6017  0.3141
  0.3141  0.4142  0.0252  0.3037  0.3037  0.1942  0.1832  0.1832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.38374850
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266486.68405131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10835979
  PAW double counting   =     21635.88196085   -21685.78685427
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2991.35111432
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.54186660 eV

  energy without entropy =     -476.54186660  energy(sigma->0) =     -476.54186660


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




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


    POTLOK:  cpu time      2.5470: real time      2.5610
    SETDIJ:  cpu time      0.0103: real time      0.0103
     EDDAV:  cpu time    156.7377: real time    158.0636
 BZINTS: Fermi energy:   -4.655122;  240.000000 electrons
         Band energy:-0.299185E+04;  BLOECHL correction:   -0.005408
       DOS:  cpu time      0.0169: real time      0.0170
    CHARGE:  cpu time     10.7811: real time     10.8513
    MIXING:  cpu time      0.1461: real time      0.1471
    --------------------------------------------
      LOOP:  cpu time    170.2391: real time    171.6502

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) :-0.3382963E-03  (-0.1473491E-03)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0583923 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.312537      0.000000     -0.621093 electrons x Angstroem
 Tr[quadrupol]     -2928.982550

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.122798 eV
 added-field ion interaction         24.710509 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22931E-01    rms(broyden)= 0.22931E-01
  rms(prec ) = 0.27407E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6830
  1.8602  1.6943  1.6943  1.0393  1.0393  0.7687  0.7687  0.7400  0.7400  0.0252
  0.3141  0.3141  0.4081  0.3519  0.3519  0.3032  0.1953  0.1838  0.1838

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.42816507
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266486.22407828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10161463
  PAW double counting   =     21635.42254443   -21685.32676717
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2991.84976775
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.54220490 eV

  energy without entropy =     -476.54220490  energy(sigma->0) =     -476.54220490


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




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


    POTLOK:  cpu time      2.5500: real time      2.5647
    SETDIJ:  cpu time      0.0106: real time      0.0106
     EDDAV:  cpu time    168.9181: real time    170.3061
 BZINTS: Fermi energy:   -4.655565;  240.000000 electrons
         Band energy:-0.299204E+04;  BLOECHL correction:   -0.005282
       DOS:  cpu time      0.0169: real time      0.0171
    CHARGE:  cpu time     10.9392: real time     11.0205
    MIXING:  cpu time      0.2467: real time      0.2480
    --------------------------------------------
      LOOP:  cpu time    182.6814: real time    184.1669

 eigenvalue-minimisations  :  3280
 total energy-change (2. order) :-0.7088605E-03  (-0.1404939E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0582471 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.314336      0.000000     -0.621945 electrons x Angstroem
 Tr[quadrupol]     -2929.010191

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.123135 eV
 added-field ion interaction         24.744381 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24032E-01    rms(broyden)= 0.24032E-01
  rms(prec ) = 0.29154E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6930
  1.8576  1.8013  1.8013  1.0314  1.0314  1.0246  0.6505  0.6505  0.6659  0.5063
  0.5063  0.5027  0.3141  0.3141  0.0252  0.3068  0.3068  0.1956  0.1834  0.1834

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.46170041
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266486.06233375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09714742
  PAW double counting   =     21635.10185804   -21685.00577781
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2992.04159223
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.54291376 eV

  energy without entropy =     -476.54291376  energy(sigma->0) =     -476.54291376


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




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


    POTLOK:  cpu time      2.5850: real time      2.6134
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time    152.8008: real time    154.0771
 BZINTS: Fermi energy:   -4.656856;  240.000000 electrons
         Band energy:-0.299188E+04;  BLOECHL correction:   -0.005990
       DOS:  cpu time      0.0171: real time      0.0172
    CHARGE:  cpu time     10.7655: real time     10.8338
    MIXING:  cpu time      0.1577: real time      0.1591
    --------------------------------------------
      LOOP:  cpu time    166.3370: real time    167.7117

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) : 0.1603956E-02  ( 0.2464448E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0648397 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.310294      0.000000     -0.620032 electrons x Angstroem
 Tr[quadrupol]     -2928.911781

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.122378 eV
 added-field ion interaction         24.668271 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14311E-01    rms(broyden)= 0.14310E-01
  rms(prec ) = 0.17253E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6808
  2.4235  1.5266  1.5266  1.0975  0.9932  0.9932  0.5536  0.5536  0.7026  0.6170
  0.6170  0.3141  0.3141  0.5029  0.0252  0.3269  0.3230  0.3230  0.1956  0.1835
  0.1835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.38634731
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266486.14954682
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09826474
  PAW double counting   =     21635.12049793   -21685.02459552
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2991.87836160
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.54130980 eV

  energy without entropy =     -476.54130980  energy(sigma->0) =     -476.54130980


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




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


    POTLOK:  cpu time      2.5464: real time      2.5608
    SETDIJ:  cpu time      0.0105: real time      0.0106
     EDDAV:  cpu time    142.5720: real time    143.7297
 BZINTS: Fermi energy:   -4.656103;  240.000000 electrons
         Band energy:-0.299200E+04;  BLOECHL correction:   -0.005908
       DOS:  cpu time      0.0174: real time      0.0174
    CHARGE:  cpu time     10.8608: real time     10.9310
    MIXING:  cpu time      0.1638: real time      0.1650
    --------------------------------------------
      LOOP:  cpu time    156.1709: real time    157.4145

 eigenvalue-minimisations  :  2608
 total energy-change (2. order) :-0.6733442E-03  (-0.6181463E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0605232 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.312412      0.000000     -0.621034 electrons x Angstroem
 Tr[quadrupol]     -2928.962569

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.122774 eV
 added-field ion interaction         24.708151 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15820E-01    rms(broyden)= 0.15820E-01
  rms(prec ) = 0.19178E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6564
  2.3747  1.5334  1.5334  1.1845  0.9854  0.9854  0.5391  0.5391  0.6658  0.6096
  0.6096  0.3141  0.3141  0.5001  0.0252  0.3689  0.3300  0.3300  0.1835  0.1835
  0.1956  0.1360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.42583098
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266486.07122524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09708139
  PAW double counting   =     21635.07523194   -21684.97920072
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2991.99578565
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.54198315 eV

  energy without entropy =     -476.54198315  energy(sigma->0) =     -476.54198315


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




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


    POTLOK:  cpu time      2.5572: real time      2.5738
    SETDIJ:  cpu time      0.0104: real time      0.0105
     EDDAV:  cpu time    140.4606: real time    141.5814
 BZINTS: Fermi energy:   -4.656401;  240.000000 electrons
         Band energy:-0.299196E+04;  BLOECHL correction:   -0.005909
       DOS:  cpu time      0.0171: real time      0.0171
    CHARGE:  cpu time     10.7527: real time     10.8194
    MIXING:  cpu time      0.1722: real time      0.1735
    --------------------------------------------
      LOOP:  cpu time    153.9702: real time    155.1757

 eigenvalue-minimisations  :  2528
 total energy-change (2. order) : 0.2277345E-03  (-0.3810457E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0608916 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.311836      0.000000     -0.620761 electrons x Angstroem
 Tr[quadrupol]     -2928.949066

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.122667 eV
 added-field ion interaction         24.697298 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13542E-01    rms(broyden)= 0.13542E-01
  rms(prec ) = 0.17099E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6455
  2.1997  1.5693  1.5693  1.1961  0.9905  0.9905  0.4234  0.5509  0.5509  0.6646
  0.5893  0.5893  0.5047  0.3141  0.3141  0.0252  0.3808  0.3423  0.3423  0.1957
  0.1835  0.1835  0.1765

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.41508628
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266486.09404377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09741066
  PAW double counting   =     21635.08979592   -21684.99378906
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2991.96229959
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.54175541 eV

  energy without entropy =     -476.54175541  energy(sigma->0) =     -476.54175541


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




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


    POTLOK:  cpu time      2.5484: real time      2.5639
    SETDIJ:  cpu time      0.0105: real time      0.0105
     EDDAV:  cpu time    132.6011: real time    133.6818
 BZINTS: Fermi energy:   -4.655781;  240.000000 electrons
         Band energy:-0.299187E+04;  BLOECHL correction:   -0.005909
       DOS:  cpu time      0.0171: real time      0.0171
    CHARGE:  cpu time     10.8565: real time     10.9287
    MIXING:  cpu time      0.1786: real time      0.1798
    --------------------------------------------
      LOOP:  cpu time    146.2122: real time    147.3818

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) : 0.9827579E-04  (-0.2988419E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0608137 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.311371      0.000000     -0.620542 electrons x Angstroem
 Tr[quadrupol]     -2928.933959

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.122580 eV
 added-field ion interaction         24.688558 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13907E-01    rms(broyden)= 0.13907E-01
  rms(prec ) = 0.17411E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6729
  2.7853  1.4168  1.4168  1.2037  0.9854  0.9854  0.6843  0.6843  0.5149  0.5149
  0.5753  0.5753  0.6145  0.3141  0.3141  0.0252  0.5422  0.1957  0.3622  0.3622
  0.3996  0.3099  0.1835  0.1835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.40643229
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266486.17725365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09844123
  PAW double counting   =     21635.15910462   -21685.06318239
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2991.87128340
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.54165714 eV

  energy without entropy =     -476.54165714  energy(sigma->0) =     -476.54165714


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




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


    POTLOK:  cpu time      2.5485: real time      2.5644
    SETDIJ:  cpu time      0.0102: real time      0.0103
     EDDAV:  cpu time    122.8142: real time    123.8124
 BZINTS: Fermi energy:   -4.655840;  240.000000 electrons
         Band energy:-0.299189E+04;  BLOECHL correction:   -0.005918
       DOS:  cpu time      0.0172: real time      0.0172
    CHARGE:  cpu time     10.7915: real time     10.8599
    MIXING:  cpu time      0.1921: real time      0.1930
    --------------------------------------------
      LOOP:  cpu time    136.3738: real time    137.4572

 eigenvalue-minimisations  :  2080
 total energy-change (2. order) :-0.2838625E-04  (-0.4805060E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0607890 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.311469      0.000000     -0.620588 electrons x Angstroem
 Tr[quadrupol]     -2928.938046

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.122598 eV
 added-field ion interaction         24.690401 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14113E-01    rms(broyden)= 0.14113E-01
  rms(prec ) = 0.17586E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6789
  3.0627  1.3528  1.3528  1.1693  0.8554  0.8554  0.9915  0.9915  0.6567  0.5381
  0.5381  0.5808  0.5808  0.3141  0.3141  0.1957  0.0252  0.4662  0.4006  0.4006
  0.1835  0.1835  0.3736  0.2949  0.2949

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.40825713
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266486.16229141
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09832544
  PAW double counting   =     21635.15635693   -21685.06042478
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2991.88799299
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.54168552 eV

  energy without entropy =     -476.54168552  energy(sigma->0) =     -476.54168552


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




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


    POTLOK:  cpu time      2.5549: real time      2.5690
    SETDIJ:  cpu time      0.0105: real time      0.0106
     EDDAV:  cpu time    131.4381: real time    132.5217
 BZINTS: Fermi energy:   -4.655880;  240.000000 electrons
         Band energy:-0.299190E+04;  BLOECHL correction:   -0.005959
       DOS:  cpu time      0.0161: real time      0.0161
    CHARGE:  cpu time     10.7979: real time     10.8729
    MIXING:  cpu time      0.1940: real time      0.1956
    --------------------------------------------
      LOOP:  cpu time    145.0114: real time    146.1860

 eigenvalue-minimisations  :  2360
 total energy-change (2. order) :-0.5236452E-05  (-0.5469712E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0608036 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.311470      0.000000     -0.620588 electrons x Angstroem
 Tr[quadrupol]     -2928.943995

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.122598 eV
 added-field ion interaction         24.690410 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14649E-01    rms(broyden)= 0.14649E-01
  rms(prec ) = 0.18025E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6563
  3.0761  1.3625  1.3625  1.1676  0.8626  0.8626  0.9921  0.9921  0.6559  0.5399
  0.5399  0.5821  0.5821  0.3141  0.3141  0.1957  0.0252  0.4684  0.3866  0.3866
  0.1835  0.1835  0.3756  0.2808  0.2808  0.0900

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.40826649
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266486.14796667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09817816
  PAW double counting   =     21635.19185911   -21685.09589443
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2991.90221758
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.54169076 eV

  energy without entropy =     -476.54169076  energy(sigma->0) =     -476.54169076


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




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


    POTLOK:  cpu time      2.5565: real time      2.5714
    SETDIJ:  cpu time      0.0104: real time      0.0104
     EDDAV:  cpu time    129.6058: real time    130.6960
 BZINTS: Fermi energy:   -4.655950;  240.000000 electrons
         Band energy:-0.299191E+04;  BLOECHL correction:   -0.005946
       DOS:  cpu time      0.0174: real time      0.0174
    CHARGE:  cpu time     10.9528: real time     11.0235
    MIXING:  cpu time      0.2069: real time      0.2090
    --------------------------------------------
      LOOP:  cpu time    143.3498: real time    144.5277

 eigenvalue-minimisations  :  2320
 total energy-change (2. order) : 0.3859765E-05  (-0.2196432E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0608221 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.311485      0.000000     -0.620595 electrons x Angstroem
 Tr[quadrupol]     -2928.942147

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.122601 eV
 added-field ion interaction         24.690698 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14366E-01    rms(broyden)= 0.14366E-01
  rms(prec ) = 0.17784E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7484
  3.4889  1.7283  1.7283  1.0225  1.0225  1.1810  0.9858  0.9858  0.7280  0.7280
  0.6289  0.5952  0.5952  0.5577  0.5577  0.4963  0.4963  0.3141  0.3141  0.0252
  0.4559  0.3541  0.3276  0.3276  0.1957  0.1835  0.1835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.40855134
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266486.14408122
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09811075
  PAW double counting   =     21635.17787190   -21685.08190401
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2991.90631982
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.54168690 eV

  energy without entropy =     -476.54168690  energy(sigma->0) =     -476.54168690


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




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


    POTLOK:  cpu time      2.5477: real time      2.5621
    SETDIJ:  cpu time      0.0105: real time      0.0105
     EDDAV:  cpu time    127.4371: real time    128.4873
 BZINTS: Fermi energy:   -4.656189;  240.000000 electrons
         Band energy:-0.299194E+04;  BLOECHL correction:   -0.005991
       DOS:  cpu time      0.0167: real time      0.0168
    CHARGE:  cpu time     11.0865: real time     11.1560
    MIXING:  cpu time      0.2309: real time      0.2325
    --------------------------------------------
      LOOP:  cpu time    141.3294: real time    142.4653

 eigenvalue-minimisations  :  2232
 total energy-change (2. order) :-0.2268352E-04  ( 0.1678931E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0609563 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.311598      0.000000     -0.620649 electrons x Angstroem
 Tr[quadrupol]     -2928.957898

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.122622 eV
 added-field ion interaction         24.692823 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14284E-01    rms(broyden)= 0.14284E-01
  rms(prec ) = 0.17685E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9097
  4.3747  4.3747  1.4722  1.4722  1.0976  1.0976  1.0372  1.0372  1.0429  0.7782
  0.7782  0.7388  0.7388  0.6128  0.6128  0.5075  0.5075  0.3141  0.3141  0.0252
  0.1957  0.5134  0.4503  0.3291  0.3291  0.3536  0.1835  0.1835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.41065536
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266486.11153792
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09791191
  PAW double counting   =     21635.16074622   -21685.06477199
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2991.94079733
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.54170958 eV

  energy without entropy =     -476.54170958  energy(sigma->0) =     -476.54170958


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




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


    POTLOK:  cpu time      2.7042: real time      2.7203
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time    144.5488: real time    145.7209
 BZINTS: Fermi energy:   -4.654147;  240.000000 electrons
         Band energy:-0.299171E+04;  BLOECHL correction:   -0.005418
       DOS:  cpu time      0.0170: real time      0.0171
    CHARGE:  cpu time     10.7946: real time     10.8665
    MIXING:  cpu time      0.2216: real time      0.2235
    --------------------------------------------
      LOOP:  cpu time    158.2979: real time    159.5600

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.1367542E-03  ( 0.3153418E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0579510 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.310845      0.000000     -0.620293 electrons x Angstroem
 Tr[quadrupol]     -2928.844796

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.122482 eV
 added-field ion interaction         24.678657 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25660E-01    rms(broyden)= 0.25660E-01
  rms(prec ) = 0.30964E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9264
  4.7004  4.7004  1.0984  1.0984  1.3252  1.3252  1.2034  1.2034  0.8922  0.8922
  0.8349  0.7799  0.7799  0.6975  0.5883  0.5883  0.5105  0.5105  0.3141  0.3141
  0.0252  0.1957  0.4537  0.4537  0.3292  0.3292  0.3537  0.1835  0.1835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.39662978
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266486.33305406
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09928970
  PAW double counting   =     21635.26786741   -21685.17200033
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2991.70666300
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.54184634 eV

  energy without entropy =     -476.54184634  energy(sigma->0) =     -476.54184634


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




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


    POTLOK:  cpu time      2.5822: real time      2.5993
    SETDIJ:  cpu time      0.0105: real time      0.0105
     EDDAV:  cpu time    170.8871: real time    172.2881
 BZINTS: Fermi energy:   -4.652744;  240.000000 electrons
         Band energy:-0.299122E+04;  BLOECHL correction:   -0.005493
       DOS:  cpu time      0.0170: real time      0.0171
    CHARGE:  cpu time     10.8322: real time     10.9000
    MIXING:  cpu time      0.2336: real time      0.2351
    --------------------------------------------
      LOOP:  cpu time    184.5626: real time    186.0500

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) : 0.1209053E-02  (-0.2084368E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0622085 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.306077      0.000000     -0.618037 electrons x Angstroem
 Tr[quadrupol]     -2928.665905

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.121592 eV
 added-field ion interaction         24.588893 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13813E-01    rms(broyden)= 0.13813E-01
  rms(prec ) = 0.14709E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8824
  4.0983  4.0983  1.3331  1.3331  1.1001  1.1001  1.1276  1.1276  0.9361  0.9361
  0.9379  0.9379  0.7581  0.7581  0.5763  0.5763  0.5141  0.5141  0.3141  0.3141
  0.0252  0.1957  0.4960  0.4960  0.4923  0.3290  0.3290  0.3510  0.1835  0.1835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.30775500
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266486.73023045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10304946
  PAW double counting   =     21635.31906852   -21685.22367709
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2991.22268688
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.54063728 eV

  energy without entropy =     -476.54063728  energy(sigma->0) =     -476.54063728


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




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


    POTLOK:  cpu time      2.5996: real time      2.6151
    SETDIJ:  cpu time      0.0139: real time      0.0141
     EDDAV:  cpu time    151.7509: real time    153.0214
 BZINTS: Fermi energy:   -4.653119;  240.000000 electrons
         Band energy:-0.299118E+04;  BLOECHL correction:   -0.005581
       DOS:  cpu time      0.0173: real time      0.0174
    CHARGE:  cpu time     10.7686: real time     10.8433
    MIXING:  cpu time      0.2396: real time      0.2410
    --------------------------------------------
      LOOP:  cpu time    165.3899: real time    166.7522

 eigenvalue-minimisations  :  2848
 total energy-change (2. order) : 0.9713353E-04  ( 0.6194878E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0663222 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.304911      0.000000     -0.617485 electrons x Angstroem
 Tr[quadrupol]     -2928.672196

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.121375 eV
 added-field ion interaction         24.566931 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15582E-01    rms(broyden)= 0.15582E-01
  rms(prec ) = 0.19562E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8919
  4.4085  4.4085  1.1004  1.1004  1.3042  1.3042  1.2690  1.2023  1.2023  0.9118
  0.9118  0.7780  0.7780  0.7104  0.5804  0.5804  0.5134  0.5134  0.1957  0.3141
  0.3141  0.0252  0.4976  0.4488  0.4488  0.4477  0.3554  0.3292  0.3292  0.1835
  0.1835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.28600995
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266486.74904656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10351552
  PAW double counting   =     21635.29394461   -21685.19859829
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2991.18244954
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.54054015 eV

  energy without entropy =     -476.54054015  energy(sigma->0) =     -476.54054015


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




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


    POTLOK:  cpu time      2.5732: real time      2.5880
    SETDIJ:  cpu time      0.0105: real time      0.0105
     EDDAV:  cpu time    141.6710: real time    142.8523
 BZINTS: Fermi energy:   -4.650498;  240.000000 electrons
         Band energy:-0.299097E+04;  BLOECHL correction:   -0.005426
       DOS:  cpu time      0.0174: real time      0.0174
    CHARGE:  cpu time     10.8033: real time     10.8742
    MIXING:  cpu time      0.2475: real time      0.2489
    --------------------------------------------
      LOOP:  cpu time    155.3228: real time    156.5914

 eigenvalue-minimisations  :  2592
 total energy-change (2. order) :-0.1697358E-03  ( 0.2148062E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0618656 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.305100      0.000000     -0.617574 electrons x Angstroem
 Tr[quadrupol]     -2928.633531

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.121410 eV
 added-field ion interaction         24.570496 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16416E-01    rms(broyden)= 0.16416E-01
  rms(prec ) = 0.17860E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8963
  3.8813  3.8813  1.8401  1.5700  1.5700  1.0997  1.0997  1.3190  1.3190  0.9423
  0.9423  0.7409  0.7409  0.7156  0.6706  0.6706  0.5870  0.5870  0.5132  0.5132
  0.0252  0.3141  0.3141  0.1957  0.1835  0.1835  0.4468  0.4468  0.3291  0.3291
  0.3550  0.3550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.28954000
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266486.96115098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10451103
  PAW double counting   =     21635.31076891   -21685.21549901
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2990.97496399
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.54070989 eV

  energy without entropy =     -476.54070989  energy(sigma->0) =     -476.54070989


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




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


    POTLOK:  cpu time      2.5904: real time      2.6052
    SETDIJ:  cpu time      0.0105: real time      0.0105
     EDDAV:  cpu time    141.2037: real time    142.3743
 BZINTS: Fermi energy:   -4.650679;  240.000000 electrons
         Band energy:-0.299108E+04;  BLOECHL correction:   -0.005607
       DOS:  cpu time      0.0169: real time      0.0170
    CHARGE:  cpu time     10.8028: real time     10.8786
    MIXING:  cpu time      0.2600: real time      0.2614
    --------------------------------------------
      LOOP:  cpu time    154.8843: real time    156.1469

 eigenvalue-minimisations  :  2608
 total energy-change (2. order) :-0.2249060E-03  ( 0.3433765E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0610312 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.306325      0.000000     -0.618154 electrons x Angstroem
 Tr[quadrupol]     -2928.696583

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.121638 eV
 added-field ion interaction         24.593559 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19927E-01    rms(broyden)= 0.19927E-01
  rms(prec ) = 0.22316E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8920
  3.9072  3.9072  1.6037  1.6037  1.7041  1.0999  1.0999  1.3336  1.3336  0.9694
  0.9694  0.8287  0.7557  0.7557  0.6909  0.6909  0.5887  0.5887  0.5126  0.5126
  0.1957  0.0252  0.3141  0.3141  0.1835  0.1835  0.4882  0.4568  0.4029  0.4029
  0.3292  0.3292  0.3536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.31237473
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266486.87786357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10371229
  PAW double counting   =     21635.29961718   -21685.20420651
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2991.08065307
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.54093479 eV

  energy without entropy =     -476.54093479  energy(sigma->0) =     -476.54093479


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




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


    POTLOK:  cpu time      2.5839: real time      2.5984
    SETDIJ:  cpu time      0.0104: real time      0.0105
     EDDAV:  cpu time    147.2476: real time    148.4709
 BZINTS: Fermi energy:   -4.651500;  240.000000 electrons
         Band energy:-0.299115E+04;  BLOECHL correction:   -0.005675
       DOS:  cpu time      0.0167: real time      0.0167
    CHARGE:  cpu time     10.8386: real time     10.9068
    MIXING:  cpu time      0.2665: real time      0.2678
    --------------------------------------------
      LOOP:  cpu time    160.9638: real time    162.2712

 eigenvalue-minimisations  :  2704
 total energy-change (2. order) : 0.2793211E-04  (-0.3002684E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0610396 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.306962      0.000000     -0.618455 electrons x Angstroem
 Tr[quadrupol]     -2928.735196

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.121757 eV
 added-field ion interaction         24.605548 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17907E-01    rms(broyden)= 0.17907E-01
  rms(prec ) = 0.20222E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9099
  3.7952  3.7952  1.7693  1.7693  1.0996  1.0996  1.4489  1.4489  1.5209  0.9737
  0.9737  0.9882  0.9882  0.8840  0.1957  0.6943  0.6943  0.5864  0.5864  0.5128
  0.5128  0.0252  0.3141  0.3141  0.6396  0.6396  0.1835  0.1835  0.4360  0.4360
  0.3292  0.3292  0.4148  0.3542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.32424563
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266486.82064858
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10361093
  PAW double counting   =     21635.27710043   -21685.18159278
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2991.14970665
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.54090686 eV

  energy without entropy =     -476.54090686  energy(sigma->0) =     -476.54090686


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




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


    POTLOK:  cpu time      2.5816: real time      2.5964
    SETDIJ:  cpu time      0.0103: real time      0.0103
     EDDAV:  cpu time    141.7605: real time    142.9338
 BZINTS: Fermi energy:   -4.652452;  240.000000 electrons
         Band energy:-0.299113E+04;  BLOECHL correction:   -0.005721
       DOS:  cpu time      0.0170: real time      0.0170
    CHARGE:  cpu time     10.7687: real time     10.8393
    MIXING:  cpu time      0.2854: real time      0.2867
    --------------------------------------------
      LOOP:  cpu time    155.4234: real time    156.6835

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) : 0.2254899E-03  (-0.1010489E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0646009 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.306553      0.000000     -0.618262 electrons x Angstroem
 Tr[quadrupol]     -2928.758152

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.121681 eV
 added-field ion interaction         24.597849 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10874E-01    rms(broyden)= 0.10873E-01
  rms(prec ) = 0.12691E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9040
  3.7526  3.7526  1.7107  1.7107  1.0995  1.0995  1.4738  1.4738  1.3768  1.3768
  0.9981  0.9981  0.9846  0.9846  0.5864  0.5864  0.6518  0.6518  0.6621  0.6621
  0.5128  0.5128  0.1957  0.3141  0.3141  0.0252  0.1835  0.1835  0.5248  0.4240
  0.4240  0.4221  0.3292  0.3292  0.3543

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.31662317
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266486.83657599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10393445
  PAW double counting   =     21635.22233465   -21685.12673728
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2991.12634453
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.54068137 eV

  energy without entropy =     -476.54068137  energy(sigma->0) =     -476.54068137


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




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


    POTLOK:  cpu time      2.5884: real time      2.6028
    SETDIJ:  cpu time      0.0104: real time      0.0105
     EDDAV:  cpu time    139.0234: real time    140.5553
 BZINTS: Fermi energy:   -4.651820;  240.000000 electrons
         Band energy:-0.299109E+04;  BLOECHL correction:   -0.005694
       DOS:  cpu time      0.0163: real time      0.0164
    CHARGE:  cpu time     10.8148: real time     10.8817
    MIXING:  cpu time      0.2892: real time      0.2907
    --------------------------------------------
      LOOP:  cpu time    152.7426: real time    154.3573

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) :-0.1666744E-03  (-0.7031758E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0610759 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.307105      0.000000     -0.618523 electrons x Angstroem
 Tr[quadrupol]     -2928.766772

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.121784 eV
 added-field ion interaction         24.608242 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15572E-01    rms(broyden)= 0.15572E-01
  rms(prec ) = 0.17907E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9152
  3.7171  3.7171  2.0944  1.7081  1.7081  1.7143  1.7143  1.0994  1.0994  1.1382
  1.1382  0.9349  0.9349  0.1957  0.0252  0.3141  0.3141  0.5128  0.5128  0.5865
  0.5865  0.6581  0.6581  0.6805  0.6805  0.6439  0.5951  0.5951  0.1835  0.1835
  0.4428  0.4428  0.3292  0.3292  0.4026  0.3546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.32691276
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266486.88163812
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10363465
  PAW double counting   =     21635.16374047   -21685.06812074
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2991.09146122
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.54084804 eV

  energy without entropy =     -476.54084804  energy(sigma->0) =     -476.54084804


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




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


    POTLOK:  cpu time      2.5817: real time      2.5967
    SETDIJ:  cpu time      0.0104: real time      0.0105
     EDDAV:  cpu time    134.0616: real time    135.1529
 BZINTS: Fermi energy:   -4.651870;  240.000000 electrons
         Band energy:-0.299104E+04;  BLOECHL correction:   -0.005789
       DOS:  cpu time      0.0166: real time      0.0167
    CHARGE:  cpu time     10.8199: real time     10.8883
    MIXING:  cpu time      0.3045: real time      0.3061
    --------------------------------------------
      LOOP:  cpu time    147.7948: real time    148.9710

 eigenvalue-minimisations  :  2408
 total energy-change (2. order) : 0.7790784E-04  (-0.7800355E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0642071 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.306529      0.000000     -0.618250 electrons x Angstroem
 Tr[quadrupol]     -2928.777860

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.121676 eV
 added-field ion interaction         24.597399 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11685E-01    rms(broyden)= 0.11685E-01
  rms(prec ) = 0.12732E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9115
  3.7103  3.7103  1.9854  1.7011  1.7011  1.8123  1.8123  1.0994  1.0994  1.1871
  1.1871  0.9203  0.9203  0.7344  0.7344  0.7326  0.7326  0.5875  0.5875  0.6643
  0.5127  0.5127  0.1957  0.3141  0.3141  0.0252  0.5780  0.5780  0.1835  0.1835
  0.4487  0.4487  0.3292  0.3292  0.4357  0.3584  0.3584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.31617724
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266486.91917986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10407213
  PAW double counting   =     21635.25532458   -21685.15961807
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2991.04363031
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.54077014 eV

  energy without entropy =     -476.54077014  energy(sigma->0) =     -476.54077014


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




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


    POTLOK:  cpu time      2.5781: real time      2.5931
    SETDIJ:  cpu time      0.0105: real time      0.0105
     EDDAV:  cpu time    129.9041: real time    131.0110
 BZINTS: Fermi energy:   -4.651627;  240.000000 electrons
         Band energy:-0.299101E+04;  BLOECHL correction:   -0.005804
       DOS:  cpu time      0.0173: real time      0.0174
    CHARGE:  cpu time     10.8138: real time     10.8842
    MIXING:  cpu time      0.3099: real time      0.3114
    --------------------------------------------
      LOOP:  cpu time    143.6336: real time    144.8277

 eigenvalue-minimisations  :  2280
 total energy-change (2. order) :-0.3665385E-04  (-0.5598376E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0638878 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.306665      0.000000     -0.618314 electrons x Angstroem
 Tr[quadrupol]     -2928.779251

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.121702 eV
 added-field ion interaction         24.599948 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12155E-01    rms(broyden)= 0.12155E-01
  rms(prec ) = 0.12881E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9088
  3.7059  3.7059  1.9421  1.9421  1.6993  1.6993  1.9191  1.0994  1.0994  1.2189
  1.2189  0.9267  0.9267  0.1957  0.7416  0.7416  0.0252  0.3141  0.3141  0.5878
  0.5878  0.5128  0.5128  0.7080  0.7080  0.6497  0.6373  0.6373  0.1835  0.1835
  0.4488  0.4488  0.4360  0.4360  0.3292  0.3292  0.4066  0.3546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.31870101
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266486.95747506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10412103
  PAW double counting   =     21635.20777947   -21685.11208779
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2991.00792961
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.54080679 eV

  energy without entropy =     -476.54080679  energy(sigma->0) =     -476.54080679


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




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


    POTLOK:  cpu time      2.5765: real time      2.5916
    SETDIJ:  cpu time      0.0103: real time      0.0103
     EDDAV:  cpu time    125.1819: real time    126.2153
 BZINTS: Fermi energy:   -4.651416;  240.000000 electrons
         Band energy:-0.299096E+04;  BLOECHL correction:   -0.005803
       DOS:  cpu time      0.0160: real time      0.0160
    CHARGE:  cpu time     10.7909: real time     10.8646
    MIXING:  cpu time      0.3256: real time      0.3274
    --------------------------------------------
      LOOP:  cpu time    138.9011: real time    140.0253

 eigenvalue-minimisations  :  2168
 total energy-change (2. order) : 0.1532270E-04  (-0.2687621E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0639752 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.306433      0.000000     -0.618205 electrons x Angstroem
 Tr[quadrupol]     -2928.774348

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.121658 eV
 added-field ion interaction         24.595585 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12315E-01    rms(broyden)= 0.12315E-01
  rms(prec ) = 0.13067E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9439
  3.7023  3.7023  2.2695  2.2695  1.6887  1.6887  1.8887  1.0993  1.0993  1.3794
  1.3794  1.0077  1.0077  0.8681  0.8681  0.1957  0.7279  0.7279  0.6884  0.6884
  0.5866  0.5866  0.5127  0.5127  0.0252  0.3141  0.3141  0.6386  0.6386  0.5350
  0.5350  0.1835  0.1835  0.4433  0.4433  0.3292  0.3292  0.3990  0.3548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.31438143
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266487.00330480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10442982
  PAW double counting   =     21635.21584067   -21685.12019080
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2990.95803195
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.54079147 eV

  energy without entropy =     -476.54079147  energy(sigma->0) =     -476.54079147


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




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


    POTLOK:  cpu time      2.5765: real time      2.5943
    SETDIJ:  cpu time      0.0104: real time      0.0105
     EDDAV:  cpu time    118.7626: real time    119.7977
 BZINTS: Fermi energy:   -4.651161;  240.000000 electrons
         Band energy:-0.299091E+04;  BLOECHL correction:   -0.005810
       DOS:  cpu time      0.0167: real time      0.0168
    CHARGE:  cpu time     10.8477: real time     10.9178
    MIXING:  cpu time      0.3407: real time      0.3429
    --------------------------------------------
      LOOP:  cpu time    132.5547: real time    133.6801

 eigenvalue-minimisations  :  2016
 total energy-change (2. order) :-0.1090650E-04  (-0.1096229E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0638716 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.306388      0.000000     -0.618183 electrons x Angstroem
 Tr[quadrupol]     -2928.772459

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.121650 eV
 added-field ion interaction         24.594730 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12653E-01    rms(broyden)= 0.12653E-01
  rms(prec ) = 0.13311E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9655
  3.6876  3.6876  2.5906  2.5906  1.6835  1.6835  1.0993  1.0993  1.5647  1.5647
  1.6066  1.1597  1.1597  0.9212  0.9212  0.1957  0.8073  0.8073  0.0252  0.3141
  0.3141  0.5869  0.5869  0.5127  0.5127  0.7156  0.7156  0.1835  0.1835  0.6258
  0.6258  0.5137  0.5137  0.5650  0.3292  0.3292  0.4409  0.4409  0.4004  0.3548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.31353455
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266487.04634907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10474514
  PAW double counting   =     21635.23626197   -21685.14063254
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2990.91444658
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.54080237 eV

  energy without entropy =     -476.54080237  energy(sigma->0) =     -476.54080237


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




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


    POTLOK:  cpu time      2.5785: real time      2.5933
    SETDIJ:  cpu time      0.0105: real time      0.0105
     EDDAV:  cpu time    122.4670: real time    123.4590
 BZINTS: Fermi energy:   -4.651207;  240.000000 electrons
         Band energy:-0.299088E+04;  BLOECHL correction:   -0.005804
       DOS:  cpu time      0.0169: real time      0.0170
    CHARGE:  cpu time     10.7964: real time     10.8635
    MIXING:  cpu time      0.3468: real time      0.3486
    --------------------------------------------
      LOOP:  cpu time    136.2160: real time    137.2918

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) : 0.3102108E-04  (-0.1679368E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0641854 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.306135      0.000000     -0.618064 electrons x Angstroem
 Tr[quadrupol]     -2928.770587

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.121603 eV
 added-field ion interaction         24.589969 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12465E-01    rms(broyden)= 0.12465E-01
  rms(prec ) = 0.13403E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9952
  3.6900  3.6900  2.9398  2.9398  2.1450  1.7167  1.7167  1.0993  1.0993  1.5105
  1.5105  1.2208  1.2208  0.9302  0.9302  0.1957  0.8473  0.8473  0.0252  0.3141
  0.3141  0.5868  0.5868  0.5128  0.5128  0.1835  0.1835  0.7246  0.7246  0.6442
  0.6442  0.6130  0.6130  0.5379  0.5379  0.3292  0.3292  0.4416  0.4416  0.3999
  0.3548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.30882078
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266487.07684752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10494770
  PAW double counting   =     21635.23770076   -21685.14209214
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2990.87938509
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.54077135 eV

  energy without entropy =     -476.54077135  energy(sigma->0) =     -476.54077135


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




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


    POTLOK:  cpu time      2.5775: real time      2.5919
    SETDIJ:  cpu time      0.0104: real time      0.0105
     EDDAV:  cpu time    117.5637: real time    118.5494
 BZINTS: Fermi energy:   -4.651232;  240.000000 electrons
         Band energy:-0.299089E+04;  BLOECHL correction:   -0.005803
       DOS:  cpu time      0.0160: real time      0.0160
    CHARGE:  cpu time     10.7993: real time     10.8684
    MIXING:  cpu time      0.3563: real time      0.3589
    --------------------------------------------
      LOOP:  cpu time    131.3232: real time    132.3951

 eigenvalue-minimisations  :  1992
 total energy-change (2. order) :-0.1418928E-05  (-0.2542461E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0641508 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.306176      0.000000     -0.618083 electrons x Angstroem
 Tr[quadrupol]     -2928.770632

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.121610 eV
 added-field ion interaction         24.590742 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12428E-01    rms(broyden)= 0.12428E-01
  rms(prec ) = 0.13338E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9804
  3.6852  3.6852  3.0500  3.0500  1.7219  1.7219  2.0330  1.0993  1.0993  1.5054
  1.5054  1.2230  1.2230  0.9315  0.9315  0.8492  0.8492  0.1957  0.5868  0.5868
  0.5128  0.5128  0.0252  0.3141  0.3141  0.6984  0.6984  0.6462  0.6462  0.6472
  0.6472  0.5371  0.5371  0.1835  0.1835  0.4420  0.4420  0.3292  0.3292  0.3997
  0.3548  0.2425

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.30958556
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266487.06950855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10489206
  PAW double counting   =     21635.23662801   -21685.14101671
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2990.88743731
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.54077277 eV

  energy without entropy =     -476.54077277  energy(sigma->0) =     -476.54077277


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




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


    POTLOK:  cpu time      2.5780: real time      2.5954
    SETDIJ:  cpu time      0.0105: real time      0.0106
     EDDAV:  cpu time    123.5297: real time    124.5966
 BZINTS: Fermi energy:   -4.651233;  240.000000 electrons
         Band energy:-0.299089E+04;  BLOECHL correction:   -0.005803
       DOS:  cpu time      0.0178: real time      0.0180
    --------------------------------------------
      LOOP:  cpu time    126.1360: real time    127.2204

 eigenvalue-minimisations  :  2112
 total energy-change (2. order) :-0.8312782E-08  (-0.2938097E-08)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0641508 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.306177      0.000000     -0.618084 electrons x Angstroem
 Tr[quadrupol]     -2928.770631

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.121611 eV
 added-field ion interaction         24.590761 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.30960489
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266487.06925941
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10489033
  PAW double counting   =     21635.23659968   -21685.14098830
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2990.88770413
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.54077278 eV

  energy without entropy =     -476.54077278  energy(sigma->0) =     -476.54077278


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




 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 -63.3823       2 -61.8931       3 -62.9268       4 -59.2499       5 -58.9201
       6 -57.9373       7 -60.2362       8 -58.2652       9 -57.2876      10 -59.9075
      11 -58.5884      12 -57.5812      13 -60.8957      14 -62.5024      15 -56.3667
      16 -61.5480      17 -60.5652      18 -61.2213      19 -56.2303      20 -56.5499
      21 -59.5782      22 -57.0061      23 -62.2110      24 -63.4611      25 -44.0694
      26 -45.0564      27 -44.7291      28 -43.4115      29 -44.3976      30 -43.7408
      31 -46.0644      32 -43.0829      33 -41.7656      34 -42.7529      35 -47.5230
      36 -40.1470      37 -45.3770      38 -45.7268      39 -46.7029      40 -42.0982
      41 -41.1242      42 -47.6002      43 -42.4232      44 -41.4242      45 -40.3711
      46 -40.7924      47 -40.0143      48 -46.3158      49 -76.5441      50 -75.4814
      51 -75.7962      52 -76.0805      53 -75.1335      54 -73.1643      55 -74.4821
      56 -69.9088      57 -69.9458      58 -70.1357      59 -70.5883      60 -70.8742
      61 -71.1695      62 -71.5226      63 -71.8513      64 -72.1749      65 -72.5062
      66 -72.8360      67 -76.8648      68 -73.4936      69 -73.8222      70 -74.1512
      71 -74.8070      72 -76.9476
 
 
 
 E-fermi :  -4.6512     XC(G=0):  -2.9125     alpha+bet : -1.7235

 Fermi energy:        -4.6512333984

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.0848      2.00000
      2     -26.0095      2.00000
      3     -25.6917      2.00000
      4     -25.2269      2.00000
      5     -24.9367      2.00000
      6     -24.6233      2.00000
      7     -24.2768      2.00000
      8     -23.9495      2.00000
      9     -23.6245      2.00000
     10     -23.2939      2.00000
     11     -22.9648      2.00000
     12     -22.6361      2.00000
     13     -22.3069      2.00000
     14     -21.9786      2.00000
     15     -21.6487      2.00000
     16     -21.3173      2.00000
     17     -20.9942      2.00000
     18     -20.6651      2.00000
     19     -20.3103      2.00000
     20     -20.0179      2.00000
     21     -19.7331      2.00000
     22     -19.2417      2.00000
     23     -19.0871      2.00000
     24     -18.9564      2.00000
     25     -17.8398      2.00000
     26     -17.7474      2.00000
     27     -17.2192      2.00000
     28     -16.8432      2.00000
     29     -16.5669      2.00000
     30     -16.2334      2.00000
     31     -15.8906      2.00000
     32     -15.5671      2.00000
     33     -15.2390      2.00000
     34     -14.9084      2.00000
     35     -14.5800      2.00000
     36     -14.2512      2.00000
     37     -13.9220      2.00000
     38     -13.5934      2.00000
     39     -13.2637      2.00000
     40     -12.9336      2.00000
     41     -12.6768      2.00000
     42     -12.6077      2.00000
     43     -12.4904      2.00000
     44     -12.2778      2.00000
     45     -12.2531      2.00000
     46     -12.1857      2.00000
     47     -12.0095      2.00000
     48     -11.9355      2.00000
     49     -11.8929      2.00000
     50     -11.8236      2.00000
     51     -11.8118      2.00000
     52     -11.6659      2.00000
     53     -11.6282      2.00000
     54     -11.5035      2.00000
     55     -11.4172      2.00000
     56     -11.3073      2.00000
     57     -11.2240      2.00000
     58     -11.1137      2.00000
     59     -11.0813      2.00000
     60     -10.8986      2.00000
     61     -10.8958      2.00000
     62     -10.7902      2.00000
     63     -10.7597      2.00000
     64     -10.6093      2.00000
     65     -10.5827      2.00000
     66     -10.4671      2.00000
     67     -10.4313      2.00000
     68     -10.4307      2.00000
     69     -10.2441      2.00000
     70     -10.1312      2.00000
     71     -10.1001      2.00000
     72      -9.9137      2.00000
     73      -9.8023      2.00000
     74      -9.7715      2.00000
     75      -9.5875      2.00000
     76      -9.4749      2.00000
     77      -9.4432      2.00000
     78      -9.2580      2.00000
     79      -9.1455      2.00000
     80      -9.1140      2.00000
     81      -8.9287      2.00000
     82      -8.8163      2.00000
     83      -8.7848      2.00000
     84      -8.5999      2.00000
     85      -8.4873      2.00000
     86      -8.4559      2.00000
     87      -8.2709      2.00000
     88      -8.1584      2.00000
     89      -8.1271      2.00000
     90      -7.9422      2.00000
     91      -7.8296      2.00000
     92      -7.7974      2.00000
     93      -7.6122      2.00000
     94      -7.4994      2.00000
     95      -7.4669      2.00000
     96      -7.2823      2.00000
     97      -7.1699      2.00000
     98      -7.1409      2.00000
     99      -6.9573      2.00000
    100      -6.8451      2.00000
    101      -6.8066      2.00000
    102      -6.6250      2.00000
    103      -6.5092      2.00000
    104      -6.4657      2.00000
    105      -6.2837      2.00000
    106      -6.1785      2.00000
    107      -6.1338      2.00000
    108      -5.9799      2.00000
    109      -5.8749      2.00000
    110      -5.7949      2.00000
    111      -5.6557      2.00000
    112      -5.5256      2.00000
    113      -5.2986      2.00000
    114      -5.1797      2.00000
    115      -5.1100      2.00000
    116      -4.9455      2.00000
    117      -4.8221      2.00000
    118      -4.7874      2.00000
    119      -4.6877      2.00000
    120      -4.6759      2.00000
    121      -4.6641      0.91536
    122      -4.6387      0.00000
    123      -4.3102      0.00000
    124      -4.1254      0.00000
    125      -4.0508      0.00000
    126      -3.8741      0.00000
    127      -3.8032      0.00000
    128      -3.6897      0.00000
    129      -3.4818      0.00000
    130      -3.3355      0.00000
    131      -3.2463      0.00000
    132      -3.0199      0.00000
    133      -2.9603      0.00000
    134      -2.9595      0.00000
    135      -2.9337      0.00000
    136      -2.8566      0.00000
    137      -2.7605      0.00000
    138      -2.7031      0.00000
    139      -2.5328      0.00000
    140      -2.3961      0.00000
    141      -2.3568      0.00000
    142      -2.2295      0.00000
    143      -2.0647      0.00000
    144      -2.0503      0.00000
    145      -2.0123      0.00000
    146      -1.9184      0.00000
    147      -1.8841      0.00000
    148      -1.7685      0.00000
    149      -1.6821      0.00000
    150      -1.5838      0.00000
    151      -1.5706      0.00000
    152      -1.3520      0.00000
    153      -1.2668      0.00000
    154      -1.2392      0.00000
    155      -1.1839      0.00000
    156      -1.0216      0.00000
    157      -0.9332      0.00000
    158      -0.8920      0.00000
    159      -0.6149      0.00000
    160      -0.6006      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.0841      2.00000
      2     -26.0103      2.00000
      3     -25.6916      2.00000
      4     -25.2269      2.00000
      5     -24.9367      2.00000
      6     -24.6233      2.00000
      7     -24.2768      2.00000
      8     -23.9495      2.00000
      9     -23.6245      2.00000
     10     -23.2939      2.00000
     11     -22.9647      2.00000
     12     -22.6361      2.00000
     13     -22.3069      2.00000
     14     -21.9786      2.00000
     15     -21.6487      2.00000
     16     -21.3173      2.00000
     17     -20.9942      2.00000
     18     -20.6651      2.00000
     19     -20.3103      2.00000
     20     -20.0180      2.00000
     21     -19.7331      2.00000
     22     -19.2416      2.00000
     23     -19.0876      2.00000
     24     -18.9560      2.00000
     25     -17.8396      2.00000
     26     -17.7473      2.00000
     27     -17.2197      2.00000
     28     -16.8432      2.00000
     29     -16.5668      2.00000
     30     -16.2335      2.00000
     31     -15.8906      2.00000
     32     -15.5671      2.00000
     33     -15.2391      2.00000
     34     -14.9085      2.00000
     35     -14.5801      2.00000
     36     -14.2513      2.00000
     37     -13.9221      2.00000
     38     -13.5935      2.00000
     39     -13.2638      2.00000
     40     -12.9337      2.00000
     41     -12.6733      2.00000
     42     -12.6078      2.00000
     43     -12.5058      2.00000
     44     -12.2779      2.00000
     45     -12.2434      2.00000
     46     -12.1668      2.00000
     47     -12.0087      2.00000
     48     -11.9356      2.00000
     49     -11.9188      2.00000
     50     -11.8452      2.00000
     51     -11.7880      2.00000
     52     -11.6496      2.00000
     53     -11.6282      2.00000
     54     -11.5139      2.00000
     55     -11.4144      2.00000
     56     -11.3077      2.00000
     57     -11.2234      2.00000
     58     -11.1222      2.00000
     59     -11.0709      2.00000
     60     -10.8991      2.00000
     61     -10.8985      2.00000
     62     -10.8019      2.00000
     63     -10.7487      2.00000
     64     -10.6081      2.00000
     65     -10.5810      2.00000
     66     -10.4766      2.00000
     67     -10.4314      2.00000
     68     -10.4219      2.00000
     69     -10.2438      2.00000
     70     -10.1415      2.00000
     71     -10.0894      2.00000
     72      -9.9139      2.00000
     73      -9.8129      2.00000
     74      -9.7608      2.00000
     75      -9.5872      2.00000
     76      -9.4853      2.00000
     77      -9.4328      2.00000
     78      -9.2577      2.00000
     79      -9.1559      2.00000
     80      -9.1035      2.00000
     81      -8.9285      2.00000
     82      -8.8268      2.00000
     83      -8.7743      2.00000
     84      -8.5996      2.00000
     85      -8.4978      2.00000
     86      -8.4453      2.00000
     87      -8.2706      2.00000
     88      -8.1688      2.00000
     89      -8.1165      2.00000
     90      -7.9419      2.00000
     91      -7.8399      2.00000
     92      -7.7870      2.00000
     93      -7.6120      2.00000
     94      -7.5099      2.00000
     95      -7.4565      2.00000
     96      -7.2822      2.00000
     97      -7.1806      2.00000
     98      -7.1302      2.00000
     99      -6.9569      2.00000
    100      -6.8546      2.00000
    101      -6.7974      2.00000
    102      -6.6246      2.00000
    103      -6.5177      2.00000
    104      -6.4585      2.00000
    105      -6.2844      2.00000
    106      -6.1874      2.00000
    107      -6.1254      2.00000
    108      -5.9794      2.00000
    109      -5.8755      2.00000
    110      -5.7918      2.00000
    111      -5.6544      2.00000
    112      -5.5277      2.00000
    113      -5.2957      2.00000
    114      -5.1837      2.00000
    115      -5.1097      2.00000
    116      -4.9411      2.00000
    117      -4.8289      2.00000
    118      -4.7834      2.00000
    119      -4.6885      2.00000
    120      -4.6749      2.00000
    121      -4.6723      1.37970
    122      -4.5957      0.00000
    123      -4.3377      0.00000
    124      -4.0905      0.00000
    125      -4.0819      0.00000
    126      -3.8464      0.00000
    127      -3.7739      0.00000
    128      -3.6525      0.00000
    129      -3.5733      0.00000
    130      -3.4889      0.00000
    131      -3.3297      0.00000
    132      -3.1686      0.00000
    133      -3.0194      0.00000
    134      -3.0062      0.00000
    135      -2.9142      0.00000
    136      -2.6906      0.00000
    137      -2.6729      0.00000
    138      -2.6525      0.00000
    139      -2.5344      0.00000
    140      -2.3807      0.00000
    141      -2.3561      0.00000
    142      -2.2103      0.00000
    143      -2.2067      0.00000
    144      -2.1598      0.00000
    145      -2.0103      0.00000
    146      -1.8999      0.00000
    147      -1.8185      0.00000
    148      -1.6797      0.00000
    149      -1.5852      0.00000
    150      -1.5693      0.00000
    151      -1.3512      0.00000
    152      -1.3255      0.00000
    153      -1.2496      0.00000
    154      -1.1409      0.00000
    155      -1.0687      0.00000
    156      -1.0208      0.00000
    157      -0.9262      0.00000
    158      -0.8472      0.00000
    159      -0.6916      0.00000
    160      -0.5993      0.00000

 k-point     3 :       0.4000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -26.0828      2.00000
      2     -26.0118      2.00000
      3     -25.6914      2.00000
      4     -25.2269      2.00000
      5     -24.9367      2.00000
      6     -24.6232      2.00000
      7     -24.2768      2.00000
      8     -23.9495      2.00000
      9     -23.6245      2.00000
     10     -23.2939      2.00000
     11     -22.9647      2.00000
     12     -22.6361      2.00000
     13     -22.3069      2.00000
     14     -21.9786      2.00000
     15     -21.6486      2.00000
     16     -21.3173      2.00000
     17     -20.9942      2.00000
     18     -20.6651      2.00000
     19     -20.3103      2.00000
     20     -20.0180      2.00000
     21     -19.7330      2.00000
     22     -19.2414      2.00000
     23     -19.0884      2.00000
     24     -18.9554      2.00000
     25     -17.8393      2.00000
     26     -17.7471      2.00000
     27     -17.2203      2.00000
     28     -16.8432      2.00000
     29     -16.5667      2.00000
     30     -16.2337      2.00000
     31     -15.8907      2.00000
     32     -15.5672      2.00000
     33     -15.2393      2.00000
     34     -14.9086      2.00000
     35     -14.5802      2.00000
     36     -14.2514      2.00000
     37     -13.9222      2.00000
     38     -13.5936      2.00000
     39     -13.2640      2.00000
     40     -12.9338      2.00000
     41     -12.6650      2.00000
     42     -12.6079      2.00000
     43     -12.5327      2.00000
     44     -12.2781      2.00000
     45     -12.2250      2.00000
     46     -12.1327      2.00000
     47     -12.0087      2.00000
     48     -11.9588      2.00000
     49     -11.9357      2.00000
     50     -11.8664      2.00000
     51     -11.7660      2.00000
     52     -11.6282      2.00000
     53     -11.6277      2.00000
     54     -11.5297      2.00000
     55     -11.4113      2.00000
     56     -11.3083      2.00000
     57     -11.2228      2.00000
     58     -11.1336      2.00000
     59     -11.0555      2.00000
     60     -10.9027      2.00000
     61     -10.9000      2.00000
     62     -10.8153      2.00000
     63     -10.7374      2.00000
     64     -10.6061      2.00000
     65     -10.5784      2.00000
     66     -10.4877      2.00000
     67     -10.4325      2.00000
     68     -10.4111      2.00000
     69     -10.2431      2.00000
     70     -10.1529      2.00000
     71     -10.0774      2.00000
     72      -9.9141      2.00000
     73      -9.8245      2.00000
     74      -9.7490      2.00000
     75      -9.5866      2.00000
     76      -9.4968      2.00000
     77      -9.4212      2.00000
     78      -9.2573      2.00000
     79      -9.1673      2.00000
     80      -9.0918      2.00000
     81      -8.9282      2.00000
     82      -8.8382      2.00000
     83      -8.7626      2.00000
     84      -8.5993      2.00000
     85      -8.5093      2.00000
     86      -8.4337      2.00000
     87      -8.2703      2.00000
     88      -8.1803      2.00000
     89      -8.1048      2.00000
     90      -7.9415      2.00000
     91      -7.8513      2.00000
     92      -7.7753      2.00000
     93      -7.6116      2.00000
     94      -7.5215      2.00000
     95      -7.4450      2.00000
     96      -7.2821      2.00000
     97      -7.1922      2.00000
     98      -7.1186      2.00000
     99      -6.9563      2.00000
    100      -6.8659      2.00000
    101      -6.7867      2.00000
    102      -6.6239      2.00000
    103      -6.5286      2.00000
    104      -6.4498      2.00000
    105      -6.2855      2.00000
    106      -6.1984      2.00000
    107      -6.1151      2.00000
    108      -5.9784      2.00000
    109      -5.8788      2.00000
    110      -5.7844      2.00000
    111      -5.6524      2.00000
    112      -5.5313      2.00000
    113      -5.2917      2.00000
    114      -5.1900      2.00000
    115      -5.1087      2.00000
    116      -4.9342      2.00000
    117      -4.8386      2.00000
    118      -4.7783      2.00000
    119      -4.7236      2.00000
    120      -4.6898      2.00000
    121      -4.6732      1.87746
    122      -4.3912      0.00000
    123      -4.3684      0.00000
    124      -4.1397      0.00000
    125      -4.0505      0.00000
    126      -3.9930      0.00000
    127      -3.8165      0.00000
    128      -3.7959      0.00000
    129      -3.5002      0.00000
    130      -3.4792      0.00000
    131      -3.2823      0.00000
    132      -3.2075      0.00000
    133      -3.0996      0.00000
    134      -3.0191      0.00000
    135      -2.9794      0.00000
    136      -2.8802      0.00000
    137      -2.6707      0.00000
    138      -2.6512      0.00000
    139      -2.5927      0.00000
    140      -2.4241      0.00000
    141      -2.3547      0.00000
    142      -2.2639      0.00000
    143      -2.1477      0.00000
    144      -2.0070      0.00000
    145      -1.9801      0.00000
    146      -1.8714      0.00000
    147      -1.6759      0.00000
    148      -1.6070      0.00000
    149      -1.5657      0.00000
    150      -1.3499      0.00000
    151      -1.3241      0.00000
    152      -1.3102      0.00000
    153      -1.2319      0.00000
    154      -1.0196      0.00000
    155      -0.9178      0.00000
    156      -0.8314      0.00000
    157      -0.6972      0.00000
    158      -0.6902      0.00000
    159      -0.5894      0.00000
    160      -0.5390      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.0766      2.00000
      2     -26.0127      2.00000
      3     -25.6900      2.00000
      4     -25.2248      2.00000
      5     -24.9351      2.00000
      6     -24.6217      2.00000
      7     -24.2751      2.00000
      8     -23.9478      2.00000
      9     -23.6228      2.00000
     10     -23.2922      2.00000
     11     -22.9631      2.00000
     12     -22.6344      2.00000
     13     -22.3052      2.00000
     14     -21.9769      2.00000
     15     -21.6470      2.00000
     16     -21.3156      2.00000
     17     -20.9926      2.00000
     18     -20.6635      2.00000
     19     -20.3085      2.00000
     20     -20.0162      2.00000
     21     -19.7319      2.00000
     22     -19.2394      2.00000
     23     -19.0860      2.00000
     24     -18.9575      2.00000
     25     -17.8373      2.00000
     26     -17.7447      2.00000
     27     -17.2156      2.00000
     28     -16.8412      2.00000
     29     -16.5651      2.00000
     30     -16.2316      2.00000
     31     -15.8890      2.00000
     32     -15.5655      2.00000
     33     -15.2374      2.00000
     34     -14.9068      2.00000
     35     -14.5785      2.00000
     36     -14.2497      2.00000
     37     -13.9204      2.00000
     38     -13.5918      2.00000
     39     -13.2622      2.00000
     40     -12.9320      2.00000
     41     -12.6842      2.00000
     42     -12.6062      2.00000
     43     -12.5164      2.00000
     44     -12.3036      2.00000
     45     -12.2762      2.00000
     46     -12.2080      2.00000
     47     -12.0172      2.00000
     48     -11.9650      2.00000
     49     -11.9339      2.00000
     50     -11.8721      2.00000
     51     -11.7659      2.00000
     52     -11.6680      2.00000
     53     -11.6266      2.00000
     54     -11.5200      2.00000
     55     -11.4037      2.00000
     56     -11.3055      2.00000
     57     -11.2622      2.00000
     58     -11.1428      2.00000
     59     -11.0556      2.00000
     60     -10.9258      2.00000
     61     -10.8962      2.00000
     62     -10.8243      2.00000
     63     -10.7329      2.00000
     64     -10.6072      2.00000
     65     -10.6070      2.00000
     66     -10.4962      2.00000
     67     -10.4293      2.00000
     68     -10.4055      2.00000
     69     -10.2731      2.00000
     70     -10.1617      2.00000
     71     -10.0732      2.00000
     72      -9.9421      2.00000
     73      -9.8338      2.00000
     74      -9.7448      2.00000
     75      -9.6149      2.00000
     76      -9.5057      2.00000
     77      -9.4165      2.00000
     78      -9.2859      2.00000
     79      -9.1762      2.00000
     80      -9.0872      2.00000
     81      -8.9566      2.00000
     82      -8.8472      2.00000
     83      -8.7581      2.00000
     84      -8.6277      2.00000
     85      -8.5182      2.00000
     86      -8.4292      2.00000
     87      -8.2988      2.00000
     88      -8.1894      2.00000
     89      -8.1003      2.00000
     90      -7.9700      2.00000
     91      -7.8602      2.00000
     92      -7.7707      2.00000
     93      -7.6400      2.00000
     94      -7.5301      2.00000
     95      -7.4406      2.00000
     96      -7.3105      2.00000
     97      -7.2016      2.00000
     98      -7.1140      2.00000
     99      -6.9848      2.00000
    100      -6.8750      2.00000
    101      -6.7792      2.00000
    102      -6.6520      2.00000
    103      -6.5360      2.00000
    104      -6.4435      2.00000
    105      -6.3131      2.00000
    106      -6.2115      2.00000
    107      -6.1108      2.00000
    108      -6.0059      2.00000
    109      -5.8963      2.00000
    110      -5.7628      2.00000
    111      -5.6765      2.00000
    112      -5.5259      2.00000
    113      -5.2982      2.00000
    114      -5.2397      2.00000
    115      -5.0657      2.00000
    116      -4.9769      2.00000
    117      -4.8095      2.00000
    118      -4.7751      2.00000
    119      -4.6792      2.00000
    120      -4.6696      2.00000
    121      -4.5580     -0.16098
    122      -4.3979      0.00000
    123      -4.3380      0.00000
    124      -4.1584      0.00000
    125      -4.0417      0.00000
    126      -4.0083      0.00000
    127      -3.6709      0.00000
    128      -3.5767      0.00000
    129      -3.4501      0.00000
    130      -3.2556      0.00000
    131      -3.1095      0.00000
    132      -2.9667      0.00000
    133      -2.8798      0.00000
    134      -2.7772      0.00000
    135      -2.6944      0.00000
    136      -2.6936      0.00000
    137      -2.6711      0.00000
    138      -2.5608      0.00000
    139      -2.4334      0.00000
    140      -2.4262      0.00000
    141      -2.1972      0.00000
    142      -2.1436      0.00000
    143      -2.0854      0.00000
    144      -1.8659      0.00000
    145      -1.8071      0.00000
    146      -1.7845      0.00000
    147      -1.7667      0.00000
    148      -1.6239      0.00000
    149      -1.5520      0.00000
    150      -1.5156      0.00000
    151      -1.4368      0.00000
    152      -1.3179      0.00000
    153      -1.2113      0.00000
    154      -1.1052      0.00000
    155      -1.0161      0.00000
    156      -0.9445      0.00000
    157      -0.8799      0.00000
    158      -0.7801      0.00000
    159      -0.6439      0.00000
    160      -0.5510      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.0760      2.00000
      2     -26.0133      2.00000
      3     -25.6899      2.00000
      4     -25.2247      2.00000
      5     -24.9351      2.00000
      6     -24.6217      2.00000
      7     -24.2751      2.00000
      8     -23.9478      2.00000
      9     -23.6228      2.00000
     10     -23.2922      2.00000
     11     -22.9631      2.00000
     12     -22.6344      2.00000
     13     -22.3052      2.00000
     14     -21.9769      2.00000
     15     -21.6470      2.00000
     16     -21.3156      2.00000
     17     -20.9926      2.00000
     18     -20.6635      2.00000
     19     -20.3085      2.00000
     20     -20.0162      2.00000
     21     -19.7319      2.00000
     22     -19.2393      2.00000
     23     -19.0863      2.00000
     24     -18.9572      2.00000
     25     -17.8367      2.00000
     26     -17.7444      2.00000
     27     -17.2164      2.00000
     28     -16.8414      2.00000
     29     -16.5650      2.00000
     30     -16.2318      2.00000
     31     -15.8890      2.00000
     32     -15.5655      2.00000
     33     -15.2375      2.00000
     34     -14.9069      2.00000
     35     -14.5785      2.00000
     36     -14.2497      2.00000
     37     -13.9205      2.00000
     38     -13.5919      2.00000
     39     -13.2622      2.00000
     40     -12.9321      2.00000
     41     -12.6746      2.00000
     42     -12.6062      2.00000
     43     -12.5252      2.00000
     44     -12.3152      2.00000
     45     -12.2763      2.00000
     46     -12.1901      2.00000
     47     -12.0309      2.00000
     48     -11.9637      2.00000
     49     -11.9340      2.00000
     50     -11.8529      2.00000
     51     -11.7753      2.00000
     52     -11.6701      2.00000
     53     -11.6266      2.00000
     54     -11.5179      2.00000
     55     -11.4039      2.00000
     56     -11.3060      2.00000
     57     -11.2675      2.00000
     58     -11.1409      2.00000
     59     -11.0508      2.00000
     60     -10.9342      2.00000
     61     -10.8970      2.00000
     62     -10.8207      2.00000
     63     -10.7297      2.00000
     64     -10.6126      2.00000
     65     -10.6059      2.00000
     66     -10.4935      2.00000
     67     -10.4293      2.00000
     68     -10.4027      2.00000
     69     -10.2786      2.00000
     70     -10.1593      2.00000
     71     -10.0699      2.00000
     72      -9.9481      2.00000
     73      -9.8311      2.00000
     74      -9.7415      2.00000
     75      -9.6207      2.00000
     76      -9.5030      2.00000
     77      -9.4134      2.00000
     78      -9.2917      2.00000
     79      -9.1736      2.00000
     80      -9.0840      2.00000
     81      -8.9624      2.00000
     82      -8.8446      2.00000
     83      -8.7549      2.00000
     84      -8.6335      2.00000
     85      -8.5156      2.00000
     86      -8.4260      2.00000
     87      -8.3046      2.00000
     88      -8.1867      2.00000
     89      -8.0971      2.00000
     90      -7.9758      2.00000
     91      -7.8576      2.00000
     92      -7.7675      2.00000
     93      -7.6457      2.00000
     94      -7.5275      2.00000
     95      -7.4374      2.00000
     96      -7.3164      2.00000
     97      -7.1989      2.00000
     98      -7.1107      2.00000
     99      -6.9907      2.00000
    100      -6.8726      2.00000
    101      -6.7765      2.00000
    102      -6.6573      2.00000
    103      -6.5338      2.00000
    104      -6.4414      2.00000
    105      -6.3190      2.00000
    106      -6.2069      2.00000
    107      -6.1083      2.00000
    108      -6.0126      2.00000
    109      -5.8925      2.00000
    110      -5.7622      2.00000
    111      -5.6789      2.00000
    112      -5.5249      2.00000
    113      -5.2952      2.00000
    114      -5.2388      2.00000
    115      -5.0720      2.00000
    116      -4.9732      2.00000
    117      -4.8118      2.00000
    118      -4.7748      2.00000
    119      -4.6778      2.00000
    120      -4.6702      2.06618
    121      -4.5956     -0.13732
    122      -4.3298      0.00000
    123      -4.3083      0.00000
    124      -4.1953      0.00000
    125      -4.0216      0.00000
    126      -3.9718      0.00000
    127      -3.6670      0.00000
    128      -3.5617      0.00000
    129      -3.3958      0.00000
    130      -3.3074      0.00000
    131      -3.2427      0.00000
    132      -3.1072      0.00000
    133      -2.9717      0.00000
    134      -2.8793      0.00000
    135      -2.7825      0.00000
    136      -2.7351      0.00000
    137      -2.5553      0.00000
    138      -2.4450      0.00000
    139      -2.3909      0.00000
    140      -2.3361      0.00000
    141      -2.1998      0.00000
    142      -2.1621      0.00000
    143      -2.0779      0.00000
    144      -1.9442      0.00000
    145      -1.9114      0.00000
    146      -1.8545      0.00000
    147      -1.7604      0.00000
    148      -1.5632      0.00000
    149      -1.5370      0.00000
    150      -1.4315      0.00000
    151      -1.3192      0.00000
    152      -1.2091      0.00000
    153      -1.1018      0.00000
    154      -1.0700      0.00000
    155      -0.9103      0.00000
    156      -0.8799      0.00000
    157      -0.8331      0.00000
    158      -0.7747      0.00000
    159      -0.6024      0.00000
    160      -0.5511      0.00000

 k-point     6 :       0.4000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -26.0751      2.00000
      2     -26.0144      2.00000
      3     -25.6898      2.00000
      4     -25.2247      2.00000
      5     -24.9351      2.00000
      6     -24.6217      2.00000
      7     -24.2751      2.00000
      8     -23.9478      2.00000
      9     -23.6228      2.00000
     10     -23.2922      2.00000
     11     -22.9631      2.00000
     12     -22.6344      2.00000
     13     -22.3052      2.00000
     14     -21.9769      2.00000
     15     -21.6470      2.00000
     16     -21.3156      2.00000
     17     -20.9926      2.00000
     18     -20.6634      2.00000
     19     -20.3085      2.00000
     20     -20.0163      2.00000
     21     -19.7318      2.00000
     22     -19.2392      2.00000
     23     -19.0869      2.00000
     24     -18.9567      2.00000
     25     -17.8358      2.00000
     26     -17.7439      2.00000
     27     -17.2178      2.00000
     28     -16.8419      2.00000
     29     -16.5650      2.00000
     30     -16.2322      2.00000
     31     -15.8890      2.00000
     32     -15.5655      2.00000
     33     -15.2377      2.00000
     34     -14.9070      2.00000
     35     -14.5786      2.00000
     36     -14.2498      2.00000
     37     -13.9206      2.00000
     38     -13.5920      2.00000
     39     -13.2623      2.00000
     40     -12.9322      2.00000
     41     -12.6587      2.00000
     42     -12.6063      2.00000
     43     -12.5388      2.00000
     44     -12.3227      2.00000
     45     -12.2765      2.00000
     46     -12.1802      2.00000
     47     -12.0431      2.00000
     48     -11.9546      2.00000
     49     -11.9341      2.00000
     50     -11.8502      2.00000
     51     -11.7583      2.00000
     52     -11.6874      2.00000
     53     -11.6265      2.00000
     54     -11.5161      2.00000
     55     -11.4035      2.00000
     56     -11.3068      2.00000
     57     -11.2734      2.00000
     58     -11.1362      2.00000
     59     -11.0448      2.00000
     60     -10.9492      2.00000
     61     -10.8983      2.00000
     62     -10.8153      2.00000
     63     -10.7230      2.00000
     64     -10.6226      2.00000
     65     -10.6041      2.00000
     66     -10.4884      2.00000
     67     -10.4294      2.00000
     68     -10.3978      2.00000
     69     -10.2884      2.00000
     70     -10.1545      2.00000
     71     -10.0643      2.00000
     72      -9.9590      2.00000
     73      -9.8260      2.00000
     74      -9.7357      2.00000
     75      -9.6312      2.00000
     76      -9.4981      2.00000
     77      -9.4079      2.00000
     78      -9.3020      2.00000
     79      -9.1687      2.00000
     80      -9.0785      2.00000
     81      -8.9729      2.00000
     82      -8.8397      2.00000
     83      -8.7493      2.00000
     84      -8.6439      2.00000
     85      -8.5107      2.00000
     86      -8.4204      2.00000
     87      -8.3150      2.00000
     88      -8.1817      2.00000
     89      -8.0915      2.00000
     90      -7.9863      2.00000
     91      -7.8527      2.00000
     92      -7.7620      2.00000
     93      -7.6560      2.00000
     94      -7.5228      2.00000
     95      -7.4319      2.00000
     96      -7.3269      2.00000
     97      -7.1937      2.00000
     98      -7.1052      2.00000
     99      -7.0015      2.00000
    100      -6.8676      2.00000
    101      -6.7721      2.00000
    102      -6.6669      2.00000
    103      -6.5294      2.00000
    104      -6.4380      2.00000
    105      -6.3289      2.00000
    106      -6.1989      2.00000
    107      -6.1043      2.00000
    108      -6.0248      2.00000
    109      -5.8829      2.00000
    110      -5.7649      2.00000
    111      -5.6832      2.00000
    112      -5.5221      2.00000
    113      -5.2897      2.00000
    114      -5.2358      2.00000
    115      -5.0834      2.00000
    116      -4.9694      2.00000
    117      -4.8144      2.00000
    118      -4.7746      2.00000
    119      -4.6762      2.00000
    120      -4.6704      2.12693
    121      -4.6393      0.24922
    122      -4.2834      0.00000
    123      -4.2357      0.00000
    124      -4.1253      0.00000
    125      -3.9922      0.00000
    126      -3.9246      0.00000
    127      -3.7845      0.00000
    128      -3.6350      0.00000
    129      -3.5588      0.00000
    130      -3.2511      0.00000
    131      -3.1889      0.00000
    132      -3.1391      0.00000
    133      -3.0162      0.00000
    134      -2.8903      0.00000
    135      -2.8507      0.00000
    136      -2.7737      0.00000
    137      -2.6619      0.00000
    138      -2.5501      0.00000
    139      -2.4681      0.00000
    140      -2.3605      0.00000
    141      -2.2246      0.00000
    142      -2.1689      0.00000
    143      -2.0880      0.00000
    144      -1.9893      0.00000
    145      -1.8675      0.00000
    146      -1.7651      0.00000
    147      -1.7032      0.00000
    148      -1.5409      0.00000
    149      -1.4275      0.00000
    150      -1.3437      0.00000
    151      -1.2089      0.00000
    152      -1.0984      0.00000
    153      -1.0581      0.00000
    154      -1.0426      0.00000
    155      -0.8803      0.00000
    156      -0.7689      0.00000
    157      -0.6094      0.00000
    158      -0.5523      0.00000
    159      -0.4665      0.00000
    160      -0.4355      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.0599      2.00000
      2     -26.0212      2.00000
      3     -25.6872      2.00000
      4     -25.2213      2.00000
      5     -24.9324      2.00000
      6     -24.6191      2.00000
      7     -24.2723      2.00000
      8     -23.9451      2.00000
      9     -23.6201      2.00000
     10     -23.2895      2.00000
     11     -22.9603      2.00000
     12     -22.6317      2.00000
     13     -22.3025      2.00000
     14     -21.9742      2.00000
     15     -21.6443      2.00000
     16     -21.3128      2.00000
     17     -20.9899      2.00000
     18     -20.6608      2.00000
     19     -20.3054      2.00000
     20     -20.0134      2.00000
     21     -19.7299      2.00000
     22     -19.2357      2.00000
     23     -19.0841      2.00000
     24     -18.9592      2.00000
     25     -17.8334      2.00000
     26     -17.7403      2.00000
     27     -17.2096      2.00000
     28     -16.8380      2.00000
     29     -16.5621      2.00000
     30     -16.2288      2.00000
     31     -15.8865      2.00000
     32     -15.5630      2.00000
     33     -15.2349      2.00000
     34     -14.9043      2.00000
     35     -14.5759      2.00000
     36     -14.2471      2.00000
     37     -13.9179      2.00000
     38     -13.5893      2.00000
     39     -13.2596      2.00000
     40     -12.9295      2.00000
     41     -12.6974      2.00000
     42     -12.6036      2.00000
     43     -12.5698      2.00000
     44     -12.3219      2.00000
     45     -12.2835      2.00000
     46     -12.2736      2.00000
     47     -12.0671      2.00000
     48     -11.9977      2.00000
     49     -11.9647      2.00000
     50     -11.9313      2.00000
     51     -11.7371      2.00000
     52     -11.6336      2.00000
     53     -11.6241      2.00000
     54     -11.5729      2.00000
     55     -11.4010      2.00000
     56     -11.3024      2.00000
     57     -11.2700      2.00000
     58     -11.2047      2.00000
     59     -11.0523      2.00000
     60     -10.9305      2.00000
     61     -10.8923      2.00000
     62     -10.8872      2.00000
     63     -10.7285      2.00000
     64     -10.6032      2.00000
     65     -10.6011      2.00000
     66     -10.5509      2.00000
     67     -10.4271      2.00000
     68     -10.4015      2.00000
     69     -10.2720      2.00000
     70     -10.2185      2.00000
     71     -10.0699      2.00000
     72      -9.9414      2.00000
     73      -9.8915      2.00000
     74      -9.7412      2.00000
     75      -9.6126      2.00000
     76      -9.5625      2.00000
     77      -9.4129      2.00000
     78      -9.2840      2.00000
     79      -9.2331      2.00000
     80      -9.0837      2.00000
     81      -8.9550      2.00000
     82      -8.9043      2.00000
     83      -8.7545      2.00000
     84      -8.6259      2.00000
     85      -8.5752      2.00000
     86      -8.4256      2.00000
     87      -8.2970      2.00000
     88      -8.2464      2.00000
     89      -8.0968      2.00000
     90      -7.9681      2.00000
     91      -7.9170      2.00000
     92      -7.7670      2.00000
     93      -7.6382      2.00000
     94      -7.5869      2.00000
     95      -7.4370      2.00000
     96      -7.3096      2.00000
     97      -7.2593      2.00000
     98      -7.1113      2.00000
     99      -6.9819      2.00000
    100      -6.9315      2.00000
    101      -6.7759      2.00000
    102      -6.6486      2.00000
    103      -6.5904      2.00000
    104      -6.4420      2.00000
    105      -6.3170      2.00000
    106      -6.2717      2.00000
    107      -6.1119      2.00000
    108      -5.9999      2.00000
    109      -5.9389      2.00000
    110      -5.7645      2.00000
    111      -5.6593      2.00000
    112      -5.5391      2.00000
    113      -5.3206      2.00000
    114      -5.2802      2.00000
    115      -5.0481      2.00000
    116      -4.9865      2.00000
    117      -4.7975      2.00000
    118      -4.7716      2.00000
    119      -4.6731      2.00000
    120      -4.6551      2.00000
    121      -4.5389      0.00000
    122      -4.5182      0.00000
    123      -4.1200      0.00000
    124      -4.1008      0.00000
    125      -3.8782      0.00000
    126      -3.7354      0.00000
    127      -3.6002      0.00000
    128      -3.2686      0.00000
    129      -3.2004      0.00000
    130      -3.0696      0.00000
    131      -2.8517      0.00000
    132      -2.8320      0.00000
    133      -2.6724      0.00000
    134      -2.5458      0.00000
    135      -2.5241      0.00000
    136      -2.3649      0.00000
    137      -2.2706      0.00000
    138      -2.2514      0.00000
    139      -2.1550      0.00000
    140      -2.1499      0.00000
    141      -1.8966      0.00000
    142      -1.8958      0.00000
    143      -1.8683      0.00000
    144      -1.8382      0.00000
    145      -1.8107      0.00000
    146      -1.6284      0.00000
    147      -1.5199      0.00000
    148      -1.4938      0.00000
    149      -1.4043      0.00000
    150      -1.3336      0.00000
    151      -1.1918      0.00000
    152      -1.1628      0.00000
    153      -1.1046      0.00000
    154      -1.0193      0.00000
    155      -0.9318      0.00000
    156      -0.8862      0.00000
    157      -0.8660      0.00000
    158      -0.8338      0.00000
    159      -0.7454      0.00000
    160      -0.6569      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.0598      2.00000
      2     -26.0214      2.00000
      3     -25.6872      2.00000
      4     -25.2213      2.00000
      5     -24.9324      2.00000
      6     -24.6191      2.00000
      7     -24.2723      2.00000
      8     -23.9451      2.00000
      9     -23.6201      2.00000
     10     -23.2895      2.00000
     11     -22.9603      2.00000
     12     -22.6317      2.00000
     13     -22.3025      2.00000
     14     -21.9742      2.00000
     15     -21.6443      2.00000
     16     -21.3128      2.00000
     17     -20.9899      2.00000
     18     -20.6608      2.00000
     19     -20.3054      2.00000
     20     -20.0134      2.00000
     21     -19.7299      2.00000
     22     -19.2357      2.00000
     23     -19.0842      2.00000
     24     -18.9592      2.00000
     25     -17.8322      2.00000
     26     -17.7397      2.00000
     27     -17.2112      2.00000
     28     -16.8387      2.00000
     29     -16.5621      2.00000
     30     -16.2292      2.00000
     31     -15.8865      2.00000
     32     -15.5630      2.00000
     33     -15.2349      2.00000
     34     -14.9043      2.00000
     35     -14.5759      2.00000
     36     -14.2471      2.00000
     37     -13.9179      2.00000
     38     -13.5893      2.00000
     39     -13.2597      2.00000
     40     -12.9295      2.00000
     41     -12.6809      2.00000
     42     -12.6036      2.00000
     43     -12.5665      2.00000
     44     -12.3580      2.00000
     45     -12.2898      2.00000
     46     -12.2737      2.00000
     47     -12.0531      2.00000
     48     -11.9823      2.00000
     49     -11.9375      2.00000
     50     -11.9314      2.00000
     51     -11.7580      2.00000
     52     -11.6522      2.00000
     53     -11.6240      2.00000
     54     -11.5638      2.00000
     55     -11.4036      2.00000
     56     -11.3031      2.00000
     57     -11.2806      2.00000
     58     -11.1942      2.00000
     59     -11.0528      2.00000
     60     -10.9395      2.00000
     61     -10.8935      2.00000
     62     -10.8734      2.00000
     63     -10.7288      2.00000
     64     -10.6137      2.00000
     65     -10.6023      2.00000
     66     -10.5404      2.00000
     67     -10.4260      2.00000
     68     -10.4014      2.00000
     69     -10.2839      2.00000
     70     -10.2076      2.00000
     71     -10.0697      2.00000
     72      -9.9528      2.00000
     73      -9.8800      2.00000
     74      -9.7410      2.00000
     75      -9.6244      2.00000
     76      -9.5513      2.00000
     77      -9.4127      2.00000
     78      -9.2958      2.00000
     79      -9.2220      2.00000
     80      -9.0835      2.00000
     81      -8.9667      2.00000
     82      -8.8930      2.00000
     83      -8.7543      2.00000
     84      -8.6376      2.00000
     85      -8.5640      2.00000
     86      -8.4254      2.00000
     87      -8.3088      2.00000
     88      -8.2352      2.00000
     89      -8.0965      2.00000
     90      -7.9798      2.00000
     91      -7.9059      2.00000
     92      -7.7669      2.00000
     93      -7.6498      2.00000
     94      -7.5757      2.00000
     95      -7.4368      2.00000
     96      -7.3214      2.00000
     97      -7.2480      2.00000
     98      -7.1108      2.00000
     99      -6.9939      2.00000
    100      -6.9209      2.00000
    101      -6.7762      2.00000
    102      -6.6595      2.00000
    103      -6.5790      2.00000
    104      -6.4423      2.00000
    105      -6.3274      2.00000
    106      -6.2577      2.00000
    107      -6.1134      2.00000
    108      -6.0132      2.00000
    109      -5.9307      2.00000
    110      -5.7677      2.00000
    111      -5.6655      2.00000
    112      -5.5325      2.00000
    113      -5.3166      2.00000
    114      -5.2739      2.00000
    115      -5.0602      2.00000
    116      -4.9917      2.00000
    117      -4.7960      2.00000
    118      -4.7720      2.00000
    119      -4.6711      2.00000
    120      -4.6515      1.52657
    121      -4.5506      0.00000
    122      -4.4540      0.00000
    123      -4.1384      0.00000
    124      -4.1074      0.00000
    125      -3.8921      0.00000
    126      -3.7122      0.00000
    127      -3.5320      0.00000
    128      -3.2580      0.00000
    129      -3.2078      0.00000
    130      -3.0568      0.00000
    131      -2.8760      0.00000
    132      -2.8173      0.00000
    133      -2.6120      0.00000
    134      -2.5695      0.00000
    135      -2.5100      0.00000
    136      -2.5086      0.00000
    137      -2.3865      0.00000
    138      -2.2135      0.00000
    139      -2.2024      0.00000
    140      -2.1796      0.00000
    141      -2.1329      0.00000
    142      -1.8820      0.00000
    143      -1.8500      0.00000
    144      -1.8141      0.00000
    145      -1.6491      0.00000
    146      -1.5646      0.00000
    147      -1.5227      0.00000
    148      -1.4918      0.00000
    149      -1.3981      0.00000
    150      -1.2662      0.00000
    151      -1.2331      0.00000
    152      -1.1931      0.00000
    153      -1.1800      0.00000
    154      -1.1600      0.00000
    155      -1.1464      0.00000
    156      -0.8986      0.00000
    157      -0.8643      0.00000
    158      -0.8367      0.00000
    159      -0.7697      0.00000
    160      -0.6717      0.00000

 k-point     9 :       0.4000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -26.0596      2.00000
      2     -26.0216      2.00000
      3     -25.6872      2.00000
      4     -25.2213      2.00000
      5     -24.9324      2.00000
      6     -24.6191      2.00000
      7     -24.2723      2.00000
      8     -23.9451      2.00000
      9     -23.6201      2.00000
     10     -23.2895      2.00000
     11     -22.9603      2.00000
     12     -22.6317      2.00000
     13     -22.3025      2.00000
     14     -21.9742      2.00000
     15     -21.6443      2.00000
     16     -21.3128      2.00000
     17     -20.9899      2.00000
     18     -20.6608      2.00000
     19     -20.3054      2.00000
     20     -20.0134      2.00000
     21     -19.7299      2.00000
     22     -19.2356      2.00000
     23     -19.0843      2.00000
     24     -18.9591      2.00000
     25     -17.8303      2.00000
     26     -17.7386      2.00000
     27     -17.2137      2.00000
     28     -16.8398      2.00000
     29     -16.5622      2.00000
     30     -16.2298      2.00000
     31     -15.8864      2.00000
     32     -15.5629      2.00000
     33     -15.2351      2.00000
     34     -14.9044      2.00000
     35     -14.5760      2.00000
     36     -14.2472      2.00000
     37     -13.9179      2.00000
     38     -13.5893      2.00000
     39     -13.2597      2.00000
     40     -12.9296      2.00000
     41     -12.6491      2.00000
     42     -12.6037      2.00000
     43     -12.5598      2.00000
     44     -12.4101      2.00000
     45     -12.3067      2.00000
     46     -12.2739      2.00000
     47     -12.0380      2.00000
     48     -11.9511      2.00000
     49     -11.9314      2.00000
     50     -11.8815      2.00000
     51     -11.7920      2.00000
     52     -11.7009      2.00000
     53     -11.6238      2.00000
     54     -11.5442      2.00000
     55     -11.4043      2.00000
     56     -11.3055      2.00000
     57     -11.3043      2.00000
     58     -11.1745      2.00000
     59     -11.0501      2.00000
     60     -10.9600      2.00000
     61     -10.8955      2.00000
     62     -10.8473      2.00000
     63     -10.7251      2.00000
     64     -10.6420      2.00000
     65     -10.6009      2.00000
     66     -10.5200      2.00000
     67     -10.4243      2.00000
     68     -10.3974      2.00000
     69     -10.3100      2.00000
     70     -10.1868      2.00000
     71     -10.0655      2.00000
     72      -9.9781      2.00000
     73      -9.8582      2.00000
     74      -9.7368      2.00000
     75      -9.6506      2.00000
     76      -9.5300      2.00000
     77      -9.4085      2.00000
     78      -9.3220      2.00000
     79      -9.2008      2.00000
     80      -9.0793      2.00000
     81      -8.9925      2.00000
     82      -8.8717      2.00000
     83      -8.7502      2.00000
     84      -8.6635      2.00000
     85      -8.5426      2.00000
     86      -8.4213      2.00000
     87      -8.3348      2.00000
     88      -8.2139      2.00000
     89      -8.0924      2.00000
     90      -8.0058      2.00000
     91      -7.8849      2.00000
     92      -7.7629      2.00000
     93      -7.6754      2.00000
     94      -7.5543      2.00000
     95      -7.4327      2.00000
     96      -7.3474      2.00000
     97      -7.2262      2.00000
     98      -7.1063      2.00000
     99      -7.0205      2.00000
    100      -6.9008      2.00000
    101      -6.7729      2.00000
    102      -6.6839      2.00000
    103      -6.5575      2.00000
    104      -6.4390      2.00000
    105      -6.3519      2.00000
    106      -6.2300      2.00000
    107      -6.1115      2.00000
    108      -6.0434      2.00000
    109      -5.9159      2.00000
    110      -5.7696      2.00000
    111      -5.6785      2.00000
    112      -5.5205      2.00000
    113      -5.3088      2.00000
    114      -5.2682      2.00000
    115      -5.0770      2.00000
    116      -5.0004      2.00000
    117      -4.7939      2.00000
    118      -4.7728      2.00000
    119      -4.6683      2.00000
    120      -4.6460      0.39149
    121      -4.5424      0.00000
    122      -4.3543      0.00000
    123      -4.1654      0.00000
    124      -4.1372      0.00000
    125      -3.9236      0.00000
    126      -3.6756      0.00000
    127      -3.3276      0.00000
    128      -3.2558      0.00000
    129      -3.1936      0.00000
    130      -3.0409      0.00000
    131      -2.9867      0.00000
    132      -2.9136      0.00000
    133      -2.7748      0.00000
    134      -2.6157      0.00000
    135      -2.5251      0.00000
    136      -2.4323      0.00000
    137      -2.3832      0.00000
    138      -2.2349      0.00000
    139      -2.1277      0.00000
    140      -2.1158      0.00000
    141      -2.0660      0.00000
    142      -1.9979      0.00000
    143      -1.9086      0.00000
    144      -1.8900      0.00000
    145      -1.7762      0.00000
    146      -1.6572      0.00000
    147      -1.6300      0.00000
    148      -1.5741      0.00000
    149      -1.4595      0.00000
    150      -1.3967      0.00000
    151      -1.2447      0.00000
    152      -1.2174      0.00000
    153      -1.1203      0.00000
    154      -1.1008      0.00000
    155      -1.0343      0.00000
    156      -0.9157      0.00000
    157      -0.9004      0.00000
    158      -0.7877      0.00000
    159      -0.7204      0.00000
    160      -0.6751      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
 10.542  14.026   0.000  -0.001   0.003  -0.000   0.004  -0.013
 14.026  18.661   0.000  -0.001   0.004  -0.000   0.005  -0.017
  0.000   0.000  -4.612  -0.000   0.000   9.021   0.000  -0.000
 -0.001  -0.001  -0.000  -4.618   0.013   0.000   9.029  -0.021
  0.003   0.004   0.000   0.013  -4.639  -0.000  -0.021   9.062
 -0.000  -0.000   9.021   0.000  -0.000 -19.795  -0.000   0.000
  0.004   0.005   0.000   9.029  -0.021  -0.000 -19.806   0.032
 -0.013  -0.017  -0.000  -0.021   9.062   0.000   0.032 -19.856
 total augmentation occupancy for first ion, spin component:           1
  8.615  -3.872   0.000  -0.487   1.082   0.000  -0.093   0.201
 -3.872   1.859   0.000   0.294  -0.670   0.000   0.056  -0.121
  0.000   0.000   1.201   0.000   0.000   0.073   0.000   0.000
 -0.487   0.294   0.000   1.421  -0.418   0.000   0.105  -0.068
  1.082  -0.670   0.000  -0.418   2.121   0.000  -0.068   0.215
  0.000   0.000   0.073   0.000   0.000   0.005   0.000   0.000
 -0.093   0.056   0.000   0.105  -0.068   0.000   0.009  -0.010
  0.201  -0.121   0.000  -0.068   0.215   0.000  -0.010   0.025


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time     10.7461: real time     10.8268
    FORLOC:  cpu time      0.9347: real time      0.9395
    FORNL :  cpu time     24.6336: real time     24.8675
    STRESS:  cpu time    128.8592: real time    130.0817
    FORCOR:  cpu time      3.0537: real time      3.0696
    FORHAR:  cpu time      1.5466: real time      1.5544
    MIXING:  cpu time      0.3808: real time      0.3828
    OFIELD:  cpu time      0.0001: real time      0.0001

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -4.51900

 E6    (eV) :    -3.3723
 E8    (eV) :    -1.1467
 % E8        : 25.38
    FORVDW:  cpu time      0.5752: real time      0.5781

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    90.84045    90.84045    90.84045
  Ewald  264817.60517259143.04974************     0.00000    -0.00000 -2812.62948
  Hartree264532.60230263032.10922************     0.00000    -0.00000  -804.03167
  E(xc)    -910.53610  -938.99881  -933.04628     0.00000     0.00000   -13.64539
  Local  ************************524294.86760     0.00000    -0.00000  3294.63345
  n-local  -438.84631  -332.90658  -357.31299    -0.07650    -0.05709    49.58217
  augment    13.00838    13.84673    13.67327    -0.00000    -0.00000     0.49020
  Kinetic  3604.20552  4196.57250  4066.73651     0.30726     0.25680   284.02017
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -5.16197    -5.67315    -5.16462    -0.00000     0.00000    -0.29233
  -------------------------------------------------------------------------------------
  Total       3.63858     0.13783     0.19065     0.00000     0.00000    -1.87287
  in kB       2.06502     0.07822     0.10820     0.00000     0.00000    -1.06292
  external pressure =        0.75 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     2823.05
      direct lattice vectors                 reciprocal lattice vectors
     9.395266238  0.000000000  0.000000000     0.106436579  0.000000000  0.224929116
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   *************  0.000000000 63.170182084     0.000000000  0.000000000  0.015830254

  length of vectors
     9.395266238  4.756604528147.687313790     0.248841019  0.210234001  0.015830254


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.152E+03 0.104E-12 -.117E+04   -.157E+03 -.961E-15 0.118E+04   0.391E+01 0.752E-21 -.119E+01   0.408E-01 0.247E-13 0.370E-01
   0.123E+03 -.655E-13 -.773E+03   -.129E+03 0.462E-15 0.776E+03   0.577E+01 0.357E-19 -.259E+01   0.108E-01 -.420E-13 0.189E+00
   0.118E+03 0.459E-12 -.110E+04   -.124E+03 -.868E-15 0.110E+04   0.591E+01 -.247E-19 -.250E+01   0.252E-01 -.706E-14 0.101E+00
   0.121E+03 0.271E-13 0.788E+02   -.127E+03 -.556E-15 -.757E+02   0.577E+01 0.791E-19 -.261E+01   -.578E-03 -.125E-13 0.189E+00
   0.121E+03 0.917E-12 0.185E+03   -.127E+03 -.310E-15 -.182E+03   0.577E+01 0.789E-19 -.261E+01   -.200E-02 -.685E-13 0.187E+00
   0.122E+03 -.862E-13 0.504E+03   -.128E+03 0.287E-14 -.501E+03   0.578E+01 0.826E-19 -.261E+01   -.972E-02 -.220E-13 0.186E+00
   0.121E+03 0.721E-12 -.239E+03   -.127E+03 0.564E-15 0.242E+03   0.577E+01 0.706E-19 -.261E+01   -.739E-03 -.454E-13 0.189E+00
   0.122E+03 -.152E-11 0.396E+03   -.127E+03 0.166E-14 -.393E+03   0.577E+01 0.953E-19 -.261E+01   0.151E-02 0.344E-13 0.192E+00
   0.120E+03 0.153E-12 0.711E+03   -.126E+03 -.138E-14 -.707E+03   0.575E+01 0.271E-19 -.260E+01   0.263E-01 -.662E-15 0.195E+00
   0.121E+03 -.189E-12 -.133E+03   -.127E+03 0.150E-14 0.136E+03   0.577E+01 0.105E-18 -.261E+01   -.237E-03 0.266E-13 0.189E+00
   0.121E+03 -.990E-14 0.291E+03   -.126E+03 0.270E-14 -.288E+03   0.577E+01 -.631E-19 -.260E+01   0.154E-02 -.364E-13 0.186E+00
   0.119E+03 0.739E-12 0.610E+03   -.124E+03 0.471E-15 -.607E+03   0.575E+01 0.986E-19 -.260E+01   0.318E-02 0.346E-13 0.174E+00
   0.122E+03 0.240E-11 -.452E+03   -.127E+03 -.289E-15 0.455E+03   0.577E+01 -.798E-19 -.260E+01   0.126E-02 -.653E-13 0.191E+00
   0.109E+03 0.321E-13 -.978E+03   -.115E+03 0.147E-14 0.981E+03   0.578E+01 -.788E-19 -.264E+01   -.256E-01 -.112E-14 0.153E+00
   0.103E+03 -.504E-12 0.101E+04   -.109E+03 0.599E-15 -.101E+04   0.525E+01 -.455E-18 -.237E+01   0.125E+00 0.821E-13 0.136E+00
   0.119E+03 -.109E-11 -.664E+03   -.125E+03 0.336E-14 0.667E+03   0.578E+01 0.937E-19 -.261E+01   -.164E-02 -.522E-13 0.185E+00
   0.121E+03 -.802E-13 -.346E+03   -.126E+03 0.191E-14 0.349E+03   0.577E+01 -.293E-19 -.261E+01   0.367E-03 0.716E-13 0.189E+00
   0.121E+03 0.211E-13 -.557E+03   -.127E+03 0.250E-14 0.560E+03   0.576E+01 -.256E-19 -.260E+01   -.289E-02 0.825E-14 0.193E+00
   0.149E+03 0.115E-12 0.108E+04   -.154E+03 0.197E-14 -.108E+04   0.562E+01 0.482E-18 -.310E+01   -.187E+00 0.653E-14 0.174E+00
   0.114E+03 0.253E-12 0.936E+03   -.120E+03 0.168E-14 -.933E+03   0.582E+01 0.300E-18 -.254E+01   -.101E-01 0.504E-13 0.127E+00
   0.121E+03 0.282E-12 -.274E+02   -.127E+03 0.302E-14 0.305E+02   0.577E+01 -.110E-19 -.261E+01   0.439E-03 -.163E-12 0.188E+00
   0.131E+03 0.582E-12 0.824E+03   -.136E+03 0.659E-15 -.821E+03   0.587E+01 -.119E-18 -.265E+01   -.552E-01 0.101E-12 0.209E+00
   0.125E+03 -.793E-12 -.871E+03   -.131E+03 0.436E-14 0.874E+03   0.571E+01 0.897E-19 -.257E+01   -.247E-02 0.691E-13 0.197E+00
   0.119E+03 -.759E-12 -.122E+04   -.124E+03 -.290E-15 0.123E+04   0.394E+01 -.165E-20 -.151E+01   -.315E-01 0.137E-13 -.504E-01
   0.296E+02 -.615E-12 -.732E+02   -.348E+02 0.633E-15 0.757E+02   0.545E+01 -.357E-20 -.254E+01   -.271E-03 -.632E-14 0.475E-01
   0.298E+02 0.209E-13 -.153E+03   -.350E+02 0.632E-15 0.155E+03   0.545E+01 0.100E-19 -.254E+01   -.444E-03 -.157E-13 0.488E-01
   0.297E+02 0.565E-12 -.126E+03   -.349E+02 0.510E-15 0.129E+03   0.545E+01 0.680E-20 -.254E+01   0.555E-03 -.280E-13 0.477E-01
   0.296E+02 0.414E-12 -.203E+02   -.348E+02 0.987E-15 0.228E+02   0.545E+01 0.477E-20 -.254E+01   0.933E-04 -.295E-13 0.472E-01
   0.295E+02 0.149E-13 -.998E+02   -.347E+02 0.494E-15 0.102E+03   0.545E+01 -.212E-20 -.254E+01   -.133E-03 0.136E-13 0.473E-01
   0.296E+02 -.299E-13 -.468E+02   -.349E+02 0.939E-15 0.493E+02   0.545E+01 0.777E-20 -.254E+01   0.600E-04 0.952E-14 0.473E-01
   0.316E+02 -.137E-12 -.232E+03   -.368E+02 -.720E-15 0.234E+03   0.545E+01 0.849E-20 -.253E+01   0.201E-02 0.408E-14 0.479E-01
   0.296E+02 -.194E-13 0.631E+01   -.348E+02 -.283E-15 -.379E+01   0.545E+01 -.463E-20 -.254E+01   -.153E-03 -.602E-15 0.471E-01
   0.296E+02 -.209E-13 0.113E+03   -.348E+02 0.672E-15 -.110E+03   0.545E+01 0.765E-20 -.254E+01   -.124E-02 -.890E-14 0.456E-01
   0.295E+02 0.657E-13 0.328E+02   -.348E+02 -.379E-15 -.303E+02   0.545E+01 -.246E-20 -.254E+01   -.650E-04 -.205E-13 0.467E-01
   0.468E+02 0.598E-13 -.308E+03   -.516E+02 0.852E-15 0.310E+03   0.539E+01 -.109E-20 -.251E+01   0.276E-01 -.402E-14 -.692E-02
   0.287E+02 -.128E-12 0.240E+03   -.340E+02 0.841E-15 -.237E+03   0.546E+01 -.779E-20 -.254E+01   0.296E-01 0.226E-13 0.468E-01
   0.289E+02 0.359E-12 -.179E+03   -.342E+02 0.109E-14 0.182E+03   0.545E+01 0.112E-19 -.254E+01   -.177E-02 -.104E-13 0.466E-01
   0.295E+02 -.299E-13 -.207E+03   -.348E+02 0.122E-14 0.210E+03   0.545E+01 0.692E-20 -.253E+01   0.261E-02 -.100E-13 0.447E-01
   0.242E+02 0.353E-12 -.286E+03   -.295E+02 0.769E-15 0.288E+03   0.545E+01 0.952E-20 -.254E+01   -.708E-03 -.106E-13 0.181E-01
   0.297E+02 -.276E-12 0.858E+02   -.350E+02 0.120E-14 -.833E+02   0.545E+01 0.724E-20 -.254E+01   -.182E-03 0.108E-15 0.475E-01
   0.300E+02 -.187E-15 0.165E+03   -.353E+02 0.560E-15 -.162E+03   0.545E+01 0.351E-20 -.254E+01   0.246E-02 -.775E-14 0.508E-01
   0.437E+02 -.323E-12 -.316E+03   -.485E+02 0.740E-15 0.319E+03   0.538E+01 -.542E-20 -.249E+01   0.589E-02 -.344E-14 -.264E-01
   0.295E+02 -.239E-13 0.593E+02   -.348E+02 0.126E-14 -.567E+02   0.545E+01 0.292E-21 -.254E+01   0.593E-03 -.436E-14 0.468E-01
   0.291E+02 0.202E-12 0.139E+03   -.344E+02 0.782E-15 -.136E+03   0.545E+01 0.421E-20 -.254E+01   0.216E-02 0.707E-15 0.450E-01
   0.271E+02 -.400E-13 0.219E+03   -.324E+02 0.854E-15 -.217E+03   0.546E+01 -.864E-20 -.253E+01   0.417E-02 0.214E-13 0.322E-01
   0.307E+02 -.590E-13 0.193E+03   -.360E+02 0.870E-15 -.191E+03   0.546E+01 -.750E-20 -.253E+01   -.111E-01 0.239E-13 0.463E-01
   0.379E+02 0.120E-13 0.265E+03   -.432E+02 0.799E-15 -.263E+03   0.543E+01 0.471E-20 -.256E+01   -.622E-01 -.211E-14 0.541E-01
   0.278E+02 0.657E-13 -.256E+03   -.330E+02 -.501E-15 0.258E+03   0.545E+01 0.911E-20 -.255E+01   -.134E-01 -.865E-14 0.387E-01
   -.117E+03 -.109E-11 -.117E+04   0.151E+03 0.229E-14 0.115E+04   -.339E+02 0.262E-19 0.170E+02   0.345E-01 0.879E-13 0.181E+00
   -.124E+03 0.126E-12 -.759E+03   0.158E+03 -.198E-14 0.743E+03   -.340E+02 -.733E-20 0.168E+02   0.847E-02 -.474E-13 0.244E+00
   -.127E+03 0.173E-11 -.885E+03   0.161E+03 -.262E-14 0.869E+03   -.340E+02 -.341E-18 0.167E+02   -.145E-01 0.148E-12 0.243E+00
   -.139E+03 0.567E-13 -.103E+04   0.173E+03 -.546E-14 0.101E+04   -.339E+02 0.111E-18 0.167E+02   -.946E-02 0.566E-13 0.199E+00
   -.128E+03 0.161E-11 -.627E+03   0.162E+03 -.132E-14 0.611E+03   -.340E+02 0.225E-18 0.167E+02   0.227E-02 -.676E-13 0.234E+00
   -.127E+03 0.126E-11 0.170E+03   0.162E+03 0.190E-14 -.186E+03   -.340E+02 -.344E-18 0.167E+02   0.839E-03 -.132E-12 0.234E+00
   -.127E+03 -.496E-12 -.360E+03   0.161E+03 -.617E-15 0.344E+03   -.340E+02 0.373E-18 0.167E+02   0.205E-03 0.512E-13 0.239E+00
   -.136E+03 -.117E-12 0.153E+04   0.171E+03 -.660E-15 -.154E+04   -.344E+02 -.251E-17 0.186E+02   0.449E+00 -.545E-13 0.430E-02
   -.170E+03 0.691E-12 0.147E+04   0.209E+03 -.178E-14 -.149E+04   -.367E+02 0.818E-18 0.183E+02   0.352E-01 0.158E-14 0.164E+00
   -.121E+03 -.216E-12 0.138E+04   0.155E+03 -.352E-14 -.139E+04   -.336E+02 0.184E-17 0.167E+02   -.975E-01 -.930E-13 0.180E+00
   -.113E+03 -.717E-12 0.122E+04   0.147E+03 -.351E-14 -.124E+04   -.340E+02 0.334E-18 0.167E+02   -.503E-02 0.112E-12 0.292E+00
   -.133E+03 -.365E-13 0.109E+04   0.167E+03 -.332E-14 -.111E+04   -.341E+02 -.216E-18 0.168E+02   0.416E-01 0.825E-13 0.216E+00
   -.129E+03 -.622E-12 0.970E+03   0.164E+03 -.114E-14 -.986E+03   -.340E+02 0.130E-18 0.168E+02   -.926E-02 0.112E-12 0.212E+00
   -.125E+03 -.214E-12 0.833E+03   0.159E+03 -.634E-15 -.849E+03   -.340E+02 0.200E-18 0.167E+02   -.124E-01 0.155E-13 0.241E+00
   -.127E+03 0.121E-11 0.699E+03   0.162E+03 -.606E-14 -.715E+03   -.340E+02 -.247E-18 0.167E+02   0.695E-02 0.857E-13 0.237E+00
   -.128E+03 -.725E-13 0.568E+03   0.162E+03 -.267E-14 -.584E+03   -.340E+02 0.401E-18 0.167E+02   0.815E-04 -.104E-13 0.229E+00
   -.127E+03 -.111E-11 0.435E+03   0.161E+03 -.486E-14 -.451E+03   -.340E+02 0.248E-18 0.167E+02   -.337E-02 0.102E-13 0.234E+00
   -.127E+03 -.119E-13 0.302E+03   0.161E+03 -.333E-14 -.318E+03   -.340E+02 -.417E-18 0.167E+02   0.227E-03 0.544E-13 0.236E+00
   -.108E+03 -.479E-12 -.126E+04   0.144E+03 0.176E-15 0.125E+04   -.342E+02 0.234E-18 0.172E+02   -.501E-01 0.961E-13 0.136E+00
   -.127E+03 -.116E-13 0.373E+02   0.161E+03 0.128E-15 -.533E+02   -.340E+02 -.383E-18 0.167E+02   -.881E-03 0.104E-12 0.236E+00
   -.127E+03 0.531E-12 -.954E+02   0.162E+03 -.330E-14 0.794E+02   -.340E+02 -.791E-20 0.167E+02   -.300E-03 -.318E-13 0.236E+00
   -.127E+03 -.536E-13 -.228E+03   0.161E+03 -.373E-14 0.212E+03   -.340E+02 -.337E-18 0.167E+02   0.117E-02 0.182E-12 0.236E+00
   -.128E+03 -.917E-13 -.493E+03   0.162E+03 -.364E-14 0.477E+03   -.340E+02 -.303E-18 0.167E+02   -.304E-02 0.177E-12 0.238E+00
   -.164E+03 0.967E-12 -.136E+04   0.199E+03 -.479E-15 0.134E+04   -.342E+02 -.123E-18 0.168E+02   -.853E-01 0.680E-13 0.206E-01
 -----------------------------------------------------------------------------------------------
   0.574E+03 0.497E-11 -.252E+03   -.398E-12 -.826E-14 -.250E-11   -.554E+03 0.515E-18 0.285E+03   0.182E+00 0.940E-12 0.978E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -88.32366      0.00000     41.79480        -1.071549     -0.000000      0.556627
    -80.64728      0.00000     38.16234        -0.039929      0.000000      0.109532
    -81.70693      2.37830     40.88669        -0.193551      0.000000      0.211978
    -65.29452      0.00000     30.89740        -0.040043     -0.000000      0.113094
    -58.67779      2.37830     29.98929        -0.039558     -0.000000      0.112667
    -57.61814      0.00000     27.26493        -0.038647     -0.000000      0.112026
    -66.35417      2.37830     33.62175        -0.040108      0.000000      0.112924
    -54.83960      2.37830     28.17305        -0.041026      0.000000      0.114707
    -53.77995      0.00000     25.44870        -0.057258      0.000000      0.126350
    -69.13271      0.00000     32.71364        -0.039986      0.000000      0.112823
    -61.45633      0.00000     29.08117        -0.039941     -0.000000      0.113569
    -51.00141      2.37830     26.35682        -0.039293      0.000000      0.115051
    -70.19236      2.37830     35.43799        -0.039847      0.000000      0.112246
    -84.48547      0.00000     39.97857        -0.068917     -0.000000      0.124996
    -43.32503      2.37830     22.72435        -1.107084      0.000000      0.527924
    -74.03055      2.37830     37.25422        -0.042019     -0.000000      0.113156
    -72.97090      0.00000     34.52987        -0.040069     -0.000000      0.112705
    -76.80909      0.00000     36.34610        -0.040791     -0.000000      0.113138
    -46.10357      0.00000     21.81623        -0.214830      0.000000      0.348922
    -49.94176      0.00000     23.63247        -0.119524      0.000000      0.055627
    -62.51598      2.37830     31.80552        -0.040029     -0.000000      0.113002
    -47.16322      2.37830     24.54058        -0.064090      0.000000      0.119604
    -77.86874      2.37830     39.07045        -0.047179     -0.000000      0.114753
    -85.54512      2.37830     42.70292        -0.652200     -0.000000      0.230654
    -67.34162      2.37830     34.08901        -0.092101      0.000000     -0.561675
    -77.79654      0.00000     36.81336        -0.089018     -0.000000     -0.562713
    -71.17981      2.37830     35.90525        -0.093977     -0.000000     -0.561726
    -63.50343      2.37830     32.27278        -0.092505      0.000000     -0.561545
    -73.95835      0.00000     34.99713        -0.093009     -0.000000     -0.561210
    -70.12016      0.00000     33.18090        -0.092573     -0.000000     -0.561669
    -78.85619      2.37830     39.53771        -0.073270      0.000000     -0.574962
    -66.28197      0.00000     31.36466        -0.092627     -0.000000     -0.561451
    -58.60559      0.00000     27.73220        -0.094289     -0.000000     -0.561511
    -59.66524      2.37830     30.45655        -0.092594     -0.000000     -0.561729
    -89.31111      0.00000     42.26207         0.331352     -0.000000     -0.706598
    -44.31248      2.37830     23.19161        -0.089913     -0.000000     -0.568596
    -75.01800      2.37830     37.72148        -0.091751     -0.000000     -0.560040
    -81.63473      0.00000     38.62960        -0.106218     -0.000000     -0.564048
    -82.69438      2.37830     41.35395        -0.200154     -0.000000     -0.501390
    -55.82705      2.37830     28.64031        -0.093292     -0.000000     -0.560442
    -54.76740      0.00000     25.91596        -0.093571     -0.000000     -0.555984
    -86.53257      2.37830     43.17018         0.283900      0.000000     -0.594006
    -62.44378      0.00000     29.54843        -0.091823     -0.000000     -0.561784
    -51.98886      2.37830     26.82408        -0.087197     -0.000000     -0.564860
    -50.92921      0.00000     24.09973        -0.065965     -0.000000     -0.574390
    -48.15067      2.37830     25.00784        -0.113994     -0.000000     -0.557549
    -47.09102      0.00000     22.28349        -0.266954     -0.000000     -0.567606
    -85.47292      0.00000     40.44583        -0.064825     -0.000000     -0.553394
    -80.65847      2.37830     40.39056         0.311822      0.000000      0.377520
    -79.59882      0.00000     37.66620         0.136240      0.000000      0.447750
    -76.82028      2.37830     38.57432         0.129088      0.000000      0.442403
    -83.43701      0.00000     39.48244         0.161603     -0.000000      0.438121
    -72.98209      2.37830     36.75809         0.135550      0.000000      0.448067
    -61.46752      2.37830     31.30939         0.132186      0.000000      0.449328
    -69.14390      2.37830     34.94185         0.132336     -0.000000      0.448914
    -45.05511      0.00000     21.32010         0.509309     -0.000000      0.223271
    -42.27657      2.37830     22.22822         1.223035     -0.000000     -0.072494
    -48.89330      0.00000     23.13633         0.272854      0.000000      0.431438
    -46.11476      2.37830     24.04445         0.146583     -0.000000      0.432142
    -52.73149      0.00000     24.95257         0.134539     -0.000000      0.445296
    -49.95295      2.37830     25.86069         0.140168      0.000000      0.460659
    -56.56968      0.00000     26.76880         0.133206     -0.000000      0.449293
    -53.79114      2.37830     27.67692         0.130612     -0.000000      0.448823
    -60.40787      0.00000     28.58504         0.132934     -0.000000      0.450343
    -57.62933      2.37830     29.49315         0.132537     -0.000000      0.449473
    -64.24606      0.00000     30.40127         0.131969     -0.000000      0.449132
    -87.27520      0.00000     41.29867         0.670114      0.000000      0.207082
    -68.08425      0.00000     32.21750         0.132245     -0.000000      0.449133
    -65.30571      2.37830     33.12562         0.132149     -0.000000      0.448937
    -71.92244      0.00000     34.03374         0.132623     -0.000000      0.449079
    -75.76063      0.00000     35.84997         0.131695     -0.000000      0.447874
    -84.49666      2.37830     42.20679         0.388442     -0.000000      0.401222
 -----------------------------------------------------------------------------------
    total drift:                               20.100813      0.000000     42.452078


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -481.05977481 eV

  energy  without entropy=     -481.05977481  energy(sigma->0) =     -481.05977481
 


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


    POTLOK:  cpu time      2.5936: real time      2.6074


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


 writing wavefunctions
     LOOP+:  cpu time   7594.8448: real time   7657.5858
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     Tetrahedron method does not include variations of the Fermi             |
|     occupations, so forces and stress will be inaccurate. We suggest        |
|     using a different smearing scheme ISMEAR = 1 or 2 for metals in         |
|     relaxations.                                                            |
|                                                                             |
 -----------------------------------------------------------------------------

    4ORBIT:  cpu time      0.0000: real time      0.0000
 BZINTS: Fermi energy:   -4.651233;  240.000000 electrons
         Band energy:-0.299089E+04;  BLOECHL correction:   -0.005803

 total amount of memory used by VASP MPI-rank0   848999. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     124554. kBytes
   fftplans  :     162241. kBytes
   grid      :     282304. kBytes
   one-center:         55. kBytes
   wavefun   :     249845. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     7766.370
                            User time (sec):     7549.897
                          System time (sec):      216.473
                         Elapsed time (sec):     7830.612
  
                   Maximum memory used (kb):     1583152.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      1379819
                          Major page faults:           97
                 Voluntary context switches:         1356
