 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.21  23:26:40
 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 = 0
   NSW = 0
   ISTART = 1
   ICHARG = 1
   NELM = 600
   AMIN = 0.01

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

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


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.662-  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

 
 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 =     0;   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)
 Gauss-broadening in eV      SIGMA  =   0.03


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


  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     12.3581: real time     12.4312
 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      0.0049: real time      0.0049


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




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


    POTLOK:  cpu time      2.5942: real time      2.6103
    SETDIJ:  cpu time      0.0111: real time      0.0114
     EDDAV:  cpu time    178.2043: real time    179.5410
       DOS:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time     10.9816: real time     11.0433
    MIXING:  cpu time      0.0818: real time      0.0822
    --------------------------------------------
      LOOP:  cpu time    191.8759: real time    193.2913

 eigenvalue-minimisations  :  3552
 total energy-change (2. order) :-0.4765493E+03  (-0.1346891E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0589388 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.296909      0.000000     -0.613698 electrons x Angstroem
 Tr[quadrupol]     -2927.272147

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119891 eV
 added-field ion interaction         24.416291 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40730E-01    rms(broyden)= 0.40729E-01
  rms(prec ) = 0.51295E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.13685431
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266486.32554850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10273186
  PAW double counting   =     21635.19973024   -21685.10401795
  entropy T*S    EENTRO =        -0.01838647
  eigenvalues    EBANDS =     -2991.44675724
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.54930959 eV

  energy without entropy =     -476.53092312  energy(sigma->0) =     -476.54011636


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




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


    POTLOK:  cpu time      2.5641: real time      2.5771
    SETDIJ:  cpu time      0.0105: real time      0.0105
     EDDAV:  cpu time    185.9612: real time    187.4296
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time     10.7789: real time     10.8398
    MIXING:  cpu time      0.0869: real time      0.0875
    --------------------------------------------
      LOOP:  cpu time    199.4026: real time    200.9456

 eigenvalue-minimisations  :  3792
 total energy-change (2. order) :-0.7376855E-01  (-0.3830533E-02)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0860015 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.271773      0.000000     -0.601804 electrons x Angstroem
 Tr[quadrupol]     -2927.603189

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.115289 eV
 added-field ion interaction         23.943054 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12526E+00    rms(broyden)= 0.12526E+00
  rms(prec ) = 0.14720E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2132
  0.2132

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.66822024
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266485.24744782
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.03701139
  PAW double counting   =     21630.93301946   -21680.83251175
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2992.08745382
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.62307815 eV

  energy without entropy =     -476.62307814  energy(sigma->0) =     -476.62307814


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




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


    POTLOK:  cpu time      2.5620: real time      2.5751
    SETDIJ:  cpu time      0.0102: real time      0.0103
     EDDAV:  cpu time    183.9205: real time    185.4231
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time     10.8944: real time     10.9649
    MIXING:  cpu time      0.0819: real time      0.0823
    --------------------------------------------
      LOOP:  cpu time    197.4701: real time    199.0567

 eigenvalue-minimisations  :  3696
 total energy-change (2. order) : 0.6945392E-01  (-0.1639374E-02)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0497114 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.316274      0.000000     -0.622862 electrons x Angstroem
 Tr[quadrupol]     -2927.988489

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.123498 eV
 added-field ion interaction         24.780862 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63087E-01    rms(broyden)= 0.63085E-01
  rms(prec ) = 0.78332E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3907
  0.6212  0.1602

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.49781798
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266486.85575573
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10240882
  PAW double counting   =     21634.58091242   -21684.48660780
  entropy T*S    EENTRO =        -0.01893746
  eigenvalues    EBANDS =     -2991.27954662
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.55362423 eV

  energy without entropy =     -476.53468677  energy(sigma->0) =     -476.54415550


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




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


    POTLOK:  cpu time      2.5099: real time      2.5243
    SETDIJ:  cpu time      0.0104: real time      0.0105
     EDDAV:  cpu time    178.4149: real time    179.7966
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time     10.7781: real time     10.8407
    MIXING:  cpu time      0.0825: real time      0.0829
    --------------------------------------------
      LOOP:  cpu time    191.7969: real time    193.2561

 eigenvalue-minimisations  :  3560
 total energy-change (2. order) :-0.5112035E-01  (-0.1297505E-02)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0835502 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.253225      0.000000     -0.593027 electrons x Angstroem
 Tr[quadrupol]     -2926.959739

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.111950 eV
 added-field ion interaction         23.593864 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10823E+00    rms(broyden)= 0.10823E+00
  rms(prec ) = 0.13240E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3926
  0.5339  0.5339  0.1100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.32236778
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266485.40984942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.07633420
  PAW double counting   =     21632.71489619   -21682.61812306
  entropy T*S    EENTRO =        -0.00000120
  eigenvalues    EBANDS =     -2991.59645322
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.60474457 eV

  energy without entropy =     -476.60474337  energy(sigma->0) =     -476.60474397


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




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


    POTLOK:  cpu time      2.5243: real time      2.5373
    SETDIJ:  cpu time      0.0105: real time      0.0106
     EDDAV:  cpu time    166.8332: real time    168.1660
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time     10.6976: real time     10.7576
    MIXING:  cpu time      0.0839: real time      0.0844
    --------------------------------------------
      LOOP:  cpu time    180.1510: real time    181.5574

 eigenvalue-minimisations  :  3240
 total energy-change (2. order) : 0.1452142E-01  (-0.1180762E-03)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0829798 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.251491      0.000000     -0.592206 electrons x Angstroem
 Tr[quadrupol]     -2926.724339

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.111641 eV
 added-field ion interaction         23.561219 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10440E+00    rms(broyden)= 0.10440E+00
  rms(prec ) = 0.12908E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6560
  0.8981  0.8981  0.7054  0.1225

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.29003225
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266485.51553308
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.08994135
  PAW double counting   =     21633.92812326   -21683.83189980
  entropy T*S    EENTRO =        -0.00005037
  eigenvalues    EBANDS =     -2991.45692092
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.59022315 eV

  energy without entropy =     -476.59017278  energy(sigma->0) =     -476.59019797


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




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


    POTLOK:  cpu time      2.5291: real time      2.5425
    SETDIJ:  cpu time      0.0104: real time      0.0104
     EDDAV:  cpu time    170.2899: real time    171.8411
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time     10.8363: real time     10.8963
    MIXING:  cpu time      0.0942: real time      0.0946
    --------------------------------------------
      LOOP:  cpu time    183.7609: real time    185.3860

 eigenvalue-minimisations  :  3368
 total energy-change (2. order) : 0.1735688E-01  (-0.1025159E-03)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0815291 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.252313      0.000000     -0.592595 electrons x Angstroem
 Tr[quadrupol]     -2926.464935

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.111788 eV
 added-field ion interaction         23.576698 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96012E-01    rms(broyden)= 0.96012E-01
  rms(prec ) = 0.12036E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7887
  1.2573  1.2573  0.1219  0.6535  0.6535

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.30536511
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266485.58902981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10230256
  PAW double counting   =     21634.56253186   -21684.46592171
  entropy T*S    EENTRO =        -0.00116837
  eigenvalues    EBANDS =     -2991.39303008
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.57286627 eV

  energy without entropy =     -476.57169790  energy(sigma->0) =     -476.57228209


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




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


    POTLOK:  cpu time      2.5528: real time      2.5666
    SETDIJ:  cpu time      0.0103: real time      0.0104
     EDDAV:  cpu time    173.9161: real time    175.2771
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time     10.8717: real time     10.9542
    MIXING:  cpu time      0.0892: real time      0.0898
    --------------------------------------------
      LOOP:  cpu time    187.4412: real time    188.8992

 eigenvalue-minimisations  :  3472
 total energy-change (2. order) : 0.2128200E-01  (-0.4054322E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0729546 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.267466      0.000000     -0.599766 electrons x Angstroem
 Tr[quadrupol]     -2926.444348

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.114509 eV
 added-field ion interaction         23.861982 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43726E-01    rms(broyden)= 0.43726E-01
  rms(prec ) = 0.55657E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7693
  1.2692  1.2692  0.1219  0.6779  0.6779  0.5998

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.58792747
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266485.77547044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10773790
  PAW double counting   =     21634.93747769   -21684.83973462
  entropy T*S    EENTRO =        -0.00760705
  eigenvalues    EBANDS =     -2991.46799937
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.55158427 eV

  energy without entropy =     -476.54397722  energy(sigma->0) =     -476.54778074


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




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


    POTLOK:  cpu time      2.5302: real time      2.5468
    SETDIJ:  cpu time      0.0104: real time      0.0105
     EDDAV:  cpu time    167.7024: real time    169.0522
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time     10.8949: real time     10.9604
    MIXING:  cpu time      0.0912: real time      0.0917
    --------------------------------------------
      LOOP:  cpu time    181.2310: real time    182.6634

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) : 0.3220049E-02  (-0.5173409E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0618003 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.285761      0.000000     -0.608423 electrons x Angstroem
 Tr[quadrupol]     -2926.880402

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.117839 eV
 added-field ion interaction         24.206407 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23521E-01    rms(broyden)= 0.23520E-01
  rms(prec ) = 0.29530E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6645
  1.0971  1.0971  0.1219  0.5895  0.5895  0.6661  0.4901

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.92902247
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266486.23754853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.11229385
  PAW double counting   =     21635.18298655   -21685.08676507
  entropy T*S    EENTRO =        -0.01557573
  eigenvalues    EBANDS =     -2991.33886193
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.54836422 eV

  energy without entropy =     -476.53278849  energy(sigma->0) =     -476.54057635


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




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


    POTLOK:  cpu time      2.5354: real time      2.5495
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time    162.6858: real time    163.9606
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     10.8657: real time     10.9325
    MIXING:  cpu time      0.0953: real time      0.0957
    --------------------------------------------
      LOOP:  cpu time    176.1944: real time    177.5506

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) : 0.3292863E-03  (-0.2616933E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0671141 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.286271      0.000000     -0.608664 electrons x Angstroem
 Tr[quadrupol]     -2927.040003

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.117932 eV
 added-field ion interaction         24.216003 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11865E-01    rms(broyden)= 0.11865E-01
  rms(prec ) = 0.15671E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6609
  1.0245  1.0245  0.7861  0.7861  0.1219  0.5444  0.5444  0.4555

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.93852500
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266486.29937333
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.11034231
  PAW double counting   =     21635.07949465   -21684.98387184
  entropy T*S    EENTRO =        -0.01183822
  eigenvalues    EBANDS =     -2991.28739766
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.54803493 eV

  energy without entropy =     -476.53619672  energy(sigma->0) =     -476.54211582


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




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


    POTLOK:  cpu time      2.5312: real time      2.5444
    SETDIJ:  cpu time      0.0107: real time      0.0107
     EDDAV:  cpu time    170.1863: real time    171.5211
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time     10.9005: real time     10.9632
    MIXING:  cpu time      0.0964: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time    183.7267: real time    185.1379

 eigenvalue-minimisations  :  3384
 total energy-change (2. order) : 0.2711408E-03  (-0.4403055E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0659312 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.291134      0.000000     -0.610965 electrons x Angstroem
 Tr[quadrupol]     -2927.231201

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.118826 eV
 added-field ion interaction         24.307552 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58607E-02    rms(broyden)= 0.58607E-02
  rms(prec ) = 0.84348E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7227
  1.0674  1.0674  0.9966  0.9966  0.1219  0.7071  0.5298  0.5085  0.5085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.02918047
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266486.40964384
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10895695
  PAW double counting   =     21635.14656161   -21685.05134147
  entropy T*S    EENTRO =        -0.01275125
  eigenvalues    EBANDS =     -2991.26481042
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.54776379 eV

  energy without entropy =     -476.53501254  energy(sigma->0) =     -476.54138817


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




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


    POTLOK:  cpu time      2.5383: real time      2.5520
    SETDIJ:  cpu time      0.0103: real time      0.0103
     EDDAV:  cpu time    163.8898: real time    165.2144
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time     10.8371: real time     10.8987
    MIXING:  cpu time      0.1052: real time      0.1057
    --------------------------------------------
      LOOP:  cpu time    177.3826: real time    178.7831

 eigenvalue-minimisations  :  3216
 total energy-change (2. order) : 0.6050049E-04  (-0.1963812E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0638198 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.295470      0.000000     -0.613017 electrons x Angstroem
 Tr[quadrupol]     -2927.395029

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119625 eV
 added-field ion interaction         24.389187 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91549E-02    rms(broyden)= 0.91548E-02
  rms(prec ) = 0.11934E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7526
  1.1677  1.1677  1.1294  1.1294  0.1219  0.6631  0.6631  0.5433  0.4704  0.4704

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.11001653
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266486.49930032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10785923
  PAW double counting   =     21635.17633592   -21685.08114642
  entropy T*S    EENTRO =        -0.01427389
  eigenvalues    EBANDS =     -2991.25327850
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.54770329 eV

  energy without entropy =     -476.53342941  energy(sigma->0) =     -476.54056635


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




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


    POTLOK:  cpu time      2.5317: real time      2.5456
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time    154.7030: real time    155.8991
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time     10.8385: real time     10.9098
    MIXING:  cpu time      0.1048: real time      0.1055
    --------------------------------------------
      LOOP:  cpu time    168.1904: real time    169.4725

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) : 0.1011311E-03  (-0.3679761E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0652379 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.296930      0.000000     -0.613708 electrons x Angstroem
 Tr[quadrupol]     -2927.528278

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119895 eV
 added-field ion interaction         24.416668 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36700E-02    rms(broyden)= 0.36699E-02
  rms(prec ) = 0.55380E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8437
  1.3048  1.3048  1.4772  1.4772  0.7759  0.7759  0.1219  0.5780  0.5466  0.4590
  0.4590

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.13722806
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266486.54670798
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10659981
  PAW double counting   =     21635.16596368   -21685.07088704
  entropy T*S    EENTRO =        -0.01327263
  eigenvalues    EBANDS =     -2991.23261021
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.54760216 eV

  energy without entropy =     -476.53432953  energy(sigma->0) =     -476.54096585


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




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


    POTLOK:  cpu time      2.5340: real time      2.5514
    SETDIJ:  cpu time      0.0103: real time      0.0103
     EDDAV:  cpu time    145.4562: real time    146.5884
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time     10.8265: real time     10.8894
    MIXING:  cpu time      0.1079: real time      0.1084
    --------------------------------------------
      LOOP:  cpu time    158.9361: real time    160.1492

 eigenvalue-minimisations  :  2704
 total energy-change (2. order) :-0.8278967E-04  (-0.3761083E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0641242 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.301631      0.000000     -0.615932 electrons x Angstroem
 Tr[quadrupol]     -2927.807371

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.120766 eV
 added-field ion interaction         24.505180 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22606E-02    rms(broyden)= 0.22606E-02
  rms(prec ) = 0.23825E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7900
  1.2830  1.2830  1.4415  1.4415  0.7656  0.7656  0.1219  0.4520  0.4520  0.5492
  0.4624  0.4624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.22486841
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266486.66960415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10454299
  PAW double counting   =     21635.17670939   -21685.08165869
  entropy T*S    EENTRO =        -0.01382652
  eigenvalues    EBANDS =     -2991.19480053
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.54768495 eV

  energy without entropy =     -476.53385843  energy(sigma->0) =     -476.54077169


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




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


    POTLOK:  cpu time      2.5372: real time      2.5511
    SETDIJ:  cpu time      0.0104: real time      0.0104
     EDDAV:  cpu time    164.1463: real time    165.3748
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time     10.9014: real time     10.9675
    MIXING:  cpu time      0.1134: real time      0.1140
    --------------------------------------------
      LOOP:  cpu time    177.7104: real time    179.0194

 eigenvalue-minimisations  :  3232
 total energy-change (2. order) :-0.5898249E-03  (-0.9585141E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0692301 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.294935      0.000000     -0.612764 electrons x Angstroem
 Tr[quadrupol]     -2927.596868

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119526 eV
 added-field ion interaction         24.379120 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25039E-01    rms(broyden)= 0.25038E-01
  rms(prec ) = 0.31411E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8904
  1.2886  1.2886  1.7319  1.7319  1.1561  0.8813  0.8813  0.1219  0.5168  0.5168
  0.5729  0.5030  0.3837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.10004777
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266486.51542504
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10414026
  PAW double counting   =     21635.09553163   -21685.00019906
  entropy T*S    EENTRO =        -0.01042597
  eigenvalues    EBANDS =     -2991.22802852
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.54827477 eV

  energy without entropy =     -476.53784880  energy(sigma->0) =     -476.54306179


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




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


    POTLOK:  cpu time      2.5376: real time      2.5521
    SETDIJ:  cpu time      0.0103: real time      0.0103
     EDDAV:  cpu time    153.3968: real time    154.6068
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time     10.8180: real time     10.8796
    MIXING:  cpu time      0.1157: real time      0.1164
    --------------------------------------------
      LOOP:  cpu time    166.8808: real time    168.1676

 eigenvalue-minimisations  :  2936
 total energy-change (2. order) : 0.6057931E-03  (-0.1870292E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0652585 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.301005      0.000000     -0.615636 electrons x Angstroem
 Tr[quadrupol]     -2927.885571

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.120649 eV
 added-field ion interaction         24.493388 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54577E-02    rms(broyden)= 0.54576E-02
  rms(prec ) = 0.68066E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8888
  1.7930  1.7930  1.2850  1.2850  1.3816  0.8895  0.8895  0.1219  0.4935  0.4935
  0.5876  0.5876  0.5127  0.3290

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.21319341
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266486.69868275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10398608
  PAW double counting   =     21635.20324759   -21685.10780682
  entropy T*S    EENTRO =        -0.01327497
  eigenvalues    EBANDS =     -2991.15441568
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.54766898 eV

  energy without entropy =     -476.53439401  energy(sigma->0) =     -476.54103149


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




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


    POTLOK:  cpu time      2.5402: real time      2.5535
    SETDIJ:  cpu time      0.0103: real time      0.0104
     EDDAV:  cpu time    156.9457: real time    158.1376
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time     11.1073: real time     11.1728
    MIXING:  cpu time      0.1507: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time    170.7555: real time    172.0269

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) :-0.4291041E-04  (-0.8673708E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0640579 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.301986      0.000000     -0.616101 electrons x Angstroem
 Tr[quadrupol]     -2927.955536

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.120832 eV
 added-field ion interaction         24.511866 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.77842E-03    rms(broyden)= 0.77793E-03
  rms(prec ) = 0.95998E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9185
  1.8971  1.8971  1.2859  1.2859  1.3075  0.9207  0.9207  0.8377  0.8377  0.1219
  0.5200  0.5200  0.5297  0.5297  0.3666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.23148929
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266486.73110909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10376603
  PAW double counting   =     21635.22996532   -21685.13435348
  entropy T*S    EENTRO =        -0.01400910
  eigenvalues    EBANDS =     -2991.13954503
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.54771189 eV

  energy without entropy =     -476.53370280  energy(sigma->0) =     -476.54070734


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




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


    POTLOK:  cpu time      2.5652: real time      2.5832
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time    124.5390: real time    125.4831
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time     10.8519: real time     10.9142
    MIXING:  cpu time      0.1262: real time      0.1268
    --------------------------------------------
      LOOP:  cpu time    138.0946: real time    139.1196

 eigenvalue-minimisations  :  2152
 total energy-change (2. order) : 0.7724595E-04  (-0.6907988E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0649645 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.300493      0.000000     -0.615394 electrons x Angstroem
 Tr[quadrupol]     -2927.921448

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.120555 eV
 added-field ion interaction         24.483759 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31242E-02    rms(broyden)= 0.31242E-02
  rms(prec ) = 0.40472E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9650
  1.8831  1.8831  1.2861  1.2861  1.6773  1.4849  0.9152  0.9152  0.8794  0.1219
  0.6687  0.5128  0.5128  0.5212  0.5212  0.3706

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.20365901
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266486.70453464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10398765
  PAW double counting   =     21635.24528573   -21685.14964469
  entropy T*S    EENTRO =        -0.01353005
  eigenvalues    EBANDS =     -2991.13894182
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.54763465 eV

  energy without entropy =     -476.53410460  energy(sigma->0) =     -476.54086962


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




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


    POTLOK:  cpu time      2.5484: real time      2.5616
    SETDIJ:  cpu time      0.0104: real time      0.0104
     EDDAV:  cpu time    115.5634: real time    116.4509
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time     10.9156: real time     10.9849
    MIXING:  cpu time      0.1320: real time      0.1331
    --------------------------------------------
      LOOP:  cpu time    129.1707: real time    130.1418

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.6414086E-04  (-0.5073327E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0643520 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.301745      0.000000     -0.615986 electrons x Angstroem
 Tr[quadrupol]     -2928.036130

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.120787 eV
 added-field ion interaction         24.507327 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10914E-02    rms(broyden)= 0.10913E-02
  rms(prec ) = 0.13684E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9675
  1.9180  1.9180  1.2869  1.2869  2.0052  1.2619  0.9419  0.9419  0.8761  0.8761
  0.1219  0.5091  0.5091  0.6285  0.4942  0.4942  0.3768

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.22699458
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266486.75051024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10359022
  PAW double counting   =     21635.26900298   -21685.17339674
  entropy T*S    EENTRO =        -0.01381437
  eigenvalues    EBANDS =     -2991.11564936
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.54769879 eV

  energy without entropy =     -476.53388441  energy(sigma->0) =     -476.54079160


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




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


    POTLOK:  cpu time      2.5477: real time      2.5616
    SETDIJ:  cpu time      0.0102: real time      0.0103
     EDDAV:  cpu time    120.1733: real time    121.1333
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time     10.8319: real time     10.9020
    MIXING:  cpu time      0.1360: real time      0.1367
    --------------------------------------------
      LOOP:  cpu time    133.7009: real time    134.7457

 eigenvalue-minimisations  :  2080
 total energy-change (2. order) : 0.3007037E-04  (-0.1898982E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0651586 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.300933      0.000000     -0.615602 electrons x Angstroem
 Tr[quadrupol]     -2928.046416

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.120636 eV
 added-field ion interaction         24.492045 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48736E-02    rms(broyden)= 0.48736E-02
  rms(prec ) = 0.60896E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0170
  1.2870  1.2870  1.9101  1.9101  1.9781  1.9781  1.0863  1.0863  0.9279  0.9279
  0.1219  0.7937  0.5095  0.5095  0.6241  0.4962  0.4962  0.3765

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.21186319
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266486.74357816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10363483
  PAW double counting   =     21635.27607700   -21685.18048958
  entropy T*S    EENTRO =        -0.01333709
  eigenvalues    EBANDS =     -2991.10792307
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.54766872 eV

  energy without entropy =     -476.53433163  energy(sigma->0) =     -476.54100017


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




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


    POTLOK:  cpu time      2.5501: real time      2.5631
    SETDIJ:  cpu time      0.0104: real time      0.0104
     EDDAV:  cpu time    120.0060: real time    120.9077
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time     10.8991: real time     10.9713
    MIXING:  cpu time      0.1451: real time      0.1458
    --------------------------------------------
      LOOP:  cpu time    133.6114: real time    134.5991

 eigenvalue-minimisations  :  2056
 total energy-change (2. order) :-0.3680159E-04  (-0.1810329E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0645734 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.301669      0.000000     -0.615950 electrons x Angstroem
 Tr[quadrupol]     -2928.131845

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.120773 eV
 added-field ion interaction         24.505894 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24826E-02    rms(broyden)= 0.24826E-02
  rms(prec ) = 0.30742E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0713
  2.7070  2.3994  1.8871  1.8871  1.2872  1.2872  1.1730  1.1730  0.9353  0.9353
  0.1219  0.7916  0.7916  0.5096  0.5096  0.5967  0.5168  0.4667  0.3778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.22557559
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266486.77418882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10359240
  PAW double counting   =     21635.29089951   -21685.19531739
  entropy T*S    EENTRO =        -0.01364941
  eigenvalues    EBANDS =     -2991.09070156
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.54770552 eV

  energy without entropy =     -476.53405611  energy(sigma->0) =     -476.54088081


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




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


    POTLOK:  cpu time      2.5588: real time      2.5723
    SETDIJ:  cpu time      0.0102: real time      0.0102
     EDDAV:  cpu time    117.3439: real time    118.2514
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time     10.8137: real time     10.8745
    MIXING:  cpu time      0.1539: real time      0.1547
    --------------------------------------------
      LOOP:  cpu time    130.8823: real time    131.8649

 eigenvalue-minimisations  :  2000
 total energy-change (2. order) :-0.2422679E-05  (-0.1624958E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0646490 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.301579      0.000000     -0.615908 electrons x Angstroem
 Tr[quadrupol]     -2928.200018

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.120756 eV
 added-field ion interaction         24.504211 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28729E-02    rms(broyden)= 0.28729E-02
  rms(prec ) = 0.35837E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1237
  3.5963  1.2872  1.2872  1.8666  1.8666  2.0407  1.4885  1.4885  0.9377  0.9377
  0.9076  0.9076  0.1219  0.7505  0.5093  0.5093  0.6105  0.5110  0.4718  0.3776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.22390910
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266486.78336157
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10358792
  PAW double counting   =     21635.28973869   -21685.19417425
  entropy T*S    EENTRO =        -0.01358839
  eigenvalues    EBANDS =     -2991.07990361
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.54770794 eV

  energy without entropy =     -476.53411955  energy(sigma->0) =     -476.54091375


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




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


    POTLOK:  cpu time      2.5576: real time      2.5711
    SETDIJ:  cpu time      0.0103: real time      0.0104
     EDDAV:  cpu time    126.0730: real time    127.0064
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time     10.9171: real time     10.9826
    MIXING:  cpu time      0.1604: real time      0.1614
    --------------------------------------------
      LOOP:  cpu time    139.7199: real time    140.7333

 eigenvalue-minimisations  :  2192
 total energy-change (2. order) :-0.3543295E-04  (-0.1877635E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0643206 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.302001      0.000000     -0.616108 electrons x Angstroem
 Tr[quadrupol]     -2928.294388

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.120834 eV
 added-field ion interaction         24.512147 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15878E-02    rms(broyden)= 0.15878E-02
  rms(prec ) = 0.20036E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2061
  4.9170  2.5612  1.2872  1.2872  1.8604  1.8604  1.7426  1.1943  1.1943  0.9380
  0.9380  0.1219  0.8654  0.8654  0.7182  0.5095  0.5095  0.5986  0.5136  0.4686
  0.3777

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.23176755
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266486.79812431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10344616
  PAW double counting   =     21635.29078743   -21685.19524297
  entropy T*S    EENTRO =        -0.01374878
  eigenvalues    EBANDS =     -2991.07271261
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.54774337 eV

  energy without entropy =     -476.53399459  energy(sigma->0) =     -476.54086898


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




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


    POTLOK:  cpu time      2.5508: real time      2.5664
    SETDIJ:  cpu time      0.0102: real time      0.0103
     EDDAV:  cpu time    121.3597: real time    122.3220
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time     10.8120: real time     10.8745
    MIXING:  cpu time      0.1618: real time      0.1626
    --------------------------------------------
      LOOP:  cpu time    134.8960: real time    135.9372

 eigenvalue-minimisations  :  2088
 total energy-change (2. order) : 0.2084403E-04  (-0.1508893E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0644326 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.301644      0.000000     -0.615938 electrons x Angstroem
 Tr[quadrupol]     -2928.324259

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.120768 eV
 added-field ion interaction         24.505418 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17831E-02    rms(broyden)= 0.17831E-02
  rms(prec ) = 0.22228E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2940
  6.7578  2.7648  1.2872  1.2872  1.8654  1.8654  1.7827  1.2128  1.2128  0.9488
  0.9488  0.9521  0.9521  0.1219  0.7645  0.7645  0.5095  0.5095  0.5995  0.5134
  0.4689  0.3777

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.22510464
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266486.78221054
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10343297
  PAW double counting   =     21635.27796312   -21685.18240850
  entropy T*S    EENTRO =        -0.01371869
  eigenvalues    EBANDS =     -2991.08196969
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.54772253 eV

  energy without entropy =     -476.53400384  energy(sigma->0) =     -476.54086318


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




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


    POTLOK:  cpu time      2.5789: real time      2.5926
    SETDIJ:  cpu time      0.0103: real time      0.0103
     EDDAV:  cpu time    122.1968: real time    123.1199
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time     10.9103: real time     10.9769
    MIXING:  cpu time      0.1701: real time      0.1716
    --------------------------------------------
      LOOP:  cpu time    135.8672: real time    136.8721

 eigenvalue-minimisations  :  2144
 total energy-change (2. order) :-0.2599606E-04  (-0.1289492E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0639930 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.301905      0.000000     -0.616062 electrons x Angstroem
 Tr[quadrupol]     -2928.373517

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.120817 eV
 added-field ion interaction         24.510344 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45812E-03    rms(broyden)= 0.45806E-03
  rms(prec ) = 0.57848E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3604
  7.8681  2.9812  1.2872  1.2872  1.8695  1.8695  1.8916  1.3826  1.3826  0.9426
  0.9426  0.1219  0.9639  0.9639  0.9252  0.9252  0.5095  0.5095  0.7080  0.5981
  0.5136  0.4685  0.3777

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.22998206
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266486.77450923
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10334742
  PAW double counting   =     21635.27284444   -21685.17728143
  entropy T*S    EENTRO =        -0.01398113
  eigenvalues    EBANDS =     -2991.09423481
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.54774853 eV

  energy without entropy =     -476.53376739  energy(sigma->0) =     -476.54075796


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




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


    POTLOK:  cpu time      2.5564: real time      2.5699
    SETDIJ:  cpu time      0.0102: real time      0.0103
     EDDAV:  cpu time    119.6269: real time    120.5847
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time     10.8090: real time     10.8807
    MIXING:  cpu time      0.1757: real time      0.1768
    --------------------------------------------
      LOOP:  cpu time    133.1791: real time    134.2233

 eigenvalue-minimisations  :  2032
 total energy-change (2. order) : 0.9859301E-05  (-0.5886331E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0641715 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.301709      0.000000     -0.615969 electrons x Angstroem
 Tr[quadrupol]     -2928.389472

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.120780 eV
 added-field ion interaction         24.506641 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30416E-03    rms(broyden)= 0.30416E-03
  rms(prec ) = 0.40032E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3963
  8.6227  3.2732  1.2872  1.2872  1.8671  1.8671  1.8740  1.8740  1.1969  1.1969
  0.9440  0.9440  0.1219  0.9107  0.9107  0.9355  0.5095  0.5095  0.7508  0.6738
  0.5945  0.5138  0.4684  0.3777

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.22631584
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266486.75596825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10329090
  PAW double counting   =     21635.27209775   -21685.17654845
  entropy T*S    EENTRO =        -0.01388727
  eigenvalues    EBANDS =     -2991.10912336
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.54773867 eV

  energy without entropy =     -476.53385140  energy(sigma->0) =     -476.54079503


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




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


    POTLOK:  cpu time      2.5589: real time      2.5749
    SETDIJ:  cpu time      0.0103: real time      0.0104
     EDDAV:  cpu time    118.2831: real time    119.1874
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time     10.9209: real time     10.9872
    MIXING:  cpu time      0.1900: real time      0.1910
    --------------------------------------------
      LOOP:  cpu time    131.9648: real time    132.9525

 eigenvalue-minimisations  :  2000
 total energy-change (2. order) :-0.3219806E-04  (-0.1065093E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0639896 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.301981      0.000000     -0.616098 electrons x Angstroem
 Tr[quadrupol]     -2928.445899

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.120831 eV
 added-field ion interaction         24.511762 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42536E-03    rms(broyden)= 0.42535E-03
  rms(prec ) = 0.54149E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4984
 10.3946  3.8080  2.4109  1.2872  1.2872  1.8668  1.8668  1.6096  1.2803  1.2803
  1.2371  0.9446  0.9446  0.1219  0.9333  0.9333  0.8026  0.8026  0.5095  0.5095
  0.6752  0.5952  0.5138  0.4684  0.3777

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.23138610
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266486.73737851
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10312342
  PAW double counting   =     21635.28255633   -21685.18703391
  entropy T*S    EENTRO =        -0.01397778
  eigenvalues    EBANDS =     -2991.13253068
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.54777086 eV

  energy without entropy =     -476.53379308  energy(sigma->0) =     -476.54078197


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




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


    POTLOK:  cpu time      2.5799: real time      2.5931
    SETDIJ:  cpu time      0.0103: real time      0.0104
     EDDAV:  cpu time    120.5909: real time    121.5019
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time     10.8253: real time     10.8930
    MIXING:  cpu time      0.1926: real time      0.1938
    --------------------------------------------
      LOOP:  cpu time    134.2005: real time    135.1935

 eigenvalue-minimisations  :  2072
 total energy-change (2. order) : 0.1362431E-04  (-0.1974982E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0642638 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.301684      0.000000     -0.615958 electrons x Angstroem
 Tr[quadrupol]     -2928.486153

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.120776 eV
 added-field ion interaction         24.506187 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.77360E-03    rms(broyden)= 0.77359E-03
  rms(prec ) = 0.96110E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5342
 11.2713  4.0749  2.5964  1.2872  1.2872  1.8672  1.8672  1.4549  1.4549  1.4074
  0.1219  0.9457  0.9457  1.1086  1.1086  0.9158  0.9158  0.8105  0.8105  0.5095
  0.5095  0.3777  0.6649  0.4684  0.5138  0.5938

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.22586615
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266486.69258037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10305350
  PAW double counting   =     21635.29333317   -21685.19783284
  entropy T*S    EENTRO =        -0.01383655
  eigenvalues    EBANDS =     -2991.17184445
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.54775724 eV

  energy without entropy =     -476.53392069  energy(sigma->0) =     -476.54083896


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




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


    POTLOK:  cpu time      2.5755: real time      2.5922
    SETDIJ:  cpu time      0.0104: real time      0.0104
     EDDAV:  cpu time    123.9937: real time    124.9744
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     10.9229: real time     10.9852
    MIXING:  cpu time      0.2025: real time      0.2035
    --------------------------------------------
      LOOP:  cpu time    137.7060: real time    138.7668

 eigenvalue-minimisations  :  2184
 total energy-change (2. order) :-0.2193117E-04  (-0.5715923E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0640448 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.301903      0.000000     -0.616061 electrons x Angstroem
 Tr[quadrupol]     -2928.524425

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.120816 eV
 added-field ion interaction         24.510297 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23754E-03    rms(broyden)= 0.23752E-03
  rms(prec ) = 0.30860E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6421
 13.2897  4.8083  2.6448  1.2872  1.2872  1.8673  1.8673  1.9500  1.9500  1.2385
  1.2385  0.1219  0.9477  0.9477  1.0232  0.9396  0.9396  0.8272  0.8272  0.5095
  0.5095  0.7356  0.3777  0.4683  0.5139  0.6295  0.5896

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.22993560
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266486.67323571
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10300797
  PAW double counting   =     21635.30156088   -21685.20605965
  entropy T*S    EENTRO =        -0.01395634
  eigenvalues    EBANDS =     -2991.19511607
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.54777917 eV

  energy without entropy =     -476.53382283  energy(sigma->0) =     -476.54080100


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




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


    POTLOK:  cpu time      2.5780: real time      2.5915
    SETDIJ:  cpu time      0.0103: real time      0.0103
     EDDAV:  cpu time    118.3914: real time    119.3001
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time     10.8682: real time     10.9304
    MIXING:  cpu time      0.2081: real time      0.2091
    --------------------------------------------
      LOOP:  cpu time    132.0567: real time    133.0422

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) : 0.3931124E-05  (-0.7780895E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0641943 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.301798      0.000000     -0.616012 electrons x Angstroem
 Tr[quadrupol]     -2928.559596

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.120797 eV
 added-field ion interaction         24.508328 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45645E-03    rms(broyden)= 0.45645E-03
  rms(prec ) = 0.57250E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7411
 15.2451  5.7914  1.2872  1.2872  2.6182  1.8673  1.8673  2.0933  2.0933  1.3193
  1.3193  0.1219  0.9496  0.9496  1.0066  1.0066  1.1176  0.5095  0.5095  0.8461
  0.8461  0.7642  0.7642  0.3777  0.4683  0.5139  0.6225  0.5885

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.22798537
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266486.63756969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10297682
  PAW double counting   =     21635.30758478   -21685.21208359
  entropy T*S    EENTRO =        -0.01386972
  eigenvalues    EBANDS =     -2991.22888336
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.54777524 eV

  energy without entropy =     -476.53390552  energy(sigma->0) =     -476.54084038


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




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


    POTLOK:  cpu time      2.5742: real time      2.5876
    SETDIJ:  cpu time      0.0103: real time      0.0104
     EDDAV:  cpu time    126.0932: real time    127.0732
       DOS:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time     10.9373: real time     11.0002
    MIXING:  cpu time      0.2204: real time      0.2219
    --------------------------------------------
      LOOP:  cpu time    139.8370: real time    140.8947

 eigenvalue-minimisations  :  2216
 total energy-change (2. order) :-0.5664020E-05  (-0.3866975E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0642126 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.301843      0.000000     -0.616033 electrons x Angstroem
 Tr[quadrupol]     -2928.595752

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.120805 eV
 added-field ion interaction         24.509181 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.59412E-03    rms(broyden)= 0.59412E-03
  rms(prec ) = 0.74347E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8113
 16.8699  6.3465  1.2872  1.2872  2.5831  2.3680  2.3680  1.8674  1.8674  1.4451
  1.4451  1.1054  1.1054  0.9477  0.9477  0.1219  0.9259  0.9259  0.8140  0.8140
  0.5095  0.5095  0.7430  0.7430  0.3777  0.4683  0.5139  0.6298  0.5903

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.22883050
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266486.60452315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10296509
  PAW double counting   =     21635.31260286   -21685.21709835
  entropy T*S    EENTRO =        -0.01385444
  eigenvalues    EBANDS =     -2991.26278758
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.54778090 eV

  energy without entropy =     -476.53392647  energy(sigma->0) =     -476.54085369


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




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


    POTLOK:  cpu time      2.5767: real time      2.5901
    SETDIJ:  cpu time      0.0102: real time      0.0103
     EDDAV:  cpu time    126.5803: real time    127.5466
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time     10.8095: real time     10.8795
    MIXING:  cpu time      0.2323: real time      0.2336
    --------------------------------------------
      LOOP:  cpu time    140.2108: real time    141.2617

 eigenvalue-minimisations  :  2192
 total energy-change (2. order) :-0.7793155E-05  (-0.1233931E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0641237 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.301934      0.000000     -0.616076 electrons x Angstroem
 Tr[quadrupol]     -2928.616219

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.120822 eV
 added-field ion interaction         24.510889 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16349E-03    rms(broyden)= 0.16349E-03
  rms(prec ) = 0.20514E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8828
 18.5810  7.1542  2.6437  2.6437  1.2872  1.2872  2.5172  1.8674  1.8674  1.4657
  1.4657  1.1971  1.1971  0.1219  0.9480  0.9480  0.9402  0.9402  0.8439  0.8439
  0.5095  0.5095  0.3777  0.7611  0.4683  0.5139  0.6674  0.6674  0.6555  0.5915

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.23052169
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266486.58808891
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10294632
  PAW double counting   =     21635.30975672   -21685.21424474
  entropy T*S    EENTRO =        -0.01390674
  eigenvalues    EBANDS =     -2991.28085720
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.54778870 eV

  energy without entropy =     -476.53388196  energy(sigma->0) =     -476.54083533


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




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


    POTLOK:  cpu time      2.5776: real time      2.5920
    SETDIJ:  cpu time      0.0103: real time      0.0104
     EDDAV:  cpu time    120.2779: real time    121.2396
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time     10.9407: real time     11.0047
    MIXING:  cpu time      0.2383: real time      0.2395
    --------------------------------------------
      LOOP:  cpu time    134.0464: real time    135.0878

 eigenvalue-minimisations  :  2080
 total energy-change (2. order) : 0.1269815E-05  (-0.6420052E-08)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0641326 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.301913      0.000000     -0.616066 electrons x Angstroem
 Tr[quadrupol]     -2928.628872

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.120818 eV
 added-field ion interaction         24.510494 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16057E-03    rms(broyden)= 0.16057E-03
  rms(prec ) = 0.20349E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0341
 22.4834  7.8390  3.4404  1.2872  1.2872  1.8674  1.8674  2.2795  2.2795  1.9230
  1.4050  1.4050  0.1219  0.9487  0.9487  1.0885  1.0885  0.9720  0.9720  0.5095
  0.5095  0.8245  0.8245  0.3777  0.8398  0.7277  0.7277  0.4683  0.5139  0.5910
  0.6388

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.23013047
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266486.57157651
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10295249
  PAW double counting   =     21635.30647279   -21685.21096201
  entropy T*S    EENTRO =        -0.01390662
  eigenvalues    EBANDS =     -2991.29698220
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.54778743 eV

  energy without entropy =     -476.53388081  energy(sigma->0) =     -476.54083412


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




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


    POTLOK:  cpu time      2.5687: real time      2.5853
    SETDIJ:  cpu time      0.0102: real time      0.0102
     EDDAV:  cpu time    122.6547: real time    123.6415
       DOS:  cpu time      0.0018: real time      0.0019
    CHARGE:  cpu time     10.8436: real time     10.9045
    MIXING:  cpu time      0.2429: real time      0.2444
    --------------------------------------------
      LOOP:  cpu time    136.3219: real time    137.3879

 eigenvalue-minimisations  :  2128
 total energy-change (2. order) :-0.3504716E-05  (-0.4450234E-08)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0641000 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.301951      0.000000     -0.616084 electrons x Angstroem
 Tr[quadrupol]     -2928.644756

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.120825 eV
 added-field ion interaction         24.511197 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22616E-04    rms(broyden)= 0.22609E-04
  rms(prec ) = 0.36012E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1084
 24.4103  8.4598  3.8466  1.2872  1.2872  2.3966  2.3966  1.8674  1.8674  2.0200
  1.5093  1.5093  1.1616  1.1616  0.1219  0.9486  0.9486  0.9636  0.9636  0.8588
  0.8588  0.5095  0.5095  0.3777  0.7887  0.7887  0.7217  0.7217  0.4683  0.5139
  0.5906  0.6330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.23082643
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266486.55887899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10294058
  PAW double counting   =     21635.30658147   -21685.21107383
  entropy T*S    EENTRO =        -0.01392598
  eigenvalues    EBANDS =     -2991.31034478
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.54779093 eV

  energy without entropy =     -476.53386495  energy(sigma->0) =     -476.54082794


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




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


    POTLOK:  cpu time      2.5723: real time      2.5859
    SETDIJ:  cpu time      0.0104: real time      0.0104
     EDDAV:  cpu time    117.8082: real time    118.9322
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time     10.8891: real time     10.9613
    MIXING:  cpu time      0.2587: real time      0.2599
    --------------------------------------------
      LOOP:  cpu time    131.5398: real time    132.7510

 eigenvalue-minimisations  :  1976
 total energy-change (2. order) : 0.2020548E-05  (-0.5655601E-08)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0641276 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.301921      0.000000     -0.616070 electrons x Angstroem
 Tr[quadrupol]     -2928.655879

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.120819 eV
 added-field ion interaction         24.510635 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10782E-03    rms(broyden)= 0.10782E-03
  rms(prec ) = 0.14179E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2033
 26.6137  8.8974  4.7609  2.7127  2.7127  1.2872  1.2872  1.8674  1.8674  1.9090
  1.4461  1.4461  1.4116  0.1219  0.9486  0.9486  1.0704  1.0704  0.9614  0.9614
  0.5095  0.5095  0.3777  0.8388  0.8388  0.8342  0.8342  0.4683  0.5139  0.7260
  0.7260  0.5910  0.6390

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.23027053
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266486.54608330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10293213
  PAW double counting   =     21635.30822747   -21685.21272422
  entropy T*S    EENTRO =        -0.01391396
  eigenvalues    EBANDS =     -2991.32258172
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.54778891 eV

  energy without entropy =     -476.53387495  energy(sigma->0) =     -476.54083193


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




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


    POTLOK:  cpu time      2.6020: real time      2.6171
    SETDIJ:  cpu time      0.0103: real time      0.0103
     EDDAV:  cpu time    114.9365: real time    115.8466
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time     10.8369: real time     10.8996
    MIXING:  cpu time      0.2684: real time      0.2697
    --------------------------------------------
      LOOP:  cpu time    128.6555: real time    129.6448

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) :-0.3557856E-05  (-0.9036533E-08)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0640894 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.301958      0.000000     -0.616087 electrons x Angstroem
 Tr[quadrupol]     -2928.674760

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.120826 eV
 added-field ion interaction         24.511343 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99051E-04    rms(broyden)= 0.99049E-04
  rms(prec ) = 0.13177E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2291
 27.4671  9.1311  5.2668  2.6843  2.6843  1.2872  1.2872  1.8674  1.8674  1.8753
  1.8753  1.4970  1.4970  0.1219  0.9485  0.9485  1.1203  1.1203  0.9485  0.9485
  0.5095  0.5095  0.8859  0.8859  0.9211  0.3777  0.8020  0.8020  0.4683  0.5139
  0.7203  0.7203  0.5909  0.6375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.23097062
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266486.53238993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10291710
  PAW double counting   =     21635.31088858   -21685.21539145
  entropy T*S    EENTRO =        -0.01393746
  eigenvalues    EBANDS =     -2991.33693408
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.54779247 eV

  energy without entropy =     -476.53385501  energy(sigma->0) =     -476.54082374


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




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


    POTLOK:  cpu time      2.5661: real time      2.5790
    SETDIJ:  cpu time      0.0104: real time      0.0104
     EDDAV:  cpu time    117.1575: real time    118.0186
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     10.8970: real time     10.9686
    MIXING:  cpu time      0.2827: real time      0.2848
    --------------------------------------------
      LOOP:  cpu time    130.9150: real time    131.8628

 eigenvalue-minimisations  :  1976
 total energy-change (2. order) : 0.1627901E-05  (-0.5490602E-08)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0641371 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.301936      0.000000     -0.616077 electrons x Angstroem
 Tr[quadrupol]     -2928.688100

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.120822 eV
 added-field ion interaction         24.510915 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14764E-03    rms(broyden)= 0.14764E-03
  rms(prec ) = 0.18972E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2786
 27.9423 10.0203  5.7634  3.0863  1.2872  1.2872  2.4395  2.4395  1.8674  1.8674
  2.3303  1.4693  1.4693  0.1219  1.1581  1.1581  0.9485  0.9485  0.9497  0.9497
  1.0205  0.9211  0.9211  0.5095  0.5095  0.3777  0.7785  0.7785  0.4683  0.5139
  0.7331  0.7331  0.7492  0.5910  0.6402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.23054736
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266486.52362570
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10291103
  PAW double counting   =     21635.31242328   -21685.21692938
  entropy T*S    EENTRO =        -0.01390926
  eigenvalues    EBANDS =     -2991.34529234
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.54779084 eV

  energy without entropy =     -476.53388158  energy(sigma->0) =     -476.54083621


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




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


    POTLOK:  cpu time      2.5676: real time      2.5805
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time    115.1335: real time    115.9966
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time    117.7137: real time    118.5897

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) :-0.4211361E-06  (-0.1166215E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0641371 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.301937      0.000000     -0.616077 electrons x Angstroem
 Tr[quadrupol]     -2928.707511

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.120822 eV
 added-field ion interaction         24.510937 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.23056925
  Ewald energy   TEWEN  =    257900.34570777
  -Hartree energ DENC   =   -266486.51481416
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10291214
  PAW double counting   =     21635.31488718   -21685.21939145
  entropy T*S    EENTRO =        -0.01389330
  eigenvalues    EBANDS =     -2991.35414508
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.54779126 eV

  energy without entropy =     -476.53389796  energy(sigma->0) =     -476.54084461


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




 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 -63.3657       2 -61.8878       3 -62.9220       4 -59.2526       5 -58.9240
       6 -57.9445       7 -60.2355       8 -58.2719       9 -57.3004      10 -59.9079
      11 -58.5939      12 -57.5914      13 -60.8931      14 -62.4970      15 -56.3956
      16 -61.5440      17 -60.5635      18 -61.2178      19 -56.2386      20 -56.5607
      21 -59.5797      22 -57.0116      23 -62.2049      24 -63.4589      25 -44.0683
      26 -45.0524      27 -44.7261      28 -43.4125      29 -44.3955      30 -43.7407
      31 -46.0578      32 -43.0850      33 -41.7725      34 -42.7562      35 -47.5057
      36 -40.1670      37 -45.3726      38 -45.7217      39 -46.6993      40 -42.1040
      41 -41.1347      42 -47.5904      43 -42.4279      44 -41.4336      45 -40.3809
      46 -40.8006      47 -40.0243      48 -46.3089      49 -76.5395      50 -75.4762
      51 -75.7900      52 -76.0755      53 -75.1295      54 -73.1658      55 -74.4795
      56 -69.9159      57 -69.9754      58 -70.1463      59 -70.5930      60 -70.8870
      61 -71.1796      62 -71.5297      63 -71.8579      64 -72.1802      65 -72.5100
      66 -72.8386      67 -76.8467      68 -73.4940      69 -73.8215      70 -74.1496
      71 -74.8035      72 -76.9452
 
 
 
 E-fermi :  -4.6525     XC(G=0):  -2.9122     alpha+bet : -1.7238

 Fermi energy:        -4.6524724297

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.0779      2.00000
      2     -25.9966      2.00000
      3     -25.6864      2.00000
      4     -25.2218      2.00000
      5     -24.9305      2.00000
      6     -24.6180      2.00000
      7     -24.2728      2.00000
      8     -23.9460      2.00000
      9     -23.6219      2.00000
     10     -23.2923      2.00000
     11     -22.9641      2.00000
     12     -22.6365      2.00000
     13     -22.3084      2.00000
     14     -21.9812      2.00000
     15     -21.6525      2.00000
     16     -21.3227      2.00000
     17     -21.0009      2.00000
     18     -20.6723      2.00000
     19     -20.3205      2.00000
     20     -20.0304      2.00000
     21     -19.7390      2.00000
     22     -19.2534      2.00000
     23     -19.1139      2.00000
     24     -18.9670      2.00000
     25     -17.8324      2.00000
     26     -17.7307      2.00000
     27     -17.2145      2.00000
     28     -16.8365      2.00000
     29     -16.5606      2.00000
     30     -16.2281      2.00000
     31     -15.8862      2.00000
     32     -15.5632      2.00000
     33     -15.2362      2.00000
     34     -14.9065      2.00000
     35     -14.5790      2.00000
     36     -14.2512      2.00000
     37     -13.9231      2.00000
     38     -13.5956      2.00000
     39     -13.2672      2.00000
     40     -12.9385      2.00000
     41     -12.6712      2.00000
     42     -12.6138      2.00000
     43     -12.4799      2.00000
     44     -12.2848      2.00000
     45     -12.2434      2.00000
     46     -12.1748      2.00000
     47     -12.0046      2.00000
     48     -11.9448      2.00000
     49     -11.8855      2.00000
     50     -11.8163      2.00000
     51     -11.8027      2.00000
     52     -11.6586      2.00000
     53     -11.6389      2.00000
     54     -11.4973      2.00000
     55     -11.4118      2.00000
     56     -11.3159      2.00000
     57     -11.2186      2.00000
     58     -11.1082      2.00000
     59     -11.0763      2.00000
     60     -10.9095      2.00000
     61     -10.8899      2.00000
     62     -10.7851      2.00000
     63     -10.7549      2.00000
     64     -10.6298      2.00000
     65     -10.5775      2.00000
     66     -10.4625      2.00000
     67     -10.4410      2.00000
     68     -10.4277      2.00000
     69     -10.2401      2.00000
     70     -10.1277      2.00000
     71     -10.0972      2.00000
     72      -9.9103      2.00000
     73      -9.7996      2.00000
     74      -9.7695      2.00000
     75      -9.5849      2.00000
     76      -9.4731      2.00000
     77      -9.4422      2.00000
     78      -9.2564      2.00000
     79      -9.1447      2.00000
     80      -9.1140      2.00000
     81      -8.9280      2.00000
     82      -8.8165      2.00000
     83      -8.7859      2.00000
     84      -8.6003      2.00000
     85      -8.4887      2.00000
     86      -8.4581      2.00000
     87      -8.2724      2.00000
     88      -8.1609      2.00000
     89      -8.1305      2.00000
     90      -7.9449      2.00000
     91      -7.8333      2.00000
     92      -7.8021      2.00000
     93      -7.6162      2.00000
     94      -7.5043      2.00000
     95      -7.4730      2.00000
     96      -7.2877      2.00000
     97      -7.1764      2.00000
     98      -7.1480      2.00000
     99      -6.9638      2.00000
    100      -6.8525      2.00000
    101      -6.8149      2.00000
    102      -6.6325      2.00000
    103      -6.5176      2.00000
    104      -6.4764      2.00000
    105      -6.2937      2.00000
    106      -6.1895      2.00000
    107      -6.1439      2.00000
    108      -5.9907      2.00000
    109      -5.8850      2.00000
    110      -5.8052      2.00000
    111      -5.6645      2.00000
    112      -5.5340      2.00000
    113      -5.3129      2.00000
    114      -5.1941      2.00000
    115      -5.1266      2.00000
    116      -4.9613      2.00000
    117      -4.8415      2.00000
    118      -4.7971      2.00000
    119      -4.7079      1.99098
    120      -4.6917      1.93554
    121      -4.6427      0.64625
    122      -4.6235      0.17244
    123      -4.3026      0.00000
    124      -4.1127      0.00000
    125      -4.0413      0.00000
    126      -3.8638      0.00000
    127      -3.7812      0.00000
    128      -3.6686      0.00000
    129      -3.4759      0.00000
    130      -3.3292      0.00000
    131      -3.2154      0.00000
    132      -3.0140      0.00000
    133      -2.9387      0.00000
    134      -2.9385      0.00000
    135      -2.9256      0.00000
    136      -2.8460      0.00000
    137      -2.7416      0.00000
    138      -2.6970      0.00000
    139      -2.5227      0.00000
    140      -2.3778      0.00000
    141      -2.3518      0.00000
    142      -2.2234      0.00000
    143      -2.0343      0.00000
    144      -2.0186      0.00000
    145      -2.0081      0.00000
    146      -1.9124      0.00000
    147      -1.8600      0.00000
    148      -1.7433      0.00000
    149      -1.6787      0.00000
    150      -1.5789      0.00000
    151      -1.5447      0.00000
    152      -1.3495      0.00000
    153      -1.2587      0.00000
    154      -1.2171      0.00000
    155      -1.1554      0.00000
    156      -1.0200      0.00000
    157      -0.9304      0.00000
    158      -0.8740      0.00000
    159      -0.6919      0.00000
    160      -0.6007      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.0772      2.00000
      2     -25.9974      2.00000
      3     -25.6862      2.00000
      4     -25.2218      2.00000
      5     -24.9305      2.00000
      6     -24.6180      2.00000
      7     -24.2728      2.00000
      8     -23.9460      2.00000
      9     -23.6219      2.00000
     10     -23.2923      2.00000
     11     -22.9641      2.00000
     12     -22.6365      2.00000
     13     -22.3084      2.00000
     14     -21.9812      2.00000
     15     -21.6525      2.00000
     16     -21.3227      2.00000
     17     -21.0009      2.00000
     18     -20.6723      2.00000
     19     -20.3205      2.00000
     20     -20.0304      2.00000
     21     -19.7389      2.00000
     22     -19.2533      2.00000
     23     -19.1143      2.00000
     24     -18.9667      2.00000
     25     -17.8322      2.00000
     26     -17.7306      2.00000
     27     -17.2149      2.00000
     28     -16.8365      2.00000
     29     -16.5605      2.00000
     30     -16.2282      2.00000
     31     -15.8862      2.00000
     32     -15.5633      2.00000
     33     -15.2363      2.00000
     34     -14.9065      2.00000
     35     -14.5791      2.00000
     36     -14.2513      2.00000
     37     -13.9232      2.00000
     38     -13.5957      2.00000
     39     -13.2673      2.00000
     40     -12.9385      2.00000
     41     -12.6680      2.00000
     42     -12.6139      2.00000
     43     -12.4949      2.00000
     44     -12.2849      2.00000
     45     -12.2335      2.00000
     46     -12.1562      2.00000
     47     -12.0037      2.00000
     48     -11.9449      2.00000
     49     -11.9115      2.00000
     50     -11.8363      2.00000
     51     -11.7802      2.00000
     52     -11.6424      2.00000
     53     -11.6389      2.00000
     54     -11.5078      2.00000
     55     -11.4090      2.00000
     56     -11.3163      2.00000
     57     -11.2180      2.00000
     58     -11.1169      2.00000
     59     -11.0659      2.00000
     60     -10.9100      2.00000
     61     -10.8927      2.00000
     62     -10.7968      2.00000
     63     -10.7439      2.00000
     64     -10.6286      2.00000
     65     -10.5759      2.00000
     66     -10.4722      2.00000
     67     -10.4416      2.00000
     68     -10.4182      2.00000
     69     -10.2397      2.00000
     70     -10.1381      2.00000
     71     -10.0865      2.00000
     72      -9.9105      2.00000
     73      -9.8103      2.00000
     74      -9.7586      2.00000
     75      -9.5846      2.00000
     76      -9.4836      2.00000
     77      -9.4317      2.00000
     78      -9.2561      2.00000
     79      -9.1551      2.00000
     80      -9.1034      2.00000
     81      -8.9279      2.00000
     82      -8.8271      2.00000
     83      -8.7753      2.00000
     84      -8.6001      2.00000
     85      -8.4992      2.00000
     86      -8.4475      2.00000
     87      -8.2722      2.00000
     88      -8.1714      2.00000
     89      -8.1198      2.00000
     90      -7.9446      2.00000
     91      -7.8436      2.00000
     92      -7.7915      2.00000
     93      -7.6159      2.00000
     94      -7.5149      2.00000
     95      -7.4625      2.00000
     96      -7.2876      2.00000
     97      -7.1871      2.00000
     98      -7.1373      2.00000
     99      -6.9635      2.00000
    100      -6.8621      2.00000
    101      -6.8056      2.00000
    102      -6.6321      2.00000
    103      -6.5263      2.00000
    104      -6.4690      2.00000
    105      -6.2944      2.00000
    106      -6.1982      2.00000
    107      -6.1356      2.00000
    108      -5.9901      2.00000
    109      -5.8856      2.00000
    110      -5.8020      2.00000
    111      -5.6633      2.00000
    112      -5.5362      2.00000
    113      -5.3102      2.00000
    114      -5.1984      2.00000
    115      -5.1261      2.00000
    116      -4.9567      2.00000
    117      -4.8476      2.00000
    118      -4.7936      2.00000
    119      -4.7089      1.99213
    120      -4.6907      1.92869
    121      -4.6581      1.21084
    122      -4.5743      0.00023
    123      -4.3291      0.00000
    124      -4.0811      0.00000
    125      -4.0691      0.00000
    126      -3.8361      0.00000
    127      -3.7581      0.00000
    128      -3.6264      0.00000
    129      -3.5519      0.00000
    130      -3.4828      0.00000
    131      -3.3169      0.00000
    132      -3.1460      0.00000
    133      -3.0137      0.00000
    134      -2.9889      0.00000
    135      -2.9066      0.00000
    136      -2.6846      0.00000
    137      -2.6549      0.00000
    138      -2.6256      0.00000
    139      -2.5203      0.00000
    140      -2.3619      0.00000
    141      -2.3511      0.00000
    142      -2.2004      0.00000
    143      -2.1887      0.00000
    144      -2.1349      0.00000
    145      -2.0062      0.00000
    146      -1.8944      0.00000
    147      -1.7909      0.00000
    148      -1.6763      0.00000
    149      -1.5755      0.00000
    150      -1.5519      0.00000
    151      -1.3486      0.00000
    152      -1.2946      0.00000
    153      -1.2472      0.00000
    154      -1.1182      0.00000
    155      -1.0442      0.00000
    156      -1.0192      0.00000
    157      -0.9236      0.00000
    158      -0.8273      0.00000
    159      -0.6910      0.00000
    160      -0.5969      0.00000

 k-point     3 :       0.4000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -26.0761      2.00000
      2     -25.9988      2.00000
      3     -25.6860      2.00000
      4     -25.2218      2.00000
      5     -24.9306      2.00000
      6     -24.6180      2.00000
      7     -24.2728      2.00000
      8     -23.9460      2.00000
      9     -23.6219      2.00000
     10     -23.2923      2.00000
     11     -22.9641      2.00000
     12     -22.6365      2.00000
     13     -22.3084      2.00000
     14     -21.9812      2.00000
     15     -21.6525      2.00000
     16     -21.3227      2.00000
     17     -21.0009      2.00000
     18     -20.6723      2.00000
     19     -20.3205      2.00000
     20     -20.0305      2.00000
     21     -19.7388      2.00000
     22     -19.2531      2.00000
     23     -19.1151      2.00000
     24     -18.9661      2.00000
     25     -17.8319      2.00000
     26     -17.7304      2.00000
     27     -17.2156      2.00000
     28     -16.8365      2.00000
     29     -16.5604      2.00000
     30     -16.2284      2.00000
     31     -15.8863      2.00000
     32     -15.5633      2.00000
     33     -15.2364      2.00000
     34     -14.9067      2.00000
     35     -14.5792      2.00000
     36     -14.2515      2.00000
     37     -13.9233      2.00000
     38     -13.5958      2.00000
     39     -13.2674      2.00000
     40     -12.9387      2.00000
     41     -12.6604      2.00000
     42     -12.6140      2.00000
     43     -12.5209      2.00000
     44     -12.2851      2.00000
     45     -12.2150      2.00000
     46     -12.1225      2.00000
     47     -12.0036      2.00000
     48     -11.9517      2.00000
     49     -11.9450      2.00000
     50     -11.8570      2.00000
     51     -11.7585      2.00000
     52     -11.6388      2.00000
     53     -11.6206      2.00000
     54     -11.5237      2.00000
     55     -11.4060      2.00000
     56     -11.3170      2.00000
     57     -11.2172      2.00000
     58     -11.1284      2.00000
     59     -11.0504      2.00000
     60     -10.9109      2.00000
     61     -10.8969      2.00000
     62     -10.8101      2.00000
     63     -10.7326      2.00000
     64     -10.6267      2.00000
     65     -10.5733      2.00000
     66     -10.4833      2.00000
     67     -10.4427      2.00000
     68     -10.4073      2.00000
     69     -10.2390      2.00000
     70     -10.1495      2.00000
     71     -10.0744      2.00000
     72      -9.9107      2.00000
     73      -9.8219      2.00000
     74      -9.7469      2.00000
     75      -9.5841      2.00000
     76      -9.4951      2.00000
     77      -9.4201      2.00000
     78      -9.2557      2.00000
     79      -9.1666      2.00000
     80      -9.0916      2.00000
     81      -8.9276      2.00000
     82      -8.8386      2.00000
     83      -8.7635      2.00000
     84      -8.5997      2.00000
     85      -8.5107      2.00000
     86      -8.4358      2.00000
     87      -8.2719      2.00000
     88      -8.1829      2.00000
     89      -8.1081      2.00000
     90      -7.9442      2.00000
     91      -7.8551      2.00000
     92      -7.7798      2.00000
     93      -7.6156      2.00000
     94      -7.5266      2.00000
     95      -7.4509      2.00000
     96      -7.2874      2.00000
     97      -7.1987      2.00000
     98      -7.1257      2.00000
     99      -6.9629      2.00000
    100      -6.8735      2.00000
    101      -6.7949      2.00000
    102      -6.6315      2.00000
    103      -6.5373      2.00000
    104      -6.4602      2.00000
    105      -6.2955      2.00000
    106      -6.2091      2.00000
    107      -6.1254      2.00000
    108      -5.9891      2.00000
    109      -5.8889      2.00000
    110      -5.7945      2.00000
    111      -5.6613      2.00000
    112      -5.5398      2.00000
    113      -5.3064      2.00000
    114      -5.2049      2.00000
    115      -5.1247      2.00000
    116      -4.9495      2.00000
    117      -4.8567      2.00000
    118      -4.7890      2.00000
    119      -4.7105      1.99376
    120      -4.7104      1.99369
    121      -4.6892      1.91627
    122      -4.3699      0.00000
    123      -4.3588      0.00000
    124      -4.1303      0.00000
    125      -4.0291      0.00000
    126      -3.9814      0.00000
    127      -3.8064      0.00000
    128      -3.7832      0.00000
    129      -3.4938      0.00000
    130      -3.4494      0.00000
    131      -3.2680      0.00000
    132      -3.1888      0.00000
    133      -3.0764      0.00000
    134      -3.0136      0.00000
    135      -2.9591      0.00000
    136      -2.8641      0.00000
    137      -2.6647      0.00000
    138      -2.6237      0.00000
    139      -2.5843      0.00000
    140      -2.4049      0.00000
    141      -2.3495      0.00000
    142      -2.2474      0.00000
    143      -2.1354      0.00000
    144      -2.0029      0.00000
    145      -1.9614      0.00000
    146      -1.8643      0.00000
    147      -1.6724      0.00000
    148      -1.5842      0.00000
    149      -1.5594      0.00000
    150      -1.3473      0.00000
    151      -1.3027      0.00000
    152      -1.2880      0.00000
    153      -1.2278      0.00000
    154      -1.0180      0.00000
    155      -0.9157      0.00000
    156      -0.8108      0.00000
    157      -0.6895      0.00000
    158      -0.6781      0.00000
    159      -0.5867      0.00000
    160      -0.5223      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.0703      2.00000
      2     -25.9992      2.00000
      3     -25.6847      2.00000
      4     -25.2197      2.00000
      5     -24.9289      2.00000
      6     -24.6165      2.00000
      7     -24.2711      2.00000
      8     -23.9443      2.00000
      9     -23.6203      2.00000
     10     -23.2906      2.00000
     11     -22.9624      2.00000
     12     -22.6349      2.00000
     13     -22.3067      2.00000
     14     -21.9795      2.00000
     15     -21.6508      2.00000
     16     -21.3210      2.00000
     17     -20.9992      2.00000
     18     -20.6707      2.00000
     19     -20.3186      2.00000
     20     -20.0287      2.00000
     21     -19.7377      2.00000
     22     -19.2509      2.00000
     23     -19.1132      2.00000
     24     -18.9679      2.00000
     25     -17.8300      2.00000
     26     -17.7280      2.00000
     27     -17.2108      2.00000
     28     -16.8344      2.00000
     29     -16.5587      2.00000
     30     -16.2263      2.00000
     31     -15.8846      2.00000
     32     -15.5617      2.00000
     33     -15.2346      2.00000
     34     -14.9049      2.00000
     35     -14.5774      2.00000
     36     -14.2497      2.00000
     37     -13.9215      2.00000
     38     -13.5940      2.00000
     39     -13.2656      2.00000
     40     -12.9369      2.00000
     41     -12.6787      2.00000
     42     -12.6122      2.00000
     43     -12.5057      2.00000
     44     -12.2944      2.00000
     45     -12.2832      2.00000
     46     -12.1964      2.00000
     47     -12.0121      2.00000
     48     -11.9581      2.00000
     49     -11.9432      2.00000
     50     -11.8647      2.00000
     51     -11.7583      2.00000
     52     -11.6596      2.00000
     53     -11.6373      2.00000
     54     -11.5138      2.00000
     55     -11.3983      2.00000
     56     -11.3141      2.00000
     57     -11.2567      2.00000
     58     -11.1373      2.00000
     59     -11.0505      2.00000
     60     -10.9201      2.00000
     61     -10.9071      2.00000
     62     -10.8191      2.00000
     63     -10.7282      2.00000
     64     -10.6276      2.00000
     65     -10.6020      2.00000
     66     -10.4919      2.00000
     67     -10.4395      2.00000
     68     -10.4018      2.00000
     69     -10.2689      2.00000
     70     -10.1583      2.00000
     71     -10.0704      2.00000
     72      -9.9387      2.00000
     73      -9.8312      2.00000
     74      -9.7427      2.00000
     75      -9.6123      2.00000
     76      -9.5040      2.00000
     77      -9.4155      2.00000
     78      -9.2843      2.00000
     79      -9.1755      2.00000
     80      -9.0872      2.00000
     81      -8.9560      2.00000
     82      -8.8476      2.00000
     83      -8.7591      2.00000
     84      -8.6281      2.00000
     85      -8.5197      2.00000
     86      -8.4314      2.00000
     87      -8.3003      2.00000
     88      -8.1920      2.00000
     89      -8.1036      2.00000
     90      -7.9727      2.00000
     91      -7.8640      2.00000
     92      -7.7753      2.00000
     93      -7.6439      2.00000
     94      -7.5352      2.00000
     95      -7.4466      2.00000
     96      -7.3158      2.00000
     97      -7.2082      2.00000
     98      -7.1212      2.00000
     99      -6.9912      2.00000
    100      -6.8825      2.00000
    101      -6.7875      2.00000
    102      -6.6595      2.00000
    103      -6.5449      2.00000
    104      -6.4538      2.00000
    105      -6.3231      2.00000
    106      -6.2223      2.00000
    107      -6.1206      2.00000
    108      -6.0165      2.00000
    109      -5.9062      2.00000
    110      -5.7736      2.00000
    111      -5.6853      2.00000
    112      -5.5346      2.00000
    113      -5.3140      2.00000
    114      -5.2539      2.00000
    115      -5.0792      2.00000
    116      -4.9940      2.00000
    117      -4.8295      2.00000
    118      -4.7845      2.00000
    119      -4.6964      1.96140
    120      -4.6881      1.90730
    121      -4.5436      0.00000
    122      -4.3766      0.00000
    123      -4.3296      0.00000
    124      -4.1513      0.00000
    125      -4.0296      0.00000
    126      -3.9963      0.00000
    127      -3.6600      0.00000
    128      -3.5644      0.00000
    129      -3.4241      0.00000
    130      -3.2497      0.00000
    131      -3.0996      0.00000
    132      -2.9407      0.00000
    133      -2.8733      0.00000
    134      -2.7685      0.00000
    135      -2.6729      0.00000
    136      -2.6725      0.00000
    137      -2.6592      0.00000
    138      -2.5527      0.00000
    139      -2.4236      0.00000
    140      -2.4109      0.00000
    141      -2.1926      0.00000
    142      -2.1281      0.00000
    143      -2.0772      0.00000
    144      -1.8614      0.00000
    145      -1.7785      0.00000
    146      -1.7622      0.00000
    147      -1.7502      0.00000
    148      -1.5998      0.00000
    149      -1.5445      0.00000
    150      -1.4951      0.00000
    151      -1.4338      0.00000
    152      -1.2915      0.00000
    153      -1.2093      0.00000
    154      -1.1034      0.00000
    155      -0.9872      0.00000
    156      -0.9157      0.00000
    157      -0.8789      0.00000
    158      -0.7789      0.00000
    159      -0.6251      0.00000
    160      -0.5510      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.0698      2.00000
      2     -25.9997      2.00000
      3     -25.6846      2.00000
      4     -25.2196      2.00000
      5     -24.9289      2.00000
      6     -24.6164      2.00000
      7     -24.2711      2.00000
      8     -23.9443      2.00000
      9     -23.6203      2.00000
     10     -23.2906      2.00000
     11     -22.9624      2.00000
     12     -22.6349      2.00000
     13     -22.3067      2.00000
     14     -21.9795      2.00000
     15     -21.6508      2.00000
     16     -21.3210      2.00000
     17     -20.9992      2.00000
     18     -20.6707      2.00000
     19     -20.3186      2.00000
     20     -20.0287      2.00000
     21     -19.7377      2.00000
     22     -19.2508      2.00000
     23     -19.1135      2.00000
     24     -18.9676      2.00000
     25     -17.8294      2.00000
     26     -17.7276      2.00000
     27     -17.2117      2.00000
     28     -16.8347      2.00000
     29     -16.5587      2.00000
     30     -16.2266      2.00000
     31     -15.8847      2.00000
     32     -15.5617      2.00000
     33     -15.2347      2.00000
     34     -14.9049      2.00000
     35     -14.5775      2.00000
     36     -14.2497      2.00000
     37     -13.9216      2.00000
     38     -13.5941      2.00000
     39     -13.2657      2.00000
     40     -12.9369      2.00000
     41     -12.6694      2.00000
     42     -12.6123      2.00000
     43     -12.5141      2.00000
     44     -12.3058      2.00000
     45     -12.2833      2.00000
     46     -12.1785      2.00000
     47     -12.0257      2.00000
     48     -11.9571      2.00000
     49     -11.9433      2.00000
     50     -11.8457      2.00000
     51     -11.7671      2.00000
     52     -11.6621      2.00000
     53     -11.6372      2.00000
     54     -11.5117      2.00000
     55     -11.3985      2.00000
     56     -11.3146      2.00000
     57     -11.2619      2.00000
     58     -11.1355      2.00000
     59     -11.0457      2.00000
     60     -10.9286      2.00000
     61     -10.9079      2.00000
     62     -10.8156      2.00000
     63     -10.7249      2.00000
     64     -10.6265      2.00000
     65     -10.6074      2.00000
     66     -10.4891      2.00000
     67     -10.4395      2.00000
     68     -10.3989      2.00000
     69     -10.2745      2.00000
     70     -10.1558      2.00000
     71     -10.0670      2.00000
     72      -9.9448      2.00000
     73      -9.8284      2.00000
     74      -9.7394      2.00000
     75      -9.6182      2.00000
     76      -9.5013      2.00000
     77      -9.4122      2.00000
     78      -9.2901      2.00000
     79      -9.1729      2.00000
     80      -9.0839      2.00000
     81      -8.9619      2.00000
     82      -8.8449      2.00000
     83      -8.7559      2.00000
     84      -8.6340      2.00000
     85      -8.5170      2.00000
     86      -8.4281      2.00000
     87      -8.3062      2.00000
     88      -8.1893      2.00000
     89      -8.1004      2.00000
     90      -7.9786      2.00000
     91      -7.8614      2.00000
     92      -7.7720      2.00000
     93      -7.6497      2.00000
     94      -7.5326      2.00000
     95      -7.4433      2.00000
     96      -7.3218      2.00000
     97      -7.2055      2.00000
     98      -7.1178      2.00000
     99      -6.9972      2.00000
    100      -6.8800      2.00000
    101      -6.7848      2.00000
    102      -6.6649      2.00000
    103      -6.5426      2.00000
    104      -6.4516      2.00000
    105      -6.3291      2.00000
    106      -6.2177      2.00000
    107      -6.1181      2.00000
    108      -6.0232      2.00000
    109      -5.9024      2.00000
    110      -5.7730      2.00000
    111      -5.6878      2.00000
    112      -5.5335      2.00000
    113      -5.3109      2.00000
    114      -5.2528      2.00000
    115      -5.0862      2.00000
    116      -4.9900      2.00000
    117      -4.8313      2.00000
    118      -4.7848      2.00000
    119      -4.6956      1.95798
    120      -4.6880      1.90568
    121      -4.5822      0.00093
    122      -4.3085      0.00000
    123      -4.2988      0.00000
    124      -4.1874      0.00000
    125      -4.0094      0.00000
    126      -3.9614      0.00000
    127      -3.6568      0.00000
    128      -3.5508      0.00000
    129      -3.3680      0.00000
    130      -3.2860      0.00000
    131      -3.2355      0.00000
    132      -3.0993      0.00000
    133      -2.9515      0.00000
    134      -2.8697      0.00000
    135      -2.7666      0.00000
    136      -2.7234      0.00000
    137      -2.5492      0.00000
    138      -2.4355      0.00000
    139      -2.3616      0.00000
    140      -2.3184      0.00000
    141      -2.1934      0.00000
    142      -2.1468      0.00000
    143      -2.0699      0.00000
    144      -1.9228      0.00000
    145      -1.8913      0.00000
    146      -1.8442      0.00000
    147      -1.7560      0.00000
    148      -1.5444      0.00000
    149      -1.5250      0.00000
    150      -1.4285      0.00000
    151      -1.2956      0.00000
    152      -1.2069      0.00000
    153      -1.0998      0.00000
    154      -1.0397      0.00000
    155      -0.8901      0.00000
    156      -0.8763      0.00000
    157      -0.8095      0.00000
    158      -0.7733      0.00000
    159      -0.5832      0.00000
    160      -0.5506      0.00000

 k-point     6 :       0.4000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -26.0689      2.00000
      2     -26.0007      2.00000
      3     -25.6845      2.00000
      4     -25.2196      2.00000
      5     -24.9289      2.00000
      6     -24.6164      2.00000
      7     -24.2711      2.00000
      8     -23.9443      2.00000
      9     -23.6203      2.00000
     10     -23.2906      2.00000
     11     -22.9624      2.00000
     12     -22.6349      2.00000
     13     -22.3067      2.00000
     14     -21.9795      2.00000
     15     -21.6508      2.00000
     16     -21.3210      2.00000
     17     -20.9992      2.00000
     18     -20.6707      2.00000
     19     -20.3186      2.00000
     20     -20.0288      2.00000
     21     -19.7376      2.00000
     22     -19.2507      2.00000
     23     -19.1140      2.00000
     24     -18.9672      2.00000
     25     -17.8285      2.00000
     26     -17.7271      2.00000
     27     -17.2130      2.00000
     28     -16.8352      2.00000
     29     -16.5587      2.00000
     30     -16.2269      2.00000
     31     -15.8847      2.00000
     32     -15.5617      2.00000
     33     -15.2348      2.00000
     34     -14.9051      2.00000
     35     -14.5776      2.00000
     36     -14.2498      2.00000
     37     -13.9217      2.00000
     38     -13.5942      2.00000
     39     -13.2658      2.00000
     40     -12.9370      2.00000
     41     -12.6543      2.00000
     42     -12.6124      2.00000
     43     -12.5270      2.00000
     44     -12.3132      2.00000
     45     -12.2835      2.00000
     46     -12.1687      2.00000
     47     -12.0381      2.00000
     48     -11.9484      2.00000
     49     -11.9434      2.00000
     50     -11.8421      2.00000
     51     -11.7502      2.00000
     52     -11.6798      2.00000
     53     -11.6372      2.00000
     54     -11.5098      2.00000
     55     -11.3981      2.00000
     56     -11.3155      2.00000
     57     -11.2678      2.00000
     58     -11.1308      2.00000
     59     -11.0398      2.00000
     60     -10.9436      2.00000
     61     -10.9092      2.00000
     62     -10.8100      2.00000
     63     -10.7182      2.00000
     64     -10.6247      2.00000
     65     -10.6176      2.00000
     66     -10.4840      2.00000
     67     -10.4396      2.00000
     68     -10.3940      2.00000
     69     -10.2844      2.00000
     70     -10.1510      2.00000
     71     -10.0613      2.00000
     72      -9.9558      2.00000
     73      -9.8233      2.00000
     74      -9.7336      2.00000
     75      -9.6288      2.00000
     76      -9.4963      2.00000
     77      -9.4067      2.00000
     78      -9.3006      2.00000
     79      -9.1679      2.00000
     80      -9.0783      2.00000
     81      -8.9725      2.00000
     82      -8.8399      2.00000
     83      -8.7502      2.00000
     84      -8.6446      2.00000
     85      -8.5120      2.00000
     86      -8.4225      2.00000
     87      -8.3168      2.00000
     88      -8.1842      2.00000
     89      -8.0947      2.00000
     90      -7.9892      2.00000
     91      -7.8564      2.00000
     92      -7.7665      2.00000
     93      -7.6602      2.00000
     94      -7.5277      2.00000
     95      -7.4377      2.00000
     96      -7.3325      2.00000
     97      -7.2001      2.00000
     98      -7.1122      2.00000
     99      -7.0082      2.00000
    100      -6.8750      2.00000
    101      -6.7803      2.00000
    102      -6.6747      2.00000
    103      -6.5380      2.00000
    104      -6.4482      2.00000
    105      -6.3392      2.00000
    106      -6.2096      2.00000
    107      -6.1142      2.00000
    108      -6.0353      2.00000
    109      -5.8929      2.00000
    110      -5.7757      2.00000
    111      -5.6921      2.00000
    112      -5.5308      2.00000
    113      -5.3050      2.00000
    114      -5.2495      2.00000
    115      -5.0983      2.00000
    116      -4.9860      2.00000
    117      -4.8331      2.00000
    118      -4.7853      2.00000
    119      -4.6952      1.95589
    120      -4.6868      1.89438
    121      -4.6266      0.22327
    122      -4.2736      0.00000
    123      -4.2266      0.00000
    124      -4.1040      0.00000
    125      -3.9808      0.00000
    126      -3.9156      0.00000
    127      -3.7632      0.00000
    128      -3.6252      0.00000
    129      -3.5488      0.00000
    130      -3.2353      0.00000
    131      -3.1684      0.00000
    132      -3.1279      0.00000
    133      -3.0031      0.00000
    134      -2.8757      0.00000
    135      -2.8293      0.00000
    136      -2.7602      0.00000
    137      -2.6382      0.00000
    138      -2.5448      0.00000
    139      -2.4546      0.00000
    140      -2.3378      0.00000
    141      -2.2154      0.00000
    142      -2.1566      0.00000
    143      -2.0781      0.00000
    144      -1.9690      0.00000
    145      -1.8634      0.00000
    146      -1.7574      0.00000
    147      -1.6839      0.00000
    148      -1.5382      0.00000
    149      -1.4245      0.00000
    150      -1.3177      0.00000
    151      -1.2070      0.00000
    152      -1.0964      0.00000
    153      -1.0368      0.00000
    154      -1.0190      0.00000
    155      -0.8795      0.00000
    156      -0.7680      0.00000
    157      -0.5879      0.00000
    158      -0.5525      0.00000
    159      -0.4519      0.00000
    160      -0.4308      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.0558      2.00000
      2     -26.0055      2.00000
      3     -25.6820      2.00000
      4     -25.2162      2.00000
      5     -24.9262      2.00000
      6     -24.6139      2.00000
      7     -24.2683      2.00000
      8     -23.9416      2.00000
      9     -23.6176      2.00000
     10     -23.2879      2.00000
     11     -22.9597      2.00000
     12     -22.6321      2.00000
     13     -22.3040      2.00000
     14     -21.9768      2.00000
     15     -21.6481      2.00000
     16     -21.3182      2.00000
     17     -20.9965      2.00000
     18     -20.6681      2.00000
     19     -20.3156      2.00000
     20     -20.0260      2.00000
     21     -19.7357      2.00000
     22     -19.2468      2.00000
     23     -19.1122      2.00000
     24     -18.9692      2.00000
     25     -17.8261      2.00000
     26     -17.7236      2.00000
     27     -17.2049      2.00000
     28     -16.8312      2.00000
     29     -16.5557      2.00000
     30     -16.2235      2.00000
     31     -15.8821      2.00000
     32     -15.5592      2.00000
     33     -15.2320      2.00000
     34     -14.9023      2.00000
     35     -14.5749      2.00000
     36     -14.2471      2.00000
     37     -13.9190      2.00000
     38     -13.5915      2.00000
     39     -13.2630      2.00000
     40     -12.9343      2.00000
     41     -12.6923      2.00000
     42     -12.6097      2.00000
     43     -12.5586      2.00000
     44     -12.3126      2.00000
     45     -12.2807      2.00000
     46     -12.2722      2.00000
     47     -12.0616      2.00000
     48     -11.9907      2.00000
     49     -11.9586      2.00000
     50     -11.9406      2.00000
     51     -11.7290      2.00000
     52     -11.6348      2.00000
     53     -11.6256      2.00000
     54     -11.5666      2.00000
     55     -11.3956      2.00000
     56     -11.3110      2.00000
     57     -11.2639      2.00000
     58     -11.1992      2.00000
     59     -11.0472      2.00000
     60     -10.9251      2.00000
     61     -10.9032      2.00000
     62     -10.8820      2.00000
     63     -10.7239      2.00000
     64     -10.6239      2.00000
     65     -10.5959      2.00000
     66     -10.5467      2.00000
     67     -10.4372      2.00000
     68     -10.3978      2.00000
     69     -10.2677      2.00000
     70     -10.2151      2.00000
     71     -10.0672      2.00000
     72      -9.9379      2.00000
     73      -9.8889      2.00000
     74      -9.7393      2.00000
     75      -9.6099      2.00000
     76      -9.5608      2.00000
     77      -9.4119      2.00000
     78      -9.2823      2.00000
     79      -9.2324      2.00000
     80      -9.0838      2.00000
     81      -8.9542      2.00000
     82      -8.9046      2.00000
     83      -8.7557      2.00000
     84      -8.6262      2.00000
     85      -8.5767      2.00000
     86      -8.4279      2.00000
     87      -8.2984      2.00000
     88      -8.2490      2.00000
     89      -8.1003      2.00000
     90      -7.9706      2.00000
     91      -7.9208      2.00000
     92      -7.7718      2.00000
     93      -7.6420      2.00000
     94      -7.5920      2.00000
     95      -7.4431      2.00000
     96      -7.3148      2.00000
     97      -7.2658      2.00000
     98      -7.1186      2.00000
     99      -6.9882      2.00000
    100      -6.9389      2.00000
    101      -6.7844      2.00000
    102      -6.6561      2.00000
    103      -6.5994      2.00000
    104      -6.4524      2.00000
    105      -6.3267      2.00000
    106      -6.2822      2.00000
    107      -6.1219      2.00000
    108      -6.0099      2.00000
    109      -5.9488      2.00000
    110      -5.7752      2.00000
    111      -5.6690      2.00000
    112      -5.5480      2.00000
    113      -5.3375      2.00000
    114      -5.2938      2.00000
    115      -5.0575      2.00000
    116      -5.0061      2.00000
    117      -4.8177      2.00000
    118      -4.7813      2.00000
    119      -4.6927      1.94205
    120      -4.6710      1.61775
    121      -4.5266      0.00000
    122      -4.5093      0.00000
    123      -4.1126      0.00000
    124      -4.0877      0.00000
    125      -3.8696      0.00000
    126      -3.7290      0.00000
    127      -3.5788      0.00000
    128      -3.2603      0.00000
    129      -3.1945      0.00000
    130      -3.0585      0.00000
    131      -2.8440      0.00000
    132      -2.8242      0.00000
    133      -2.6438      0.00000
    134      -2.5392      0.00000
    135      -2.5179      0.00000
    136      -2.3532      0.00000
    137      -2.2492      0.00000
    138      -2.2262      0.00000
    139      -2.1498      0.00000
    140      -2.1426      0.00000
    141      -1.8750      0.00000
    142      -1.8747      0.00000
    143      -1.8632      0.00000
    144      -1.8262      0.00000
    145      -1.7975      0.00000
    146      -1.6125      0.00000
    147      -1.5145      0.00000
    148      -1.4909      0.00000
    149      -1.3837      0.00000
    150      -1.3054      0.00000
    151      -1.1896      0.00000
    152      -1.1610      0.00000
    153      -1.0789      0.00000
    154      -0.9873      0.00000
    155      -0.9066      0.00000
    156      -0.8648      0.00000
    157      -0.8588      0.00000
    158      -0.8328      0.00000
    159      -0.7176      0.00000
    160      -0.6333      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.0557      2.00000
      2     -26.0056      2.00000
      3     -25.6820      2.00000
      4     -25.2162      2.00000
      5     -24.9262      2.00000
      6     -24.6139      2.00000
      7     -24.2683      2.00000
      8     -23.9416      2.00000
      9     -23.6176      2.00000
     10     -23.2879      2.00000
     11     -22.9597      2.00000
     12     -22.6321      2.00000
     13     -22.3040      2.00000
     14     -21.9768      2.00000
     15     -21.6481      2.00000
     16     -21.3182      2.00000
     17     -20.9965      2.00000
     18     -20.6681      2.00000
     19     -20.3156      2.00000
     20     -20.0260      2.00000
     21     -19.7357      2.00000
     22     -19.2468      2.00000
     23     -19.1122      2.00000
     24     -18.9691      2.00000
     25     -17.8249      2.00000
     26     -17.7229      2.00000
     27     -17.2064      2.00000
     28     -16.8319      2.00000
     29     -16.5558      2.00000
     30     -16.2239      2.00000
     31     -15.8821      2.00000
     32     -15.5591      2.00000
     33     -15.2321      2.00000
     34     -14.9024      2.00000
     35     -14.5749      2.00000
     36     -14.2472      2.00000
     37     -13.9190      2.00000
     38     -13.5915      2.00000
     39     -13.2631      2.00000
     40     -12.9344      2.00000
     41     -12.6760      2.00000
     42     -12.6097      2.00000
     43     -12.5552      2.00000
     44     -12.3486      2.00000
     45     -12.2808      2.00000
     46     -12.2786      2.00000
     47     -12.0477      2.00000
     48     -11.9757      2.00000
     49     -11.9407      2.00000
     50     -11.9310      2.00000
     51     -11.7494      2.00000
     52     -11.6442      2.00000
     53     -11.6346      2.00000
     54     -11.5575      2.00000
     55     -11.3982      2.00000
     56     -11.3118      2.00000
     57     -11.2747      2.00000
     58     -11.1887      2.00000
     59     -11.0476      2.00000
     60     -10.9341      2.00000
     61     -10.9044      2.00000
     62     -10.8682      2.00000
     63     -10.7242      2.00000
     64     -10.6230      2.00000
     65     -10.6085      2.00000
     66     -10.5361      2.00000
     67     -10.4362      2.00000
     68     -10.3976      2.00000
     69     -10.2797      2.00000
     70     -10.2041      2.00000
     71     -10.0668      2.00000
     72      -9.9495      2.00000
     73      -9.8774      2.00000
     74      -9.7390      2.00000
     75      -9.6219      2.00000
     76      -9.5496      2.00000
     77      -9.4116      2.00000
     78      -9.2943      2.00000
     79      -9.2212      2.00000
     80      -9.0834      2.00000
     81      -8.9661      2.00000
     82      -8.8934      2.00000
     83      -8.7553      2.00000
     84      -8.6381      2.00000
     85      -8.5654      2.00000
     86      -8.4276      2.00000
     87      -8.3104      2.00000
     88      -8.2378      2.00000
     89      -8.0999      2.00000
     90      -7.9825      2.00000
     91      -7.9097      2.00000
     92      -7.7715      2.00000
     93      -7.6538      2.00000
     94      -7.5808      2.00000
     95      -7.4428      2.00000
     96      -7.3267      2.00000
     97      -7.2545      2.00000
     98      -7.1179      2.00000
     99      -7.0003      2.00000
    100      -6.9283      2.00000
    101      -6.7845      2.00000
    102      -6.6673      2.00000
    103      -6.5880      2.00000
    104      -6.4525      2.00000
    105      -6.3374      2.00000
    106      -6.2684      2.00000
    107      -6.1233      2.00000
    108      -6.0231      2.00000
    109      -5.9406      2.00000
    110      -5.7784      2.00000
    111      -5.6752      2.00000
    112      -5.5414      2.00000
    113      -5.3333      2.00000
    114      -5.2873      2.00000
    115      -5.0702      2.00000
    116      -5.0113      2.00000
    117      -4.8164      2.00000
    118      -4.7817      2.00000
    119      -4.6908      1.92938
    120      -4.6669      1.50340
    121      -4.5388      0.00000
    122      -4.4448      0.00000
    123      -4.1303      0.00000
    124      -4.0950      0.00000
    125      -3.8836      0.00000
    126      -3.7058      0.00000
    127      -3.5107      0.00000
    128      -3.2502      0.00000
    129      -3.2018      0.00000
    130      -3.0456      0.00000
    131      -2.8696      0.00000
    132      -2.8082      0.00000
    133      -2.5845      0.00000
    134      -2.5618      0.00000
    135      -2.5021      0.00000
    136      -2.4883      0.00000
    137      -2.3743      0.00000
    138      -2.1946      0.00000
    139      -2.1811      0.00000
    140      -2.1722      0.00000
    141      -2.1236      0.00000
    142      -1.8677      0.00000
    143      -1.8456      0.00000
    144      -1.8025      0.00000
    145      -1.6228      0.00000
    146      -1.5434      0.00000
    147      -1.5194      0.00000
    148      -1.4853      0.00000
    149      -1.3756      0.00000
    150      -1.2408      0.00000
    151      -1.2092      0.00000
    152      -1.1912      0.00000
    153      -1.1587      0.00000
    154      -1.1560      0.00000
    155      -1.1251      0.00000
    156      -0.8708      0.00000
    157      -0.8625      0.00000
    158      -0.8340      0.00000
    159      -0.7422      0.00000
    160      -0.6459      0.00000

 k-point     9 :       0.4000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -26.0555      2.00000
      2     -26.0057      2.00000
      3     -25.6820      2.00000
      4     -25.2162      2.00000
      5     -24.9262      2.00000
      6     -24.6139      2.00000
      7     -24.2683      2.00000
      8     -23.9416      2.00000
      9     -23.6176      2.00000
     10     -23.2879      2.00000
     11     -22.9597      2.00000
     12     -22.6321      2.00000
     13     -22.3040      2.00000
     14     -21.9768      2.00000
     15     -21.6481      2.00000
     16     -21.3182      2.00000
     17     -20.9965      2.00000
     18     -20.6681      2.00000
     19     -20.3156      2.00000
     20     -20.0260      2.00000
     21     -19.7357      2.00000
     22     -19.2468      2.00000
     23     -19.1123      2.00000
     24     -18.9691      2.00000
     25     -17.8230      2.00000
     26     -17.7219      2.00000
     27     -17.2089      2.00000
     28     -16.8331      2.00000
     29     -16.5559      2.00000
     30     -16.2246      2.00000
     31     -15.8821      2.00000
     32     -15.5590      2.00000
     33     -15.2322      2.00000
     34     -14.9024      2.00000
     35     -14.5749      2.00000
     36     -14.2472      2.00000
     37     -13.9191      2.00000
     38     -13.5916      2.00000
     39     -13.2632      2.00000
     40     -12.9344      2.00000
     41     -12.6449      2.00000
     42     -12.6097      2.00000
     43     -12.5483      2.00000
     44     -12.4005      2.00000
     45     -12.2955      2.00000
     46     -12.2809      2.00000
     47     -12.0330      2.00000
     48     -11.9452      2.00000
     49     -11.9407      2.00000
     50     -11.8747      2.00000
     51     -11.7824      2.00000
     52     -11.6929      2.00000
     53     -11.6344      2.00000
     54     -11.5377      2.00000
     55     -11.3988      2.00000
     56     -11.3130      2.00000
     57     -11.2999      2.00000
     58     -11.1691      2.00000
     59     -11.0448      2.00000
     60     -10.9547      2.00000
     61     -10.9063      2.00000
     62     -10.8420      2.00000
     63     -10.7203      2.00000
     64     -10.6371      2.00000
     65     -10.6215      2.00000
     66     -10.5157      2.00000
     67     -10.4344      2.00000
     68     -10.3934      2.00000
     69     -10.3061      2.00000
     70     -10.1833      2.00000
     71     -10.0625      2.00000
     72      -9.9750      2.00000
     73      -9.8555      2.00000
     74      -9.7346      2.00000
     75      -9.6484      2.00000
     76      -9.5282      2.00000
     77      -9.4073      2.00000
     78      -9.3207      2.00000
     79      -9.2000      2.00000
     80      -9.0790      2.00000
     81      -8.9923      2.00000
     82      -8.8719      2.00000
     83      -8.7510      2.00000
     84      -8.6643      2.00000
     85      -8.5440      2.00000
     86      -8.4232      2.00000
     87      -8.3367      2.00000
     88      -8.2164      2.00000
     89      -8.0955      2.00000
     90      -8.0089      2.00000
     91      -7.8885      2.00000
     92      -7.7672      2.00000
     93      -7.6798      2.00000
     94      -7.5593      2.00000
     95      -7.4384      2.00000
     96      -7.3532      2.00000
     97      -7.2326      2.00000
     98      -7.1131      2.00000
     99      -7.0272      2.00000
    100      -6.9081      2.00000
    101      -6.7810      2.00000
    102      -6.6920      2.00000
    103      -6.5662      2.00000
    104      -6.4490      2.00000
    105      -6.3624      2.00000
    106      -6.2409      2.00000
    107      -6.1212      2.00000
    108      -6.0532      2.00000
    109      -5.9258      2.00000
    110      -5.7804      2.00000
    111      -5.6884      2.00000
    112      -5.5292      2.00000
    113      -5.3250      2.00000
    114      -5.2811      2.00000
    115      -5.0880      2.00000
    116      -5.0203      2.00000
    117      -4.8145      2.00000
    118      -4.7824      2.00000
    119      -4.6880      1.90601
    120      -4.6608      1.30473
    121      -4.5301      0.00000
    122      -4.3460      0.00000
    123      -4.1547      0.00000
    124      -4.1270      0.00000
    125      -3.9147      0.00000
    126      -3.6696      0.00000
    127      -3.3062      0.00000
    128      -3.2494      0.00000
    129      -3.1872      0.00000
    130      -3.0298      0.00000
    131      -2.9654      0.00000
    132      -2.9070      0.00000
    133      -2.7652      0.00000
    134      -2.6087      0.00000
    135      -2.5162      0.00000
    136      -2.4141      0.00000
    137      -2.3616      0.00000
    138      -2.2306      0.00000
    139      -2.1136      0.00000
    140      -2.1010      0.00000
    141      -2.0386      0.00000
    142      -1.9766      0.00000
    143      -1.9040      0.00000
    144      -1.8683      0.00000
    145      -1.7706      0.00000
    146      -1.6358      0.00000
    147      -1.6015      0.00000
    148      -1.5715      0.00000
    149      -1.4541      0.00000
    150      -1.3731      0.00000
    151      -1.2431      0.00000
    152      -1.1924      0.00000
    153      -1.1164      0.00000
    154      -1.0790      0.00000
    155      -1.0092      0.00000
    156      -0.9150      0.00000
    157      -0.8766      0.00000
    158      -0.7866      0.00000
    159      -0.6927      0.00000
    160      -0.6510      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
 10.541  14.025   0.000  -0.001   0.003  -0.000   0.004  -0.013
 14.025  18.660   0.000  -0.001   0.004  -0.000   0.005  -0.017
  0.000   0.000  -4.612   0.000   0.000   9.019  -0.000  -0.000
 -0.001  -0.001   0.000  -4.617   0.013  -0.000   9.027  -0.021
  0.003   0.004   0.000   0.013  -4.638  -0.000  -0.021   9.060
 -0.000  -0.000   9.019  -0.000  -0.000 -19.792   0.000   0.000
  0.004   0.005  -0.000   9.027  -0.021   0.000 -19.802   0.032
 -0.013  -0.017  -0.000  -0.021   9.060   0.000   0.032 -19.853
 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   1.202   0.000   0.000   0.073   0.000   0.000
 -0.487   0.294   0.000   1.422  -0.417   0.000   0.105  -0.068
  1.082  -0.670   0.000  -0.417   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     10.8683: real time     10.9332
    FORLOC:  cpu time      0.9383: real time      0.9427
    FORNL :  cpu time     24.6381: real time     24.8494
    STRESS:  cpu time    130.0028: real time    131.1504
    FORCOR:  cpu time      3.0632: real time      3.0857
    FORHAR:  cpu time      1.5372: real time      1.5449
    MIXING:  cpu time      0.2921: real time      0.2957
    OFIELD:  cpu time      0.0002: real time      0.0005

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

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

 E6    (eV) :    -3.3723
 E8    (eV) :    -1.1467
 % E8        : 25.38
    FORVDW:  cpu time      0.5754: real time      0.5785

  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
  Hartree264566.55778263065.67588************     0.00000    -0.00000  -803.98217
  E(xc)    -910.53440  -938.99740  -933.04374     0.00000     0.00000   -13.64555
  Local  ************************524329.00425     0.00000    -0.00000  3294.61418
  n-local  -438.88073  -332.86778  -357.28888    -0.06872    -0.04024    49.59348
  augment    13.01354    13.84461    13.67215    -0.00000     0.00000     0.49045
  Kinetic  3604.58121  4196.47392  4066.76738     0.27263     0.18101   283.88026
  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       3.76302     0.09444     0.44346     0.00000     0.00000    -1.97116
  in kB       2.13565     0.05360     0.25168     0.00000     0.00000    -1.11870
  external pressure =        0.81 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 0.237E-12 -.117E+04   -.157E+03 -.961E-15 0.118E+04   0.390E+01 -.762E-19 -.117E+01   0.653E-03 -.194E-13 0.624E-02
   0.123E+03 -.945E-13 -.773E+03   -.129E+03 0.462E-15 0.776E+03   0.577E+01 0.686E-19 -.259E+01   0.241E-03 -.171E-13 0.889E-02
   0.118E+03 0.494E-12 -.110E+04   -.124E+03 -.868E-15 0.110E+04   0.591E+01 0.445E-19 -.250E+01   0.716E-03 -.104E-13 0.734E-02
   0.121E+03 -.133E-14 0.790E+02   -.127E+03 -.556E-15 -.757E+02   0.577E+01 -.458E-20 -.261E+01   -.156E-04 0.117E-13 0.878E-02
   0.121E+03 0.104E-11 0.185E+03   -.127E+03 -.310E-15 -.182E+03   0.577E+01 0.921E-19 -.261E+01   0.479E-04 0.925E-14 0.884E-02
   0.122E+03 -.182E-13 0.504E+03   -.128E+03 0.287E-14 -.501E+03   0.579E+01 -.662E-19 -.261E+01   0.462E-04 0.280E-13 0.882E-02
   0.121E+03 0.848E-12 -.239E+03   -.127E+03 0.564E-15 0.242E+03   0.577E+01 0.913E-19 -.261E+01   -.131E-04 0.975E-14 0.867E-02
   0.122E+03 -.159E-11 0.397E+03   -.127E+03 0.166E-14 -.393E+03   0.577E+01 0.680E-19 -.261E+01   -.128E-03 0.179E-13 0.902E-02
   0.120E+03 0.552E-13 0.711E+03   -.126E+03 -.138E-14 -.707E+03   0.576E+01 0.177E-18 -.260E+01   -.642E-03 0.207E-13 0.946E-02
   0.121E+03 0.103E-12 -.133E+03   -.127E+03 0.150E-14 0.136E+03   0.577E+01 -.913E-19 -.261E+01   0.119E-04 0.993E-14 0.869E-02
   0.121E+03 -.661E-13 0.291E+03   -.126E+03 0.270E-14 -.288E+03   0.577E+01 -.391E-19 -.261E+01   0.368E-04 0.106E-13 0.902E-02
   0.119E+03 0.459E-12 0.610E+03   -.124E+03 0.471E-15 -.607E+03   0.575E+01 -.858E-19 -.260E+01   0.457E-03 0.328E-13 0.929E-02
   0.122E+03 0.263E-11 -.452E+03   -.127E+03 -.289E-15 0.455E+03   0.577E+01 0.433E-19 -.261E+01   0.233E-04 -.425E-14 0.876E-02
   0.109E+03 -.427E-13 -.978E+03   -.115E+03 0.147E-14 0.981E+03   0.578E+01 -.495E-19 -.264E+01   -.546E-03 -.165E-13 0.812E-02
   0.103E+03 -.416E-12 0.101E+04   -.109E+03 0.599E-15 -.101E+04   0.526E+01 0.683E-18 -.240E+01   -.429E-02 0.257E-13 0.644E-02
   0.119E+03 -.938E-12 -.664E+03   -.125E+03 0.336E-14 0.667E+03   0.578E+01 0.743E-20 -.261E+01   -.291E-04 -.141E-13 0.870E-02
   0.121E+03 -.150E-12 -.346E+03   -.126E+03 0.191E-14 0.349E+03   0.577E+01 0.605E-19 -.261E+01   -.107E-05 0.523E-14 0.868E-02
   0.121E+03 0.125E-12 -.556E+03   -.127E+03 0.250E-14 0.560E+03   0.577E+01 -.110E-19 -.260E+01   -.697E-04 -.110E-13 0.881E-02
   0.148E+03 -.143E-12 0.109E+04   -.154E+03 0.197E-14 -.108E+04   0.558E+01 0.786E-18 -.302E+01   -.726E-02 0.184E-13 0.295E-02
   0.114E+03 0.117E-12 0.937E+03   -.120E+03 0.168E-14 -.933E+03   0.581E+01 0.320E-20 -.256E+01   0.106E-02 0.116E-13 0.622E-02
   0.121E+03 0.291E-12 -.272E+02   -.127E+03 0.302E-14 0.305E+02   0.577E+01 -.387E-19 -.261E+01   0.126E-05 -.561E-15 0.874E-02
   0.131E+03 0.571E-12 0.824E+03   -.136E+03 0.659E-15 -.821E+03   0.587E+01 0.204E-18 -.265E+01   -.856E-03 0.197E-13 0.750E-02
   0.125E+03 -.699E-12 -.871E+03   -.131E+03 0.436E-14 0.874E+03   0.571E+01 -.606E-19 -.257E+01   -.175E-03 -.105E-13 0.904E-02
   0.119E+03 -.515E-12 -.123E+04   -.124E+03 -.290E-15 0.123E+04   0.398E+01 0.116E-18 -.151E+01   -.121E-02 -.184E-13 0.455E-02
   0.296E+02 -.630E-12 -.732E+02   -.348E+02 0.633E-15 0.757E+02   0.545E+01 0.337E-21 -.254E+01   0.278E-05 0.649E-15 0.217E-02
   0.298E+02 0.120E-13 -.152E+03   -.350E+02 0.632E-15 0.155E+03   0.545E+01 0.279E-21 -.254E+01   -.906E-05 -.323E-14 0.222E-02
   0.297E+02 0.592E-12 -.126E+03   -.349E+02 0.510E-15 0.129E+03   0.545E+01 0.252E-21 -.254E+01   0.127E-04 -.164E-14 0.219E-02
   0.296E+02 0.396E-12 -.202E+02   -.348E+02 0.987E-15 0.228E+02   0.545E+01 -.315E-20 -.254E+01   0.118E-05 -.502E-15 0.217E-02
   0.295E+02 0.120E-13 -.998E+02   -.347E+02 0.494E-15 0.102E+03   0.545E+01 0.568E-20 -.254E+01   -.619E-06 -.728E-15 0.217E-02
   0.296E+02 -.269E-13 -.467E+02   -.349E+02 0.939E-15 0.493E+02   0.545E+01 -.323E-20 -.254E+01   0.104E-04 0.186E-14 0.217E-02
   0.316E+02 -.287E-12 -.232E+03   -.368E+02 -.720E-15 0.234E+03   0.545E+01 -.949E-21 -.253E+01   0.207E-04 -.153E-14 0.225E-02
   0.296E+02 -.747E-14 0.635E+01   -.348E+02 -.283E-15 -.379E+01   0.545E+01 0.532E-20 -.254E+01   -.146E-05 0.193E-14 0.218E-02
   0.296E+02 -.149E-14 0.113E+03   -.348E+02 0.672E-15 -.110E+03   0.545E+01 0.545E-21 -.254E+01   0.330E-04 0.506E-14 0.223E-02
   0.295E+02 0.702E-13 0.329E+02   -.348E+02 -.379E-15 -.303E+02   0.545E+01 -.160E-20 -.254E+01   0.121E-04 0.186E-14 0.221E-02
   0.468E+02 -.108E-12 -.308E+03   -.516E+02 0.852E-15 0.310E+03   0.539E+01 -.308E-20 -.251E+01   0.574E-03 -.201E-14 0.125E-02
   0.288E+02 -.221E-12 0.240E+03   -.340E+02 0.841E-15 -.237E+03   0.546E+01 -.115E-20 -.254E+01   -.120E-02 0.444E-14 0.207E-02
   0.289E+02 0.305E-12 -.179E+03   -.342E+02 0.109E-14 0.182E+03   0.545E+01 0.773E-21 -.254E+01   -.297E-04 -.333E-14 0.217E-02
   0.295E+02 0.986E-13 -.207E+03   -.348E+02 0.122E-14 0.210E+03   0.545E+01 0.729E-20 -.253E+01   0.710E-04 -.342E-14 0.216E-02
   0.242E+02 0.323E-12 -.286E+03   -.295E+02 0.769E-15 0.288E+03   0.545E+01 0.477E-20 -.254E+01   0.710E-04 -.239E-14 0.168E-02
   0.297E+02 -.277E-12 0.859E+02   -.350E+02 0.120E-14 -.833E+02   0.545E+01 -.688E-22 -.254E+01   -.266E-04 0.311E-14 0.223E-02
   0.300E+02 -.293E-13 0.165E+03   -.353E+02 0.560E-15 -.162E+03   0.545E+01 -.439E-20 -.254E+01   -.158E-03 0.465E-14 0.228E-02
   0.437E+02 -.335E-12 -.316E+03   -.485E+02 0.740E-15 0.319E+03   0.538E+01 -.441E-20 -.249E+01   -.818E-04 -.188E-14 0.879E-03
   0.295E+02 0.105E-13 0.593E+02   -.348E+02 0.126E-14 -.567E+02   0.545E+01 -.459E-20 -.254E+01   -.942E-06 0.300E-14 0.224E-02
   0.291E+02 0.176E-12 0.139E+03   -.344E+02 0.782E-15 -.136E+03   0.545E+01 0.746E-20 -.254E+01   0.433E-04 0.653E-14 0.235E-02
   0.271E+02 0.784E-14 0.219E+03   -.324E+02 0.854E-15 -.217E+03   0.546E+01 0.451E-19 -.253E+01   0.351E-03 0.156E-14 0.203E-02
   0.307E+02 -.174E-12 0.194E+03   -.360E+02 0.870E-15 -.191E+03   0.546E+01 0.539E-20 -.253E+01   0.211E-05 0.362E-14 0.195E-02
   0.378E+02 0.194E-13 0.265E+03   -.432E+02 0.799E-15 -.263E+03   0.543E+01 -.191E-19 -.256E+01   -.125E-02 0.383E-14 0.846E-03
   0.277E+02 0.837E-13 -.255E+03   -.330E+02 -.501E-15 0.258E+03   0.545E+01 -.873E-21 -.255E+01   -.308E-03 -.345E-14 0.205E-02
   -.117E+03 -.650E-12 -.117E+04   0.151E+03 0.229E-14 0.115E+04   -.339E+02 0.234E-18 0.170E+02   0.778E-03 -.229E-13 0.102E-01
   -.124E+03 -.203E-12 -.759E+03   0.158E+03 -.198E-14 0.743E+03   -.340E+02 0.308E-18 0.168E+02   0.158E-03 -.414E-13 0.112E-01
   -.127E+03 0.160E-11 -.885E+03   0.161E+03 -.262E-14 0.869E+03   -.340E+02 -.335E-18 0.167E+02   -.339E-03 -.345E-13 0.111E-01
   -.139E+03 0.285E-12 -.103E+04   0.173E+03 -.546E-14 0.101E+04   -.339E+02 -.422E-18 0.167E+02   -.103E-03 -.336E-13 0.103E-01
   -.128E+03 0.134E-11 -.627E+03   0.162E+03 -.132E-14 0.611E+03   -.340E+02 -.294E-18 0.167E+02   0.602E-04 -.345E-13 0.109E-01
   -.127E+03 0.145E-11 0.170E+03   0.162E+03 0.190E-14 -.186E+03   -.340E+02 0.305E-18 0.167E+02   0.131E-04 -.206E-13 0.110E-01
   -.127E+03 -.437E-12 -.360E+03   0.161E+03 -.617E-15 0.344E+03   -.340E+02 -.330E-18 0.167E+02   0.259E-04 -.286E-13 0.109E-01
   -.135E+03 0.142E-12 0.153E+04   0.171E+03 -.660E-15 -.154E+04   -.346E+02 0.277E-17 0.184E+02   -.159E-02 0.242E-13 -.488E-02
   -.170E+03 0.381E-12 0.147E+04   0.209E+03 -.178E-14 -.149E+04   -.368E+02 -.134E-17 0.183E+02   0.838E-02 0.397E-13 -.124E-02
   -.121E+03 -.951E-13 0.138E+04   0.155E+03 -.352E-14 -.139E+04   -.336E+02 -.295E-17 0.168E+02   0.123E-02 0.196E-13 0.496E-02
   -.113E+03 -.578E-12 0.122E+04   0.147E+03 -.351E-14 -.124E+04   -.340E+02 -.208E-18 0.166E+02   -.203E-02 0.284E-13 0.944E-02
   -.133E+03 -.233E-13 0.109E+04   0.167E+03 -.332E-14 -.111E+04   -.341E+02 -.332E-18 0.167E+02   0.183E-04 0.180E-13 0.121E-01
   -.129E+03 -.526E-12 0.970E+03   0.164E+03 -.114E-14 -.986E+03   -.340E+02 -.308E-18 0.168E+02   0.800E-03 0.312E-13 0.111E-01
   -.125E+03 -.156E-12 0.833E+03   0.159E+03 -.634E-15 -.849E+03   -.340E+02 -.135E-18 0.167E+02   -.210E-03 0.271E-13 0.110E-01
   -.127E+03 0.149E-11 0.699E+03   0.162E+03 -.606E-14 -.715E+03   -.340E+02 0.550E-19 0.167E+02   -.156E-03 0.138E-13 0.115E-01
   -.128E+03 -.167E-12 0.568E+03   0.162E+03 -.267E-14 -.584E+03   -.340E+02 -.636E-20 0.167E+02   0.122E-03 -.507E-14 0.113E-01
   -.127E+03 -.121E-11 0.436E+03   0.161E+03 -.486E-14 -.451E+03   -.340E+02 0.429E-18 0.167E+02   0.110E-04 -.877E-14 0.111E-01
   -.127E+03 0.117E-13 0.302E+03   0.161E+03 -.333E-14 -.318E+03   -.340E+02 0.124E-18 0.167E+02   -.370E-04 -.238E-14 0.111E-01
   -.109E+03 -.937E-13 -.126E+04   0.144E+03 0.176E-15 0.125E+04   -.341E+02 -.135E-18 0.172E+02   -.140E-02 -.358E-13 0.935E-02
   -.127E+03 -.591E-13 0.376E+02   0.161E+03 0.128E-15 -.533E+02   -.340E+02 -.240E-18 0.167E+02   0.685E-05 -.120E-13 0.109E-01
   -.127E+03 0.574E-12 -.952E+02   0.162E+03 -.330E-14 0.794E+02   -.340E+02 0.326E-18 0.167E+02   -.221E-04 -.124E-13 0.108E-01
   -.127E+03 -.221E-12 -.228E+03   0.161E+03 -.373E-14 0.212E+03   -.340E+02 0.965E-19 0.167E+02   0.152E-04 -.787E-14 0.109E-01
   -.128E+03 -.290E-12 -.492E+03   0.162E+03 -.364E-14 0.477E+03   -.340E+02 -.503E-19 0.167E+02   -.510E-04 -.320E-13 0.109E-01
   -.164E+03 0.146E-11 -.136E+04   0.199E+03 -.479E-15 0.134E+04   -.342E+02 0.974E-19 0.168E+02   -.152E-02 -.347E-13 0.698E-02
 -----------------------------------------------------------------------------------------------
   0.574E+03 0.633E-11 -.243E+03   -.398E-12 -.826E-14 -.250E-11   -.554E+03 -.386E-18 0.285E+03   -.963E-02 -.380E-13 0.462E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -88.32366      0.00000     41.79480        -1.124303     -0.000000      0.586040
    -80.64728      0.00000     38.16234        -0.039967     -0.000000      0.109514
    -81.70693      2.37830     40.88669        -0.196949     -0.000000      0.214193
    -65.29452      0.00000     30.89740        -0.039881     -0.000000      0.112631
    -58.67779      2.37830     29.98929        -0.039506     -0.000000      0.112260
    -57.61814      0.00000     27.26493        -0.038784     -0.000000      0.111601
    -66.35417      2.37830     33.62175        -0.039943      0.000000      0.112428
    -54.83960      2.37830     28.17305        -0.040856     -0.000000      0.114118
    -53.77995      0.00000     25.44870        -0.056415     -0.000000      0.124781
    -69.13271      0.00000     32.71364        -0.039777     -0.000000      0.112336
    -61.45633      0.00000     29.08117        -0.039772     -0.000000      0.113095
    -51.00141      2.37830     26.35682        -0.039636     -0.000000      0.114959
    -70.19236      2.37830     35.43799        -0.039746     -0.000000      0.111759
    -84.48547      0.00000     39.97857        -0.068776     -0.000000      0.124273
    -43.32503      2.37830     22.72435        -1.085768     -0.000000      0.512616
    -74.03055      2.37830     37.25422        -0.041917      0.000000      0.112666
    -72.97090      0.00000     34.52987        -0.039951      0.000000      0.112218
    -76.80909      0.00000     36.34610        -0.040624     -0.000000      0.112630
    -46.10357      0.00000     21.81623        -0.421042     -0.000000      0.423564
    -49.94176      0.00000     23.63247        -0.103200     -0.000000      0.065051
    -62.51598      2.37830     31.80552        -0.039842     -0.000000      0.112545
    -47.16322      2.37830     24.54058        -0.069913     -0.000000      0.121693
    -77.86874      2.37830     39.07045        -0.046593     -0.000000      0.115302
    -85.54512      2.37830     42.70292        -0.663019      0.000000      0.212355
    -67.34162      2.37830     34.08901        -0.091668     -0.000000     -0.560004
    -77.79654      0.00000     36.81336        -0.088559     -0.000000     -0.561038
    -71.17981      2.37830     35.90525        -0.093490      0.000000     -0.560134
    -63.50343      2.37830     32.27278        -0.092156      0.000000     -0.559810
    -73.95835      0.00000     34.99713        -0.092620     -0.000000     -0.559572
    -70.12016      0.00000     33.18090        -0.092168     -0.000000     -0.559979
    -78.85619      2.37830     39.53771        -0.072056     -0.000000     -0.573077
    -66.28197      0.00000     31.36466        -0.092229     -0.000000     -0.559706
    -58.60559      0.00000     27.73220        -0.093774     -0.000000     -0.559831
    -59.66524      2.37830     30.45655        -0.092170     -0.000000     -0.559992
    -89.31111      0.00000     42.26207         0.343591     -0.000000     -0.707793
    -44.31248      2.37830     23.19161        -0.088726     -0.000000     -0.560572
    -75.01800      2.37830     37.72148        -0.091490     -0.000000     -0.558459
    -81.63473      0.00000     38.62960        -0.105373     -0.000000     -0.562615
    -82.69438      2.37830     41.35395        -0.196891     -0.000000     -0.500392
    -55.82705      2.37830     28.64031        -0.092996      0.000000     -0.558666
    -54.76740      0.00000     25.91596        -0.093847     -0.000000     -0.554088
    -86.53257      2.37830     43.17018         0.279963     -0.000000     -0.582812
    -62.44378      0.00000     29.54843        -0.091496     -0.000000     -0.559982
    -51.98886      2.37830     26.82408        -0.086910     -0.000000     -0.562811
    -50.92921      0.00000     24.09973        -0.063122     -0.000000     -0.578997
    -48.15067      2.37830     25.00784        -0.113225     -0.000000     -0.555619
    -47.09102      0.00000     22.28349        -0.272395     -0.000000     -0.550082
    -85.47292      0.00000     40.44583        -0.067650     -0.000000     -0.549973
    -80.65847      2.37830     40.39056         0.310975     -0.000000      0.377119
    -79.59882      0.00000     37.66620         0.136053     -0.000000      0.446006
    -76.82028      2.37830     38.57432         0.128676     -0.000000      0.440776
    -83.43701      0.00000     39.48244         0.161155      0.000000      0.437352
    -72.98209      2.37830     36.75809         0.135294      0.000000      0.446629
    -61.46752      2.37830     31.30939         0.131900      0.000000      0.447692
    -69.14390      2.37830     34.94185         0.132033      0.000000      0.447353
    -45.05511      0.00000     21.32010         0.720691     -0.000000      0.128634
    -42.27657      2.37830     22.22822         1.201031     -0.000000     -0.061269
    -48.89330      0.00000     23.13633         0.254748     -0.000000      0.426607
    -46.11476      2.37830     24.04445         0.154334      0.000000      0.426409
    -52.73149      0.00000     24.95257         0.134155     -0.000000      0.443508
    -49.95295      2.37830     25.86069         0.139573      0.000000      0.458498
    -56.56968      0.00000     26.76880         0.133315      0.000000      0.447502
    -53.79114      2.37830     27.67692         0.130341      0.000000      0.447032
    -60.40787      0.00000     28.58504         0.132445     -0.000000      0.448618
    -57.62933      2.37830     29.49315         0.132229      0.000000      0.447772
    -64.24606      0.00000     30.40127         0.131672     -0.000000      0.447469
    -87.27520      0.00000     41.29867         0.714029      0.000000      0.183757
    -68.08425      0.00000     32.21750         0.131892     -0.000000      0.447561
    -65.30571      2.37830     33.12562         0.131855      0.000000      0.447382
    -71.92244      0.00000     34.03374         0.132377      0.000000      0.447500
    -75.76063      0.00000     35.84997         0.131397      0.000000      0.446381
    -84.49666      2.37830     42.20679         0.395469      0.000000      0.405088
 -----------------------------------------------------------------------------------
    total drift:                               20.029438      0.000000     42.323213


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -481.06679329 eV

  energy  without entropy=     -481.05289999  energy(sigma->0) =     -481.05984664
 


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


    POTLOK:  cpu time      3.0372: real time      3.0558


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


 writing wavefunctions
     LOOP+:  cpu time   5952.7729: real time   5998.5065
    4ORBIT:  cpu time      0.0000: real time      0.0000

 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):     6121.631
                            User time (sec):     5932.521
                          System time (sec):      189.110
                         Elapsed time (sec):     6168.843
  
                   Maximum memory used (kb):     1564688.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      1177972
                          Major page faults:          118
                 Voluntary context switches:         1404
