 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.22  17:35:40
 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 = 0.02
   PREC = Accurate
   ISMEAR = 0
   NSW = 0
   ISTART = 1
   ICHARG = 1
   NELM = 600
   AMIN = 0.01

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

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


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


 ion  position               nearest neighbor table
   1  1.000  0.000  0.763-  43 1.09  89 1.16
   2  0.500  0.500  0.729-  46 1.09  69 1.16
   3  0.000  0.000  0.696-  48 1.09  65 1.16
   4  0.000  0.000  0.396-  54 1.09  82 1.16
   5  0.000  0.000  0.596-  52 1.09  94 1.16
   6  0.000  0.000  0.429-  59 1.09  84 1.16
   7  0.500  0.500  0.462-  60 1.09  87 1.16
   8  0.000  0.000  0.462-  63 1.09  86 1.16
   9  0.500  0.500  0.496-  45 1.09  72 1.16
  10  0.500  0.500  0.396-  51 1.09  83 1.16
  11  0.500  0.500  0.696-  61 1.09  67 1.16
  12  0.000  0.000  0.496-  35 1.09  88 1.16
  13  0.500  0.500  0.529-  36 1.09  91 1.16
  14  0.000  0.000  0.629-  42 1.09  95 1.16
  15  0.500  0.500  0.663-  41 1.09  66 1.16
  16  0.000  0.000  0.529-  39 1.09  90 1.16
  17  0.500  0.500  0.562-  40 1.09  93 1.16
  18  0.000  0.000  0.562-  53 1.09  92 1.16
  19  0.500  0.500  0.596-  64 1.09  73 1.16
  20  0.000  0.000  0.663-  62 1.09  70 1.16
  21  0.000  0.000  0.362-  50 1.09  80 1.16
  22  0.500  0.500  0.429-  55 1.09  85 1.16
  23  0.000  0.000  0.295-  58 1.09  76 1.16
  24  0.500  0.500  0.262-  38 1.09  75 1.16
  25  0.500  0.500  0.763-  37 1.09  96 1.16
  26  0.500  0.500  0.362-  47 1.09  81 1.16
  27  0.000  0.000  0.329-  49 1.09  78 1.16
  28  0.500  0.500  0.629-  57 1.09  71 1.16
  29  0.500  0.500  0.295-  33 1.09  77 1.16
  30  0.500  0.500  0.329-  56 1.09  79 1.16
  31  0.000  0.000  0.729-  44 1.09  68 1.16
  32  0.000  0.000  0.262-  34 1.09  74 1.16
  33  0.500  0.500  0.304-  29 1.09
  34  0.000  0.000  0.271-  32 1.09
  35  0.000  0.000  0.504-  12 1.09
  36  0.500  0.500  0.538-  13 1.09
  37  0.500  0.500  0.771-  25 1.09
  38  0.500  0.500  0.271-  24 1.09
  39  0.000  0.000  0.538-  16 1.09
  40  0.500  0.500  0.571-  17 1.09
  41  0.500  0.500  0.671-  15 1.09
  42  0.000  0.000  0.638-  14 1.09
  43  0.000  0.000  0.771-   1 1.09
  44  0.000  0.000  0.738-  31 1.09
  45  0.500  0.500  0.504-   9 1.09
  46  0.500  0.500  0.738-   2 1.09
  47  0.500  0.500  0.371-  26 1.09
  48  0.000  0.000  0.705-   3 1.09
  49  0.000  0.000  0.337-  27 1.09
  50  0.000  0.000  0.371-  21 1.09
  51  0.500  0.500  0.404-  10 1.09
  52  0.000  0.000  0.604-   5 1.09
  53  0.000  0.000  0.571-  18 1.09
  54  0.000  0.000  0.404-   4 1.09
  55  0.500  0.500  0.438-  22 1.09
  56  0.500  0.500  0.337-  30 1.09
  57  0.500  0.500  0.638-  28 1.09
  58  0.000  0.000  0.304-  23 1.09
  59  0.000  0.000  0.438-   6 1.09
  60  0.500  0.500  0.471-   7 1.09
  61  0.500  0.500  0.705-  11 1.09
  62  0.000  0.000  0.671-  20 1.09
  63  0.000  0.000  0.471-   8 1.09
  64  0.500  0.500  0.604-  19 1.09
  65  0.000  0.000  0.687-   3 1.16
  66  0.500  0.500  0.653-  15 1.16
  67  0.500  0.500  0.687-  11 1.16
  68  0.000  0.000  0.720-  31 1.16
  69  0.500  0.500  0.720-   2 1.16
  70  0.000  0.000  0.653-  20 1.16
  71  0.500  0.500  0.620-  28 1.16
  72  0.500  0.500  0.487-   9 1.16
  73  0.500  0.500  0.587-  19 1.16
  74  0.000  0.000  0.253-  32 1.16
  75  0.500  0.500  0.253-  24 1.16
  76  0.000  0.000  0.286-  23 1.16
  77  0.500  0.500  0.286-  29 1.16
  78  0.000  0.000  0.320-  27 1.16
  79  0.500  0.500  0.320-  30 1.16
  80  0.000  0.000  0.353-  21 1.16
  81  0.500  0.500  0.353-  26 1.16
  82  0.000  0.000  0.386-   4 1.16
  83  0.500  0.500  0.386-  10 1.16
  84  0.000  0.000  0.420-   6 1.16
  85  0.500  0.500  0.420-  22 1.16
  86  0.000  0.000  0.453-   8 1.16
  87  0.500  0.500  0.453-   7 1.16
  88  0.000  0.000  0.487-  12 1.16
  89  0.000  0.000  0.754-   1 1.16
  90  0.000  0.000  0.520-  16 1.16
  91  0.500  0.500  0.520-  13 1.16
  92  0.000  0.000  0.553-  18 1.16
  93  0.500  0.500  0.553-  17 1.16
  94  0.000  0.000  0.587-   5 1.16
  95  0.000  0.000  0.620-  14 1.16
  96  0.500  0.500  0.754-  25 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     5.8463490832
 B/A-ratio  =     0.8136025509
 C/A-ratio  =    14.9594590080
 COS(beta)  =    -0.0130123879
  
  Lattice vectors:
  
 A1 = (   5.8463490832,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  -4.7566045276,   0.0000000000)
 A3 = (  -1.1380402773,   0.0000000000, -87.4508148320)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =     5.8463490832
 B/A-ratio  =     0.8136025509
 C/A-ratio  =    14.9594590080
 COS(beta)  =    -0.0130123879
  
  Lattice vectors:
  
 A1 = (  -2.9231745416,   2.3783022638,   0.0000000000)
 A2 = (  -2.9231745416,  -2.3783022638,   0.0000000000)
 A3 = (   1.1380402773,  -0.0000000000,  87.4508148320)
 
   2 primitive cells build up your supercell.
 

 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 following result:
 
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =     5.8463490832
 B/A-ratio  =     0.8136025509
 C/A-ratio  =    14.9594590080
 COS(beta)  =    -0.0130123879
  
  Lattice vectors:
  
 A1 = (  -2.9231745416,   2.3783022638,   0.0000000000)
 A2 = (  -2.9231745416,  -2.3783022638,   0.0000000000)
 A3 = (   1.1380402773,  -0.0000000000,  87.4508148320)
 
   2 primitive cells build up your supercell.
 

 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     2 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :    1215.9498

  direct lattice vectors                    reciprocal lattice vectors
    -2.923174542  2.378302264  0.000000000    -0.171046919  0.210234001  0.002225917
    -2.923174542 -2.378302264  0.000000000    -0.171046919 -0.210234001  0.002225917
     1.138040277 -0.000000000 87.450814832     0.000000000  0.000000000  0.011434999

  length of vectors
     3.768457384  3.768457384 87.458219456     0.271035677  0.271035677  0.011434999

  position of ions in fractional coordinates (direct lattice)
     0.203415220  0.203415220  0.762713451
     0.669401753  0.669401753  0.729337610
     0.135388286  0.135388286  0.695961768
     0.329267086  0.329267086  0.395579193
     0.533347886  0.533347886  0.595834243
     0.863280553  0.863280553  0.428955035
     0.397294019  0.397294019  0.462330876
     0.931307486  0.931307486  0.495706718
     0.465320953  0.465320953  0.529082560
     0.067361353  0.067361353  0.629210085
     0.601374820  0.601374820  0.662585926
     0.999334420  0.999334420  0.562458401
     0.795253619  0.795253619  0.362203351
     0.727226686  0.727226686  0.295451668
     0.193213219  0.193213219  0.262075826
     0.261240153  0.261240153  0.328827510
     0.864611714  0.864611714  0.304038232
     0.330598247  0.330598247  0.270662390
     0.068692514  0.068692514  0.504293282
     0.602705981  0.602705981  0.537669124
     0.340800247  0.340800247  0.771300015
     0.136719447  0.136719447  0.571044965
     0.738759847  0.738759847  0.671172490
     0.204746381  0.204746381  0.637796649
     0.806786781  0.806786781  0.737924174
     0.932638647  0.932638647  0.370789915
     0.272773314  0.272773314  0.704548332
     0.398625180  0.398625180  0.337414074
     0.466652114  0.466652114  0.404165757
     0.670732914  0.670732914  0.604420807
     0.000665580  0.000665580  0.437541599
     0.534679047  0.534679047  0.470917440
     0.989514092  0.989514092  0.686844631
     0.455500625  0.455500625  0.653468789
     0.523527559  0.523527559  0.720220472
     0.921487159  0.921487159  0.620092947
     0.785433292  0.785433292  0.486589581
     0.387473692  0.387473692  0.586717106
     0.047339025  0.047339025  0.252958689
     0.581352492  0.581352492  0.286334531
     0.115365958  0.115365958  0.319710372
     0.649379425  0.649379425  0.353086214
     0.183392892  0.183392892  0.386462056
     0.717406358  0.717406358  0.419837897
     0.251419825  0.251419825  0.453213739
     0.057541025  0.057541025  0.753596314
     0.319446759  0.319446759  0.519965422
     0.853460225  0.853460225  0.553341264

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2          31
                 3           3
                 4           4
                 5           5
                 6           6
                 7           8
                 8          12
                 9          16
                10          14
                11          20
                12          18
                13          21
                14          23
                15          32
                16          27
                17          58
                18          34
                19          35
                20          39
                21          43
                22          53
                23          62
                24          42
                25          44
                26          50
                27          48
                28          49
                29          54
                30          52
                31          59
                32          63
                33          65
                34          70
                35          68
                36          95
                37          88
                38          94
                39          74
                40          76
                41          78
                42          80
                43          82
                44          84
                45          86
                46          89
                47          90
                48          92

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

 
 
 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)
     0.034209384  0.000000000  0.036146814     0.200000000  0.000000000 -0.000000000
     0.000000000  0.042046800  0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.011434999     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.042046800  0.011434999

  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
  0.034209  0.000000  0.036147      2.000000
  0.068419  0.000000  0.072294      2.000000
  0.000000  0.042047  0.000000      2.000000
  0.034209  0.042047  0.036147      4.000000
  0.068419  0.042047  0.072294      4.000000
  0.000000  0.084094  0.000000      2.000000
  0.034209  0.084094  0.036147      4.000000
  0.068419  0.084094  0.072294      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   number of bands    NBANDS=    212
   number of dos      NEDOS =    301   number of ions     NIONS =     96
   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=  18414
   dimension x,y,z NGX =    60 NGY =   48 NGZ = 1250
   dimension x,y,z NGXF=   120 NGYF=   96 NGZF= 2500
   support grid    NGXF=   120 NGYF=   96 NGZF= 2500
   ions per type =              32  32  32
   NGX,Y,Z   is equivalent  to a cutoff of  17.06, 16.78, 16.33 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  34.12, 33.55, 32.67 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.  14.30 11.64311.21*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=  -0.781E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  12.01  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     320.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.12E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      25.33       170.95
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.832676  1.573530  9.433600  0.693350
  Thomas-Fermi vector in A             =   1.945772
 
 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           52
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.02


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


  energy-cutoff  :      900.00
  volume of cell :     2431.90
      direct lattice vectors                 reciprocal lattice vectors
     5.846349083  0.000000000  0.000000000     0.171046919  0.000000000  0.180734070
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   -92.403545054  0.000000000 87.450814832     0.000000000  0.000000000  0.011434999

  length of vectors
     5.846349083  4.756604528127.224447939     0.248841019  0.210234001  0.011434999


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     2431.90
      direct lattice vectors                 reciprocal lattice vectors
     5.846349083  0.000000000  0.000000000     0.171046919  0.000000000  0.180734070
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   -92.403545054  0.000000000 87.450814832     0.000000000  0.000000000  0.011434999

  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
   0.03420938  0.00000000  0.03614681       0.080
   0.06841877  0.00000000  0.07229363       0.080
   0.00000000  0.04204680  0.00000000       0.080
   0.03420938  0.04204680  0.03614681       0.160
   0.06841877  0.04204680  0.07229363       0.160
   0.00000000  0.08409360  0.00000000       0.080
   0.03420938  0.08409360  0.03614681       0.160
   0.06841877  0.08409360  0.07229363       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) 
   1.00000000  0.00000000  0.76271345
   0.50000000  0.50000000  0.72933761
   0.00000000  0.00000000  0.69596177
   0.00000000  0.00000000  0.39557919
   0.00000000  0.00000000  0.59583424
   0.00000000  0.00000000  0.42895503
   0.50000000  0.50000000  0.46233088
   0.00000000  0.00000000  0.46233088
   0.50000000  0.50000000  0.49570672
   0.50000000  0.50000000  0.39557919
   0.50000000  0.50000000  0.69596177
   0.00000000  0.00000000  0.49570672
   0.50000000  0.50000000  0.52908256
   0.00000000  0.00000000  0.62921008
   0.50000000  0.50000000  0.66258593
   0.00000000  0.00000000  0.52908256
   0.50000000  0.50000000  0.56245840
   0.00000000  0.00000000  0.56245840
   0.50000000  0.50000000  0.59583424
   0.00000000  0.00000000  0.66258593
   0.00000000  0.00000000  0.36220335
   0.50000000  0.50000000  0.42895503
   0.00000000  0.00000000  0.29545167
   0.50000000  0.50000000  0.26207583
   0.50000000  0.50000000  0.76271345
   0.50000000  0.50000000  0.36220335
   0.00000000  0.00000000  0.32882751
   0.50000000  0.50000000  0.62921008
   0.50000000  0.50000000  0.29545167
   0.50000000  0.50000000  0.32882751
   0.00000000  0.00000000  0.72933761
   0.00000000  0.00000000  0.26207583
   0.50000000  0.50000000  0.30403823
   0.00000000  0.00000000  0.27066239
   0.00000000  0.00000000  0.50429328
   0.50000000  0.50000000  0.53766912
   0.50000000  0.50000000  0.77130002
   0.50000000  0.50000000  0.27066239
   0.00000000  0.00000000  0.53766912
   0.50000000  0.50000000  0.57104497
   0.50000000  0.50000000  0.67117249
   0.00000000  0.00000000  0.63779665
   0.00000000  0.00000000  0.77130002
   0.00000000  0.00000000  0.73792417
   0.50000000  0.50000000  0.50429328
   0.50000000  0.50000000  0.73792417
   0.50000000  0.50000000  0.37078992
   0.00000000  0.00000000  0.70454833
   0.00000000  0.00000000  0.33741407
   0.00000000  0.00000000  0.37078992
   0.50000000  0.50000000  0.40416576
   0.00000000  0.00000000  0.60442081
   0.00000000  0.00000000  0.57104497
   0.00000000  0.00000000  0.40416576
   0.50000000  0.50000000  0.43754160
   0.50000000  0.50000000  0.33741407
   0.50000000  0.50000000  0.63779665
   0.00000000  0.00000000  0.30403823
   0.00000000  0.00000000  0.43754160
   0.50000000  0.50000000  0.47091744
   0.50000000  0.50000000  0.70454833
   0.00000000  0.00000000  0.67117249
   0.00000000  0.00000000  0.47091744
   0.50000000  0.50000000  0.60442081
   0.00000000  0.00000000  0.68684463
   0.50000000  0.50000000  0.65346879
   0.50000000  0.50000000  0.68684463
   0.00000000  0.00000000  0.72022047
   0.50000000  0.50000000  0.72022047
   0.00000000  0.00000000  0.65346879
   0.50000000  0.50000000  0.62009295
   0.50000000  0.50000000  0.48658958
   0.50000000  0.50000000  0.58671711
   0.00000000  0.00000000  0.25295869
   0.50000000  0.50000000  0.25295869
   0.00000000  0.00000000  0.28633453
   0.50000000  0.50000000  0.28633453
   0.00000000  0.00000000  0.31971037
   0.50000000  0.50000000  0.31971037
   0.00000000  0.00000000  0.35308621
   0.50000000  0.50000000  0.35308621
   0.00000000  0.00000000  0.38646206
   0.50000000  0.50000000  0.38646206
   0.00000000  0.00000000  0.41983790
   0.50000000  0.50000000  0.41983790
   0.00000000  0.00000000  0.45321374
   0.50000000  0.50000000  0.45321374
   0.00000000  0.00000000  0.48658958
   0.00000000  0.00000000  0.75359631
   0.00000000  0.00000000  0.51996542
   0.50000000  0.50000000  0.51996542
   0.00000000  0.00000000  0.55334126
   0.50000000  0.50000000  0.55334126
   0.00000000  0.00000000  0.58671711
   0.00000000  0.00000000  0.62009295
   0.50000000  0.50000000  0.75359631
 
 position of ions in cartesian coordinates  (Angst):
 -64.63107767  0.00000000 66.69991279
 -64.47020612  2.37830226 63.78116824
 -64.30933458  0.00000000 60.86242369
 -36.55291977  0.00000000 34.59372275
 -55.05719631  0.00000000 52.10619005
 -39.63696586  0.00000000 37.51246730
 -39.79783741  2.37830226 40.43121185
 -42.72101195  0.00000000 40.43121185
 -42.88188350  2.37830226 43.34995640
 -33.62974523  2.37830226 34.59372275
 -61.38616003  2.37830226 60.86242369
 -45.80505804  0.00000000 43.34995640
 -45.96592959  2.37830226 46.26870095
 -58.14124240  0.00000000 55.02493460
 -58.30211394  2.37830226 57.94367914
 -48.88910413  0.00000000 46.26870095
 -49.04997568  2.37830226 49.18744550
 -51.97315022  0.00000000 49.18744550
 -52.13402177  2.37830226 52.10619005
 -61.22528849  0.00000000 57.94367914
 -33.46887368  0.00000000 31.67497820
 -36.71379132  2.37830226 37.51246730
 -27.30078150  0.00000000 25.83748910
 -21.29356087  2.37830226 22.91874455
 -67.55425221  2.37830226 66.69991279
 -30.54569914  2.37830226 31.67497820
 -30.38482759  0.00000000 28.75623365
 -55.21806786  2.37830226 55.02493460
 -24.37760696  2.37830226 25.83748910
 -27.46165305  2.37830226 28.75623365
 -67.39338066  0.00000000 63.78116824
 -24.21673541  0.00000000 22.91874455
 -25.17103594  2.37830226 26.58839114
 -25.01016439  0.00000000 23.66964659
 -46.59848701  0.00000000 44.10085844
 -46.75935856  2.37830226 47.01960298
 -68.34768119  2.37830226 67.45081483
 -22.08698985  2.37830226 23.66964659
 -49.68253310  0.00000000 47.01960298
 -49.84340465  2.37830226 49.93834753
 -59.09554292  2.37830226 58.69458118
 -58.93467137  0.00000000 55.77583663
 -71.27085573  0.00000000 67.45081483
 -68.18680964  0.00000000 64.53207028
 -43.67531247  2.37830226 44.10085844
 -65.26363510  2.37830226 64.53207028
 -31.33912812  2.37830226 32.42588024
 -65.10276355  0.00000000 61.61332573
 -31.17825657  0.00000000 29.50713569
 -34.26230266  0.00000000 32.42588024
 -34.42317420  2.37830226 35.34462479
 -55.85062528  0.00000000 52.85709208
 -52.76657919  0.00000000 49.93834753
 -37.34634875  0.00000000 35.34462479
 -37.50722029  2.37830226 38.26336934
 -28.25508203  2.37830226 29.50713569
 -56.01149683  2.37830226 55.77583663
 -28.09421048  0.00000000 26.58839114
 -40.43039484  0.00000000 38.26336934
 -40.59126638  2.37830226 41.18211389
 -62.17958901  2.37830226 61.61332573
 -62.01871746  0.00000000 58.69458118
 -43.51444092  0.00000000 41.18211389
 -52.92745074  2.37830226 52.85709208
 -63.46687878  0.00000000 60.06512262
 -57.45965815  2.37830226 57.14637807
 -60.54370424  2.37830226 60.06512262
 -66.55092487  0.00000000 62.98386717
 -63.62775033  2.37830226 62.98386717
 -60.38283269  0.00000000 57.14637807
 -54.37561206  2.37830226 54.22763352
 -42.03942770  2.37830226 42.55265532
 -51.29156597  2.37830226 51.30888897
 -23.37427962  0.00000000 22.12144348
 -20.45110508  2.37830226 22.12144348
 -26.45832571  0.00000000 25.04018803
 -23.53515117  2.37830226 25.04018803
 -29.54237180  0.00000000 27.95893258
 -26.61919726  2.37830226 27.95893258
 -32.62641789  0.00000000 30.87767713
 -29.70324335  2.37830226 30.87767713
 -35.71046398  0.00000000 33.79642168
 -32.78728944  2.37830226 33.79642168
 -38.79451007  0.00000000 36.71516623
 -35.87133553  2.37830226 36.71516623
 -41.87855616  0.00000000 39.63391077
 -38.95538162  2.37830226 39.63391077
 -44.96260225  0.00000000 42.55265532
 -69.63497096  0.00000000 65.90261172
 -48.04664834  0.00000000 45.47139987
 -45.12347379  2.37830226 45.47139987
 -51.13069443  0.00000000 48.39014442
 -48.20751988  2.37830226 48.39014442
 -54.21474051  0.00000000 51.30888897
 -57.29878660  0.00000000 54.22763352
 -66.71179642  2.37830226 65.90261172
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  149391
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:  149306
 k-point   3 :   0.4000 0.0000-0.0000  plane waves:  149070
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:  149245
 k-point   5 :   0.2000 0.2000 0.0000  plane waves:  149139
 k-point   6 :   0.4000 0.2000-0.0000  plane waves:  149103
 k-point   7 :   0.0000 0.4000 0.0000  plane waves:  148918
 k-point   8 :   0.2000 0.4000 0.0000  plane waves:  148975
 k-point   9 :   0.4000 0.4000-0.0000  plane waves:  149066

 maximum and minimum number of plane-waves per node :     37449    37189

 maximum number of plane-waves:    149391
 maximum index in each direction: 
   IXMAX=   14   IYMAX=   11   IZMAX=  311
   IXMIN=  -14   IYMIN=  -12   IZMIN= -311


 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   687169. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     121890. kBytes
   fftplans  :      89950. kBytes
   grid      :     158965. kBytes
   one-center:         73. kBytes
   wavefun   :     286291. kBytes
 
     INWAV:  cpu time     13.8121: real time     13.9109
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 29   NGY = 23   NGZ =621
  (NGX  =120   NGY  = 96   NGZ  =***)
  gives a total of 414207 points

 initial charge density was supplied:
 number of electron     320.0000006 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         1448 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.132
 Maximum number of real-space cells 8x 7x 1
 Maximum number of reciprocal cells 1x 1x22

    FEWALD:  cpu time      0.0038: real time      0.0038


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




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


    POTLOK:  cpu time      1.3659: real time      1.3736
    SETDIJ:  cpu time      0.0192: real time      0.0194
     EDDAV:  cpu time    189.2534: real time    190.8685
       DOS:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      7.3914: real time      7.4472
    MIXING:  cpu time      0.0485: real time      0.0492
    --------------------------------------------
      LOOP:  cpu time    198.0807: real time    199.7603

 eigenvalue-minimisations  :  4504
 total energy-change (2. order) :-0.6361971E+03  (-0.9402058E-05)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4255465 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.837732      0.000000     -0.792831 electrons x Angstroem
 Tr[quadrupol]     -2126.022532

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.075603 eV
 added-field ion interaction         30.379316 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56902E-01    rms(broyden)= 0.56902E-01
  rms(prec ) = 0.75162E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       217.77268071
  Ewald energy   TEWEN  =    521278.26512106
  -Hartree energ DENC   =   -533109.77308125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62206200
  PAW double counting   =     28863.42862601   -28930.01875834
  entropy T*S    EENTRO =        -0.00768546
  eigenvalues    EBANDS =     -3670.56656003
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.19709344 eV

  energy without entropy =     -636.18940798  energy(sigma->0) =     -636.19325071


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




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


    POTLOK:  cpu time      1.3558: real time      1.3655
    SETDIJ:  cpu time      0.0138: real time      0.0141
     EDDAV:  cpu time    225.3555: real time    227.3019
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      7.2754: real time      7.3289
    MIXING:  cpu time      0.0499: real time      0.0501
    --------------------------------------------
      LOOP:  cpu time    234.0512: real time    236.0613

 eigenvalue-minimisations  :  5656
 total energy-change (2. order) :-0.3916396E+00  (-0.6417442E-02)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4682976 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.753068      0.000000     -0.712704 electrons x Angstroem
 Tr[quadrupol]     -2125.627551

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.061094 eV
 added-field ion interaction         27.309053 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16927E+00    rms(broyden)= 0.16926E+00
  rms(prec ) = 0.20501E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2433
  0.2433

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       214.71692740
  Ewald energy   TEWEN  =    521278.26512106
  -Hartree energ DENC   =   -533107.33191073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.52359035
  PAW double counting   =     28857.18886012   -28923.77165322
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3670.26016989
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.58873307 eV

  energy without entropy =     -636.58873307  energy(sigma->0) =     -636.58873307


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




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


    POTLOK:  cpu time      1.3560: real time      1.3645
    SETDIJ:  cpu time      0.0136: real time      0.0136
     EDDAV:  cpu time    212.7663: real time    214.6334
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      7.3227: real time      7.3698
    MIXING:  cpu time      0.0498: real time      0.0500
    --------------------------------------------
      LOOP:  cpu time    221.5091: real time    223.4320

 eigenvalue-minimisations  :  5276
 total energy-change (2. order) : 0.2885005E+00  (-0.3496167E-02)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4566543 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.805927      0.000000     -0.762730 electrons x Angstroem
 Tr[quadrupol]     -2125.903411

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.069971 eV
 added-field ion interaction         29.225934 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14104E+00    rms(broyden)= 0.14104E+00
  rms(prec ) = 0.18135E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2733
  0.2733  0.2733

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       216.62493092
  Ewald energy   TEWEN  =    521278.26512106
  -Hartree energ DENC   =   -533109.59898103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.61756145
  PAW double counting   =     28862.22311434   -28928.81623814
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3669.69624300
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.30023254 eV

  energy without entropy =     -636.30023253  energy(sigma->0) =     -636.30023254


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




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


    POTLOK:  cpu time      1.3590: real time      1.3660
    SETDIJ:  cpu time      0.0103: real time      0.0103
     EDDAV:  cpu time    216.8742: real time    218.6603
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      7.4205: real time      7.4670
    MIXING:  cpu time      0.0505: real time      0.0507
    --------------------------------------------
      LOOP:  cpu time    225.7154: real time    227.5552

 eigenvalue-minimisations  :  5432
 total energy-change (2. order) : 0.9896616E-01  (-0.6443431E-03)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4459415 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.828888      0.000000     -0.784460 electrons x Angstroem
 Tr[quadrupol]     -2126.033101

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074015 eV
 added-field ion interaction         30.058585 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.81026E-01    rms(broyden)= 0.81026E-01
  rms(prec ) = 0.10610E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3954
  0.4062  0.3901  0.3901

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       217.45353734
  Ewald energy   TEWEN  =    521278.26512106
  -Hartree energ DENC   =   -533110.18918045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.63017979
  PAW double counting   =     28863.83175515   -28930.42410245
  entropy T*S    EENTRO =        -0.00354200
  eigenvalues    EBANDS =     -3669.84553666
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.20126638 eV

  energy without entropy =     -636.19772438  energy(sigma->0) =     -636.19949538


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




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


    POTLOK:  cpu time      1.3598: real time      1.3672
    SETDIJ:  cpu time      0.0107: real time      0.0107
     EDDAV:  cpu time    184.7731: real time    186.3598
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      7.3737: real time      7.4205
    MIXING:  cpu time      0.0547: real time      0.0550
    --------------------------------------------
      LOOP:  cpu time    193.5729: real time    195.2141

 eigenvalue-minimisations  :  4400
 total energy-change (2. order) : 0.3528468E-02  (-0.1383904E-03)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4239252 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.838395      0.000000     -0.793458 electrons x Angstroem
 Tr[quadrupol]     -2126.080035

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.075723 eV
 added-field ion interaction         30.403333 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64810E-01    rms(broyden)= 0.64809E-01
  rms(prec ) = 0.85572E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6066
  1.4461  0.3400  0.3400  0.3001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       217.79657769
  Ewald energy   TEWEN  =    521278.26512106
  -Hartree energ DENC   =   -533110.26643064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62850774
  PAW double counting   =     28863.96157907   -28930.55240661
  entropy T*S    EENTRO =        -0.00784507
  eigenvalues    EBANDS =     -3670.10334300
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.19773791 eV

  energy without entropy =     -636.18989284  energy(sigma->0) =     -636.19381537


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




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


    POTLOK:  cpu time      1.3602: real time      1.3681
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time    176.4566: real time    177.9491
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      7.3316: real time      7.3882
    MIXING:  cpu time      0.0532: real time      0.0537
    --------------------------------------------
      LOOP:  cpu time    185.2135: real time    186.7711

 eigenvalue-minimisations  :  4136
 total energy-change (2. order) : 0.2844230E-02  (-0.2862903E-04)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4312974 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.836302      0.000000     -0.791477 electrons x Angstroem
 Tr[quadrupol]     -2126.105615

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.075345 eV
 added-field ion interaction         30.327430 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11918E-01    rms(broyden)= 0.11918E-01
  rms(prec ) = 0.15046E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5477
  1.2901  0.3512  0.3512  0.4876  0.2584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       217.72105240
  Ewald energy   TEWEN  =    521278.26512106
  -Hartree energ DENC   =   -533110.53617223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.63105410
  PAW double counting   =     28864.03920267   -28930.63016999
  entropy T*S    EENTRO =        -0.00502264
  eigenvalues    EBANDS =     -3669.76046090
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.19489368 eV

  energy without entropy =     -636.18987104  energy(sigma->0) =     -636.19238236


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




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


    POTLOK:  cpu time      1.3570: real time      1.3670
    SETDIJ:  cpu time      0.0105: real time      0.0107
     EDDAV:  cpu time    186.0918: real time    187.6978
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      7.3563: real time      7.4067
    MIXING:  cpu time      0.0585: real time      0.0588
    --------------------------------------------
      LOOP:  cpu time    194.8750: real time    196.5417

 eigenvalue-minimisations  :  4416
 total energy-change (2. order) :-0.2489761E-03  (-0.3953754E-05)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4355103 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.832844      0.000000     -0.788204 electrons x Angstroem
 Tr[quadrupol]     -2126.083301

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074723 eV
 added-field ion interaction         30.202043 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16691E-01    rms(broyden)= 0.16691E-01
  rms(prec ) = 0.21726E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6696
  1.6120  0.7064  0.7064  0.3454  0.3454  0.3020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       217.59628764
  Ewald energy   TEWEN  =    521278.26512106
  -Hartree energ DENC   =   -533110.42469565
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62865837
  PAW double counting   =     28863.84527217   -28930.43639053
  entropy T*S    EENTRO =        -0.00391477
  eigenvalues    EBANDS =     -3669.74598279
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.19514265 eV

  energy without entropy =     -636.19122788  energy(sigma->0) =     -636.19318527


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




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


    POTLOK:  cpu time      1.3601: real time      1.3669
    SETDIJ:  cpu time      0.0103: real time      0.0103
     EDDAV:  cpu time    176.0635: real time    177.5697
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      7.3777: real time      7.4311
    MIXING:  cpu time      0.0539: real time      0.0544
    --------------------------------------------
      LOOP:  cpu time    184.8664: real time    186.4333

 eigenvalue-minimisations  :  4112
 total energy-change (2. order) :-0.1390048E-02  (-0.3642600E-05)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4394187 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.831140      0.000000     -0.786592 electrons x Angstroem
 Tr[quadrupol]     -2126.072941

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074418 eV
 added-field ion interaction         30.140265 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40103E-01    rms(broyden)= 0.40103E-01
  rms(prec ) = 0.52824E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7284
  1.8514  0.7582  0.7582  0.7466  0.3462  0.3462  0.2922

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       217.53481439
  Ewald energy   TEWEN  =    521278.26512106
  -Hartree energ DENC   =   -533110.37118925
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62734307
  PAW double counting   =     28863.74023018   -28930.33132708
  entropy T*S    EENTRO =        -0.00423255
  eigenvalues    EBANDS =     -3669.73779437
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.19653270 eV

  energy without entropy =     -636.19230015  energy(sigma->0) =     -636.19441642


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




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


    POTLOK:  cpu time      1.3617: real time      1.3703
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time    174.8202: real time    176.3009
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      7.3473: real time      7.3930
    MIXING:  cpu time      0.0563: real time      0.0566
    --------------------------------------------
      LOOP:  cpu time    183.5982: real time    185.1335

 eigenvalue-minimisations  :  4088
 total energy-change (2. order) : 0.1795494E-02  (-0.2528075E-05)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4339339 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.834094      0.000000     -0.789388 electrons x Angstroem
 Tr[quadrupol]     -2126.101205

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074948 eV
 added-field ion interaction         30.247385 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.84108E-02    rms(broyden)= 0.84105E-02
  rms(prec ) = 0.10411E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6988
  1.5265  0.9067  0.9067  0.3464  0.3464  0.7561  0.2946  0.5069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       217.64140514
  Ewald energy   TEWEN  =    521278.26512106
  -Hartree energ DENC   =   -533110.51206573
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62815176
  PAW double counting   =     28863.82325805   -28930.41414188
  entropy T*S    EENTRO =        -0.00366213
  eigenvalues    EBANDS =     -3669.70330533
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.19473721 eV

  energy without entropy =     -636.19107508  energy(sigma->0) =     -636.19290614


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




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


    POTLOK:  cpu time      1.3605: real time      1.3681
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time    179.3456: real time    180.8415
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      7.3595: real time      7.4108
    MIXING:  cpu time      0.0566: real time      0.0569
    --------------------------------------------
      LOOP:  cpu time    188.1344: real time    189.6895

 eigenvalue-minimisations  :  4248
 total energy-change (2. order) : 0.1184481E-03  (-0.1833853E-05)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4336133 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.834490      0.000000     -0.789762 electrons x Angstroem
 Tr[quadrupol]     -2126.098695

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.075019 eV
 added-field ion interaction         30.261741 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55902E-02    rms(broyden)= 0.55901E-02
  rms(prec ) = 0.67397E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7405
  1.3855  1.3855  1.1402  0.7526  0.3467  0.3467  0.2931  0.5071  0.5071

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       217.65569020
  Ewald energy   TEWEN  =    521278.26512106
  -Hartree energ DENC   =   -533110.46181222
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62625713
  PAW double counting   =     28863.65526151   -28930.24584387
  entropy T*S    EENTRO =        -0.00378358
  eigenvalues    EBANDS =     -3669.76601084
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.19461876 eV

  energy without entropy =     -636.19083518  energy(sigma->0) =     -636.19272697


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




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


    POTLOK:  cpu time      1.3608: real time      1.3691
    SETDIJ:  cpu time      0.0096: real time      0.0096
     EDDAV:  cpu time    157.6975: real time    159.0260
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      7.3504: real time      7.3992
    MIXING:  cpu time      0.0596: real time      0.0599
    --------------------------------------------
      LOOP:  cpu time    166.4788: real time    167.8647

 eigenvalue-minimisations  :  3528
 total energy-change (2. order) : 0.3859435E-04  (-0.1133132E-05)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4335249 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.834464      0.000000     -0.789737 electrons x Angstroem
 Tr[quadrupol]     -2126.091531

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.075014 eV
 added-field ion interaction         30.260784 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45328E-02    rms(broyden)= 0.45328E-02
  rms(prec ) = 0.54884E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6828
  1.3768  1.3768  1.0816  0.7718  0.3467  0.3467  0.2932  0.5258  0.5258  0.1832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       217.65473738
  Ewald energy   TEWEN  =    521278.26512106
  -Hartree energ DENC   =   -533110.40338095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62539213
  PAW double counting   =     28863.57158398   -28930.16204267
  entropy T*S    EENTRO =        -0.00385089
  eigenvalues    EBANDS =     -3669.82264206
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.19458016 eV

  energy without entropy =     -636.19072928  energy(sigma->0) =     -636.19265472


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




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


    POTLOK:  cpu time      1.3625: real time      1.3691
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time    148.5062: real time    149.7241
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      7.3076: real time      7.3557
    MIXING:  cpu time      0.0600: real time      0.0603
    --------------------------------------------
      LOOP:  cpu time    157.2483: real time    158.5212

 eigenvalue-minimisations  :  3296
 total energy-change (2. order) : 0.4496062E-05  (-0.2238044E-06)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4336357 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.834279      0.000000     -0.789563 electrons x Angstroem
 Tr[quadrupol]     -2126.085165

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074981 eV
 added-field ion interaction         30.254097 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48651E-02    rms(broyden)= 0.48651E-02
  rms(prec ) = 0.60443E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8015
  1.3666  1.3666  1.2362  0.8739  0.8739  0.3467  0.3467  0.7509  0.2933  0.6809
  0.6809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       217.64808341
  Ewald energy   TEWEN  =    521278.26512106
  -Hartree energ DENC   =   -533110.36167138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62498098
  PAW double counting   =     28863.53804928   -28930.12849531
  entropy T*S    EENTRO =        -0.00380892
  eigenvalues    EBANDS =     -3669.85733663
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.19457567 eV

  energy without entropy =     -636.19076675  energy(sigma->0) =     -636.19267121


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




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


    POTLOK:  cpu time      1.3613: real time      1.3692
    SETDIJ:  cpu time      0.0106: real time      0.0106
     EDDAV:  cpu time    144.7388: real time    145.9784
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      7.3445: real time      7.4041
    MIXING:  cpu time      0.0601: real time      0.0605
    --------------------------------------------
      LOOP:  cpu time    153.5162: real time    154.8237

 eigenvalue-minimisations  :  3156
 total energy-change (2. order) : 0.1977900E-04  (-0.4783957E-06)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4337269 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.834039      0.000000     -0.789335 electrons x Angstroem
 Tr[quadrupol]     -2126.071660

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074938 eV
 added-field ion interaction         30.245379 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49130E-02    rms(broyden)= 0.49130E-02
  rms(prec ) = 0.62441E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0131
  2.5482  2.5482  1.6946  0.3467  0.3467  0.6213  0.6213  0.8647  0.8647  0.8076
  0.2934  0.5998

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       217.63940881
  Ewald energy   TEWEN  =    521278.26512106
  -Hartree energ DENC   =   -533110.26801060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62373932
  PAW double counting   =     28863.45118677   -28930.04161855
  entropy T*S    EENTRO =        -0.00379499
  eigenvalues    EBANDS =     -3669.94108958
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.19455589 eV

  energy without entropy =     -636.19076090  energy(sigma->0) =     -636.19265840


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




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


    POTLOK:  cpu time      1.3619: real time      1.3711
    SETDIJ:  cpu time      0.0109: real time      0.0112
     EDDAV:  cpu time    148.3516: real time    149.5838
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      7.4073: real time      7.4551
    MIXING:  cpu time      0.0689: real time      0.0693
    --------------------------------------------
      LOOP:  cpu time    157.2015: real time    158.4912

 eigenvalue-minimisations  :  3276
 total energy-change (2. order) : 0.4584205E-04  (-0.1274584E-05)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4336577 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.833920      0.000000     -0.789223 electrons x Angstroem
 Tr[quadrupol]     -2126.050673

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074916 eV
 added-field ion interaction         30.241059 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37149E-02    rms(broyden)= 0.37149E-02
  rms(prec ) = 0.47832E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0877
  3.0600  3.0600  1.7949  0.3467  0.3467  0.6185  0.6185  0.2934  0.8679  0.8679
  0.7729  0.7462  0.7462

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       217.63511063
  Ewald energy   TEWEN  =    521278.26512106
  -Hartree energ DENC   =   -533110.12606939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62203445
  PAW double counting   =     28863.35680546   -28929.94716490
  entropy T*S    EENTRO =        -0.00387895
  eigenvalues    EBANDS =     -3670.07697026
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.19451005 eV

  energy without entropy =     -636.19063110  energy(sigma->0) =     -636.19257057


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




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


    POTLOK:  cpu time      1.3617: real time      1.3703
    SETDIJ:  cpu time      0.0105: real time      0.0105
     EDDAV:  cpu time    150.8706: real time    152.1242
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      7.3617: real time      7.4181
    MIXING:  cpu time      0.0646: real time      0.0651
    --------------------------------------------
      LOOP:  cpu time    159.6700: real time    160.9891

 eigenvalue-minimisations  :  3312
 total energy-change (2. order) : 0.1940068E-04  (-0.5142204E-06)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4333435 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.834102      0.000000     -0.789395 electrons x Angstroem
 Tr[quadrupol]     -2126.035502

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074949 eV
 added-field ion interaction         30.247671 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13299E-02    rms(broyden)= 0.13299E-02
  rms(prec ) = 0.16283E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2061
  3.7994  3.7994  1.8978  0.3467  0.3467  0.6230  0.6230  0.2934  0.8969  0.8969
  0.9677  0.9677  0.7131  0.7131

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       217.64168906
  Ewald energy   TEWEN  =    521278.26512106
  -Hartree energ DENC   =   -533110.04446211
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62180683
  PAW double counting   =     28863.36245386   -28929.95281344
  entropy T*S    EENTRO =        -0.00408973
  eigenvalues    EBANDS =     -3670.16469802
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.19449065 eV

  energy without entropy =     -636.19040091  energy(sigma->0) =     -636.19244578


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




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


    POTLOK:  cpu time      1.3601: real time      1.3696
    SETDIJ:  cpu time      0.0106: real time      0.0107
     EDDAV:  cpu time    133.9847: real time    135.0908
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      7.3345: real time      7.3852
    MIXING:  cpu time      0.0671: real time      0.0680
    --------------------------------------------
      LOOP:  cpu time    142.7580: real time    143.9252

 eigenvalue-minimisations  :  2860
 total energy-change (2. order) : 0.2290311E-05  (-0.1503920E-06)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4331456 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.834125      0.000000     -0.789417 electrons x Angstroem
 Tr[quadrupol]     -2126.019004

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074953 eV
 added-field ion interaction         30.248502 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.73957E-03    rms(broyden)= 0.73955E-03
  rms(prec ) = 0.81448E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2202
  3.9389  3.9389  1.5608  1.5608  0.3467  0.3467  0.6228  0.6228  0.9259  0.9259
  0.2934  0.9741  0.7705  0.7705  0.7035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       217.64251637
  Ewald energy   TEWEN  =    521278.26512106
  -Hartree energ DENC   =   -533109.97071995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62193770
  PAW double counting   =     28863.39018185   -28929.98059677
  entropy T*S    EENTRO =        -0.00421602
  eigenvalues    EBANDS =     -3670.23921444
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.19448836 eV

  energy without entropy =     -636.19027234  energy(sigma->0) =     -636.19238035


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




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


    POTLOK:  cpu time      1.3606: real time      1.3691
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time    133.0351: real time    134.2892
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      7.4099: real time      7.4583
    MIXING:  cpu time      0.0696: real time      0.0700
    --------------------------------------------
      LOOP:  cpu time    141.8878: real time    143.1992

 eigenvalue-minimisations  :  2792
 total energy-change (2. order) : 0.1579321E-04  (-0.8762260E-07)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4334294 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.833824      0.000000     -0.789132 electrons x Angstroem
 Tr[quadrupol]     -2126.006878

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074899 eV
 added-field ion interaction         30.237598 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16526E-02    rms(broyden)= 0.16526E-02
  rms(prec ) = 0.21331E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2403
  4.0686  4.0686  1.7789  1.7789  0.3467  0.3467  0.6224  0.6224  0.9303  0.9303
  0.2934  0.8702  0.8702  0.8064  0.8064  0.7051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       217.63166685
  Ewald energy   TEWEN  =    521278.26512106
  -Hartree energ DENC   =   -533109.92057155
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62176099
  PAW double counting   =     28863.38738297   -28929.97779260
  entropy T*S    EENTRO =        -0.00404926
  eigenvalues    EBANDS =     -3670.27849288
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.19447256 eV

  energy without entropy =     -636.19042331  energy(sigma->0) =     -636.19244794


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




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


    POTLOK:  cpu time      1.3606: real time      1.3675
    SETDIJ:  cpu time      0.0136: real time      0.0136
     EDDAV:  cpu time    132.0072: real time    133.1044
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      7.3044: real time      7.3622
    MIXING:  cpu time      0.0718: real time      0.0722
    --------------------------------------------
      LOOP:  cpu time    140.7585: real time    141.9210

 eigenvalue-minimisations  :  2776
 total energy-change (2. order) : 0.4365571E-05  (-0.3960608E-07)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4333881 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.833809      0.000000     -0.789118 electrons x Angstroem
 Tr[quadrupol]     -2125.998892

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074896 eV
 added-field ion interaction         30.237035 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12960E-02    rms(broyden)= 0.12960E-02
  rms(prec ) = 0.16639E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2666
  4.2415  4.2415  1.9505  1.9505  1.2634  0.9795  0.9795  0.3467  0.3467  0.6224
  0.6224  0.2934  0.8036  0.8036  0.8065  0.6406  0.6406

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       217.63110596
  Ewald energy   TEWEN  =    521278.26512106
  -Hartree energ DENC   =   -533109.88567185
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62162451
  PAW double counting   =     28863.39587876   -28929.98626161
  entropy T*S    EENTRO =        -0.00408246
  eigenvalues    EBANDS =     -3670.31268442
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.19446820 eV

  energy without entropy =     -636.19038574  energy(sigma->0) =     -636.19242697


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




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


    POTLOK:  cpu time      1.3571: real time      1.3668
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time    129.0656: real time    130.1425
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      7.3367: real time      7.3862
    MIXING:  cpu time      0.0748: real time      0.0753
    --------------------------------------------
      LOOP:  cpu time    137.8470: real time    138.9836

 eigenvalue-minimisations  :  2692
 total energy-change (2. order) : 0.5547463E-05  (-0.5306521E-07)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4332959 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.833797      0.000000     -0.789107 electrons x Angstroem
 Tr[quadrupol]     -2125.984782

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074894 eV
 added-field ion interaction         30.236619 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55454E-03    rms(broyden)= 0.55453E-03
  rms(prec ) = 0.68218E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2860
  4.2499  4.2499  2.2449  2.2449  0.3467  0.3467  0.6225  0.6225  0.2934  1.1439
  0.9465  0.9465  0.8596  0.8596  0.9203  0.7695  0.7695  0.7122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       217.63069261
  Ewald energy   TEWEN  =    521278.26512106
  -Hartree energ DENC   =   -533109.83046352
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62149298
  PAW double counting   =     28863.40453847   -28929.99489778
  entropy T*S    EENTRO =        -0.00415271
  eigenvalues    EBANDS =     -3670.36729560
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.19446265 eV

  energy without entropy =     -636.19030994  energy(sigma->0) =     -636.19238630


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




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


    POTLOK:  cpu time      1.3582: real time      1.3686
    SETDIJ:  cpu time      0.0095: real time      0.0095
     EDDAV:  cpu time    132.1903: real time    133.2893
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      7.3389: real time      7.3975
    MIXING:  cpu time      0.0792: real time      0.0796
    --------------------------------------------
      LOOP:  cpu time    140.9769: real time    142.1454

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.9431016E-05  (-0.5569397E-07)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4333251 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.833681      0.000000     -0.788997 electrons x Angstroem
 Tr[quadrupol]     -2125.968761

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074873 eV
 added-field ion interaction         30.232406 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54199E-03    rms(broyden)= 0.54199E-03
  rms(prec ) = 0.69547E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3253
  4.2249  4.2249  2.4931  2.4931  1.8536  0.3467  0.3467  0.6225  0.6225  0.9806
  0.9806  0.2934  0.9158  0.9158  0.8655  0.8655  0.7798  0.6781  0.6781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       217.62650011
  Ewald energy   TEWEN  =    521278.26512106
  -Hartree energ DENC   =   -533109.77318372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62137911
  PAW double counting   =     28863.41109281   -28930.00145870
  entropy T*S    EENTRO =        -0.00414979
  eigenvalues    EBANDS =     -3670.42025594
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.19445322 eV

  energy without entropy =     -636.19030342  energy(sigma->0) =     -636.19237832


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




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


    POTLOK:  cpu time      1.3577: real time      1.3658
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time    131.9164: real time    133.0151
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      7.3247: real time      7.3737
    MIXING:  cpu time      0.0828: real time      0.0833
    --------------------------------------------
      LOOP:  cpu time    140.6937: real time    141.8502

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.1028600E-04  (-0.3664897E-07)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4333857 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.833524      0.000000     -0.788848 electrons x Angstroem
 Tr[quadrupol]     -2125.951420

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074845 eV
 added-field ion interaction         30.226722 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89307E-03    rms(broyden)= 0.89307E-03
  rms(prec ) = 0.11760E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3894
  3.9911  3.9911  3.4788  3.4788  1.9102  0.3467  0.3467  0.6225  0.6225  0.9760
  0.9760  1.0894  1.0894  0.2934  0.8562  0.8562  0.7312  0.7312  0.7002  0.7002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       217.62084408
  Ewald energy   TEWEN  =    521278.26512106
  -Hartree energ DENC   =   -533109.71698113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62135774
  PAW double counting   =     28863.41668842   -28930.00708942
  entropy T*S    EENTRO =        -0.00411630
  eigenvalues    EBANDS =     -3670.47076923
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.19444293 eV

  energy without entropy =     -636.19032663  energy(sigma->0) =     -636.19238478


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




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


    POTLOK:  cpu time      1.3598: real time      1.3671
    SETDIJ:  cpu time      0.0096: real time      0.0096
     EDDAV:  cpu time    129.6658: real time    130.7667
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      7.3435: real time      7.3899
    MIXING:  cpu time      0.0857: real time      0.0861
    --------------------------------------------
      LOOP:  cpu time    138.4655: real time    139.6205

 eigenvalue-minimisations  :  2744
 total energy-change (2. order) : 0.1121390E-04  (-0.4866584E-07)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4334212 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.833350      0.000000     -0.788683 electrons x Angstroem
 Tr[quadrupol]     -2125.925912

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074814 eV
 added-field ion interaction         30.220390 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10560E-02    rms(broyden)= 0.10560E-02
  rms(prec ) = 0.13959E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4428
  5.6139  3.6789  3.6789  3.1321  1.7714  1.7714  0.3467  0.3467  0.6225  0.6225
  0.9798  0.9798  0.2934  0.8875  0.8875  0.8536  0.8536  0.8466  0.7425  0.6950
  0.6950

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       217.61454332
  Ewald energy   TEWEN  =    521278.26512106
  -Hartree energ DENC   =   -533109.63897223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62131089
  PAW double counting   =     28863.42899504   -28930.01940016
  entropy T*S    EENTRO =        -0.00410284
  eigenvalues    EBANDS =     -3670.54242865
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.19443172 eV

  energy without entropy =     -636.19032888  energy(sigma->0) =     -636.19238030


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




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


    POTLOK:  cpu time      1.3585: real time      1.3660
    SETDIJ:  cpu time      0.0106: real time      0.0107
     EDDAV:  cpu time    139.0764: real time    140.2769
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      7.3209: real time      7.3668
    MIXING:  cpu time      0.0884: real time      0.0889
    --------------------------------------------
      LOOP:  cpu time    147.8557: real time    149.1102

 eigenvalue-minimisations  :  2984
 total energy-change (2. order) : 0.5134734E-05  (-0.2261680E-07)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4333984 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.833275      0.000000     -0.788612 electrons x Angstroem
 Tr[quadrupol]     -2125.908221

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074800 eV
 added-field ion interaction         30.217661 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.83429E-03    rms(broyden)= 0.83429E-03
  rms(prec ) = 0.11024E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4905
  6.7867  3.6810  3.6810  3.4919  1.7233  1.7233  0.3467  0.3467  0.6225  0.6225
  0.9803  0.9803  0.2934  1.0651  1.0651  0.8625  0.8625  0.8251  0.7096  0.7096
  0.7064  0.7064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       217.61182770
  Ewald energy   TEWEN  =    521278.26512106
  -Hartree energ DENC   =   -533109.58875918
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62126137
  PAW double counting   =     28863.42874671   -28930.01913918
  entropy T*S    EENTRO =        -0.00412390
  eigenvalues    EBANDS =     -3670.58986301
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.19442658 eV

  energy without entropy =     -636.19030268  energy(sigma->0) =     -636.19236463


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




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


    POTLOK:  cpu time      1.3612: real time      1.3688
    SETDIJ:  cpu time      0.0096: real time      0.0096
     EDDAV:  cpu time    128.4261: real time    129.4510
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      7.3696: real time      7.4153
    MIXING:  cpu time      0.0944: real time      0.0949
    --------------------------------------------
      LOOP:  cpu time    137.2618: real time    138.3407

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.4955280E-05  (-0.1251034E-07)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4333964 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.833176      0.000000     -0.788518 electrons x Angstroem
 Tr[quadrupol]     -2125.889967

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074783 eV
 added-field ion interaction         30.214071 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.80467E-03    rms(broyden)= 0.80467E-03
  rms(prec ) = 0.10634E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5833
  8.4460  4.0014  3.6736  3.6736  1.9048  1.5895  1.5895  0.3467  0.3467  0.9977
  0.9977  0.6225  0.6225  0.2934  0.8947  0.8947  0.9785  0.7649  0.7649  0.8161
  0.8161  0.6905  0.6905

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       217.60825595
  Ewald energy   TEWEN  =    521278.26512106
  -Hartree energ DENC   =   -533109.54356925
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62129847
  PAW double counting   =     28863.42391365   -28930.01431708
  entropy T*S    EENTRO =        -0.00412712
  eigenvalues    EBANDS =     -3670.63149918
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.19442163 eV

  energy without entropy =     -636.19029451  energy(sigma->0) =     -636.19235807


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




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


    POTLOK:  cpu time      1.3593: real time      1.3687
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time    128.5958: real time    129.8700
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      7.3509: real time      7.3959
    MIXING:  cpu time      0.0968: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time    137.4149: real time    138.7441

 eigenvalue-minimisations  :  2680
 total energy-change (2. order) : 0.4714053E-05  (-0.1184284E-07)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4333877 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.833073      0.000000     -0.788421 electrons x Angstroem
 Tr[quadrupol]     -2125.869854

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074764 eV
 added-field ion interaction         30.210354 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71632E-03    rms(broyden)= 0.71632E-03
  rms(prec ) = 0.94631E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6748
  9.3164  5.1883  3.6396  3.6396  2.1519  1.8552  1.8552  0.3467  0.3467  0.6225
  0.6225  0.9888  0.9888  0.2934  0.8704  0.8704  1.0205  0.8693  0.8693  0.8671
  0.8671  0.6935  0.6935  0.7185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       217.60455742
  Ewald energy   TEWEN  =    521278.26512106
  -Hartree energ DENC   =   -533109.49762663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62134830
  PAW double counting   =     28863.42684938   -28930.01725243
  entropy T*S    EENTRO =        -0.00413559
  eigenvalues    EBANDS =     -3670.67378029
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.19441692 eV

  energy without entropy =     -636.19028133  energy(sigma->0) =     -636.19234912


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




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


    POTLOK:  cpu time      1.3643: real time      1.3719
    SETDIJ:  cpu time      0.0095: real time      0.0096
     EDDAV:  cpu time    129.1633: real time    130.2003
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      7.4472: real time      7.4942
    MIXING:  cpu time      0.0993: real time      0.1002
    --------------------------------------------
      LOOP:  cpu time    138.0845: real time    139.1771

 eigenvalue-minimisations  :  2684
 total energy-change (2. order) : 0.2846125E-05  (-0.1428204E-07)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4333643 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.832996      0.000000     -0.788348 electrons x Angstroem
 Tr[quadrupol]     -2125.853059

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074750 eV
 added-field ion interaction         30.207563 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53718E-03    rms(broyden)= 0.53718E-03
  rms(prec ) = 0.71135E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7846
 10.2423  7.2070  3.6766  3.6766  2.4307  1.8601  1.8601  0.3467  0.3467  0.6225
  0.6225  0.9883  0.9883  1.1563  1.1563  0.2934  0.8749  0.8749  0.8752  0.8752
  0.7554  0.7554  0.7320  0.6983  0.6983

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       217.60178063
  Ewald energy   TEWEN  =    521278.26512106
  -Hartree energ DENC   =   -533109.46708615
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62141291
  PAW double counting   =     28863.43146513   -28930.02187148
  entropy T*S    EENTRO =        -0.00415130
  eigenvalues    EBANDS =     -3670.70158671
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.19441407 eV

  energy without entropy =     -636.19026277  energy(sigma->0) =     -636.19233842


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




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


    POTLOK:  cpu time      1.3621: real time      1.3691
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time    129.0706: real time    130.1272
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      7.3349: real time      7.3810
    MIXING:  cpu time      0.1039: real time      0.1048
    --------------------------------------------
      LOOP:  cpu time    137.8845: real time    138.9953

 eigenvalue-minimisations  :  2728
 total energy-change (2. order) : 0.3468303E-05  (-0.1243829E-07)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4333422 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.832913      0.000000     -0.788270 electrons x Angstroem
 Tr[quadrupol]     -2125.836814

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074736 eV
 added-field ion interaction         30.204557 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36469E-03    rms(broyden)= 0.36469E-03
  rms(prec ) = 0.48506E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8445
 10.2830  9.0157  3.6887  3.6887  2.3728  2.0198  2.0198  1.3433  1.3433  0.3467
  0.3467  0.6225  0.6225  0.9873  0.9873  0.2934  0.8917  0.8917  0.8774  0.8774
  0.7824  0.7824  0.7879  0.6907  0.6907  0.7035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       217.59878943
  Ewald energy   TEWEN  =    521278.26512106
  -Hartree energ DENC   =   -533109.43946557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62146038
  PAW double counting   =     28863.43835945   -28930.02876484
  entropy T*S    EENTRO =        -0.00416645
  eigenvalues    EBANDS =     -3670.72624591
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.19441060 eV

  energy without entropy =     -636.19024415  energy(sigma->0) =     -636.19232737


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




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


    POTLOK:  cpu time      1.3652: real time      1.3723
    SETDIJ:  cpu time      0.0096: real time      0.0096
     EDDAV:  cpu time    130.0000: real time    131.0640
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      7.3694: real time      7.4166
    MIXING:  cpu time      0.1080: real time      0.1090
    --------------------------------------------
      LOOP:  cpu time    138.8530: real time    139.9724

 eigenvalue-minimisations  :  2716
 total energy-change (2. order) : 0.4960355E-05  (-0.1005327E-07)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4333574 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.832812      0.000000     -0.788174 electrons x Angstroem
 Tr[quadrupol]     -2125.824545

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074717 eV
 added-field ion interaction         30.200884 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45689E-03    rms(broyden)= 0.45689E-03
  rms(prec ) = 0.60620E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8854
 10.2023 10.2023  3.6754  3.6754  2.5065  2.2745  2.2745  1.5036  1.5036  0.3467
  0.3467  0.6225  0.6225  0.9888  0.9888  0.2934  0.8859  0.8859  0.9356  0.9356
  0.8112  0.8112  0.8053  0.7026  0.7026  0.7019  0.7019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       217.59513392
  Ewald energy   TEWEN  =    521278.26512106
  -Hartree energ DENC   =   -533109.41897881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62147068
  PAW double counting   =     28863.44289325   -28930.03330161
  entropy T*S    EENTRO =        -0.00415828
  eigenvalues    EBANDS =     -3670.74308771
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.19440564 eV

  energy without entropy =     -636.19024736  energy(sigma->0) =     -636.19232650


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




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


    POTLOK:  cpu time      1.3641: real time      1.3709
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time    130.4275: real time    131.5214
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      7.3527: real time      7.4074
    MIXING:  cpu time      0.1135: real time      0.1141
    --------------------------------------------
      LOOP:  cpu time    139.2703: real time    140.4263

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.6832310E-05  (-0.7627422E-08)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4333790 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.832682      0.000000     -0.788051 electrons x Angstroem
 Tr[quadrupol]     -2125.810716

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074694 eV
 added-field ion interaction         30.196182 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58755E-03    rms(broyden)= 0.58755E-03
  rms(prec ) = 0.77818E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0431
 14.3151 10.1786  3.6492  3.6492  3.7483  2.2430  1.9329  1.9329  0.3467  0.3467
  0.6225  0.6225  1.2472  1.2472  0.9885  0.9885  0.2934  0.8782  0.8782  0.9504
  0.8320  0.8320  0.8135  0.8135  0.7937  0.6951  0.6951  0.6717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       217.59045543
  Ewald energy   TEWEN  =    521278.26512106
  -Hartree energ DENC   =   -533109.39414574
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62147327
  PAW double counting   =     28863.44833627   -28930.03874772
  entropy T*S    EENTRO =        -0.00414698
  eigenvalues    EBANDS =     -3670.76324627
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.19439881 eV

  energy without entropy =     -636.19025183  energy(sigma->0) =     -636.19232532


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




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


    POTLOK:  cpu time      1.3669: real time      1.3742
    SETDIJ:  cpu time      0.0147: real time      0.0148
     EDDAV:  cpu time    129.0094: real time    130.1042
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      7.3221: real time      7.3808
    MIXING:  cpu time      0.1167: real time      0.1174
    --------------------------------------------
      LOOP:  cpu time    137.8308: real time    138.9924

 eigenvalue-minimisations  :  2680
 total energy-change (2. order) : 0.9499956E-05  (-0.8962852E-08)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4334040 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.832508      0.000000     -0.787887 electrons x Angstroem
 Tr[quadrupol]     -2125.793103

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074663 eV
 added-field ion interaction         30.189865 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74137E-03    rms(broyden)= 0.74137E-03
  rms(prec ) = 0.98133E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0568
 16.0494  9.4720  4.2542  3.6258  3.6258  2.1412  1.9878  1.9878  0.3467  0.3467
  1.2635  1.2635  0.6225  0.6225  0.9876  0.9876  0.2934  0.8828  0.8828  0.9722
  0.9722  0.8151  0.8151  0.7936  0.7936  0.7013  0.7013  0.7192  0.7192

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       217.58416970
  Ewald energy   TEWEN  =    521278.26512106
  -Hartree energ DENC   =   -533109.36544349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62149572
  PAW double counting   =     28863.45329133   -28930.04370567
  entropy T*S    EENTRO =        -0.00413352
  eigenvalues    EBANDS =     -3670.78568628
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.19438931 eV

  energy without entropy =     -636.19025579  energy(sigma->0) =     -636.19232255


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




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


    POTLOK:  cpu time      1.3672: real time      1.3759
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time    132.7432: real time    133.8592
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      7.3325: real time      7.3805
    MIXING:  cpu time      0.1213: real time      0.1219
    --------------------------------------------
      LOOP:  cpu time    141.5764: real time    142.7499

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.6398506E-05  (-0.6704408E-08)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4334130 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.832397      0.000000     -0.787782 electrons x Angstroem
 Tr[quadrupol]     -2125.783041

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074643 eV
 added-field ion interaction         30.185848 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.78275E-03    rms(broyden)= 0.78275E-03
  rms(prec ) = 0.10353E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0323
 16.5605  9.5383  4.4423  3.6230  3.6230  2.1562  2.0160  2.0160  0.3467  0.3467
  1.3061  1.3061  0.6225  0.6225  0.9870  0.9870  0.2934  0.8861  0.8861  0.9534
  0.9534  0.8222  0.8222  0.7850  0.7850  0.7087  0.7087  0.7241  0.7241  0.4164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       217.58017238
  Ewald energy   TEWEN  =    521278.26512106
  -Hartree energ DENC   =   -533109.34832281
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62149256
  PAW double counting   =     28863.45294983   -28930.04336190
  entropy T*S    EENTRO =        -0.00413024
  eigenvalues    EBANDS =     -3670.79880564
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.19438291 eV

  energy without entropy =     -636.19025267  energy(sigma->0) =     -636.19231779


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




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


    POTLOK:  cpu time      1.3715: real time      1.3783
    SETDIJ:  cpu time      0.0095: real time      0.0095
     EDDAV:  cpu time    126.5752: real time    127.6781
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      7.3648: real time      7.4112
    MIXING:  cpu time      0.1253: real time      0.1259
    --------------------------------------------
      LOOP:  cpu time    135.4475: real time    136.6043

 eigenvalue-minimisations  :  2596
 total energy-change (2. order) : 0.7096518E-05  (-0.3436869E-08)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4334268 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.832274      0.000000     -0.787665 electrons x Angstroem
 Tr[quadrupol]     -2125.773778

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074621 eV
 added-field ion interaction         30.181360 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.87266E-03    rms(broyden)= 0.87266E-03
  rms(prec ) = 0.11544E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2686
 21.9182  9.5648  5.9526  3.6503  3.6503  2.1099  2.1099  1.6913  1.6913  1.7291
  0.3467  0.3467  0.6225  0.6225  0.9886  0.9886  0.2934  1.2023  1.2023  0.9442
  0.9442  0.8747  0.8747  0.8036  0.8036  0.7942  0.7942  0.6981  0.6981  0.7087
  0.7087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       217.57570711
  Ewald energy   TEWEN  =    521278.26512106
  -Hartree energ DENC   =   -533109.33610727
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62151474
  PAW double counting   =     28863.45221614   -28930.04262831
  entropy T*S    EENTRO =        -0.00412229
  eigenvalues    EBANDS =     -3670.80657882
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.19437581 eV

  energy without entropy =     -636.19025352  energy(sigma->0) =     -636.19231467


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




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


    POTLOK:  cpu time      1.3697: real time      1.3819
    SETDIJ:  cpu time      0.0108: real time      0.0115
     EDDAV:  cpu time    128.1421: real time    129.1843
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      7.3839: real time      7.4299
    MIXING:  cpu time      0.1325: real time      0.1332
    --------------------------------------------
      LOOP:  cpu time    137.0398: real time    138.1416

 eigenvalue-minimisations  :  2648
 total energy-change (2. order) : 0.1170673E-04  (-0.5386538E-08)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4334468 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.832073      0.000000     -0.787475 electrons x Angstroem
 Tr[quadrupol]     -2125.759643

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074585 eV
 added-field ion interaction         30.174095 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99261E-03    rms(broyden)= 0.99261E-03
  rms(prec ) = 0.13140E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3397
 23.6346 10.4725  5.8392  3.6443  3.6443  2.8870  2.0441  2.0441  1.9923  1.4809
  1.4809  0.3467  0.3467  0.6225  0.6225  0.9883  0.9883  0.2934  1.0614  1.0614
  0.8796  0.8796  0.8715  0.8715  0.7967  0.7967  0.7486  0.7486  0.6949  0.6949
  0.7077  0.6849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       217.56847742
  Ewald energy   TEWEN  =    521278.26512106
  -Hartree energ DENC   =   -533109.31770273
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62154338
  PAW double counting   =     28863.45270433   -28930.04311699
  entropy T*S    EENTRO =        -0.00411166
  eigenvalues    EBANDS =     -3670.81778077
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.19436411 eV

  energy without entropy =     -636.19025245  energy(sigma->0) =     -636.19230828


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




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


    POTLOK:  cpu time      1.3722: real time      1.3799
    SETDIJ:  cpu time      0.0096: real time      0.0097
     EDDAV:  cpu time    129.6923: real time    130.8110
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      7.3350: real time      7.3829
    MIXING:  cpu time      0.1368: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time    138.5467: real time    139.7219

 eigenvalue-minimisations  :  2720
 total energy-change (2. order) : 0.5513306E-05  (-0.2705850E-08)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4334540 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.831980      0.000000     -0.787387 electrons x Angstroem
 Tr[quadrupol]     -2125.756131

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074568 eV
 added-field ion interaction         30.170711 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10426E-02    rms(broyden)= 0.10426E-02
  rms(prec ) = 0.13808E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3271
 24.3263 10.6144  5.9316  3.6479  3.6479  3.0464  2.1826  2.1826  1.7971  1.5760
  1.5760  0.3467  0.3467  0.6225  0.6225  0.9881  0.9881  1.1283  1.1283  0.2934
  0.8807  0.8807  0.8396  0.8396  0.7749  0.7749  0.7236  0.7236  0.6870  0.6870
  0.6860  0.6513  0.6513

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       217.56511077
  Ewald energy   TEWEN  =    521278.26512106
  -Hartree energ DENC   =   -533109.31996038
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62157825
  PAW double counting   =     28863.45277580   -28930.04318884
  entropy T*S    EENTRO =        -0.00410688
  eigenvalues    EBANDS =     -3670.81219021
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.19435859 eV

  energy without entropy =     -636.19025172  energy(sigma->0) =     -636.19230515


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




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


    POTLOK:  cpu time      1.3693: real time      1.3769
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time    126.1488: real time    127.2135
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      7.3730: real time      7.4178
    MIXING:  cpu time      0.1413: real time      0.1420
    --------------------------------------------
      LOOP:  cpu time    135.0446: real time    136.1623

 eigenvalue-minimisations  :  2600
 total energy-change (2. order) : 0.8002367E-05  (-0.1853977E-08)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4334518 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.831850      0.000000     -0.787264 electrons x Angstroem
 Tr[quadrupol]     -2125.750993

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074545 eV
 added-field ion interaction         30.166000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10224E-02    rms(broyden)= 0.10224E-02
  rms(prec ) = 0.13545E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5453
 28.2064 12.2877  5.5955  5.5955  3.6469  3.6469  2.3001  2.3001  1.8779  1.8779
  0.3467  0.3467  1.3809  1.2276  1.2276  0.6225  0.6225  0.9878  0.9878  0.2934
  0.8986  0.8986  0.8550  0.8550  0.8814  0.8814  0.7992  0.7992  0.7475  0.7475
  0.6979  0.6979  0.7176  0.6856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       217.56042308
  Ewald energy   TEWEN  =    521278.26512106
  -Hartree energ DENC   =   -533109.32043429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62160432
  PAW double counting   =     28863.45321703   -28930.04363034
  entropy T*S    EENTRO =        -0.00410847
  eigenvalues    EBANDS =     -3670.80704483
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.19435059 eV

  energy without entropy =     -636.19024212  energy(sigma->0) =     -636.19229635


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




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


    POTLOK:  cpu time      1.3700: real time      1.3778
    SETDIJ:  cpu time      0.0128: real time      0.0128
     EDDAV:  cpu time    124.5756: real time    125.6403
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      7.3352: real time      7.3949
    MIXING:  cpu time      0.1492: real time      0.1501
    --------------------------------------------
      LOOP:  cpu time    133.4437: real time    134.5768

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) : 0.1092989E-04  (-0.2316550E-08)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4334476 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.831674      0.000000     -0.787097 electrons x Angstroem
 Tr[quadrupol]     -2125.744119

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074513 eV
 added-field ion interaction         30.159608 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98696E-03    rms(broyden)= 0.98696E-03
  rms(prec ) = 0.13073E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6518
 31.0357 13.2555  6.0537  6.0537  3.6548  3.6548  2.6517  2.1890  1.9484  1.9484
  1.4614  1.4614  0.3467  0.3467  0.6225  0.6225  0.9881  0.9881  0.2934  1.2319
  0.8863  0.8863  0.8307  0.8307  0.9300  0.9300  0.8034  0.8034  0.7619  0.7619
  0.6961  0.6961  0.7696  0.7176  0.7012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       217.55406223
  Ewald energy   TEWEN  =    521278.26512106
  -Hartree energ DENC   =   -533109.32121149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62162671
  PAW double counting   =     28863.45324233   -28930.04365519
  entropy T*S    EENTRO =        -0.00411157
  eigenvalues    EBANDS =     -3670.79991558
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.19433966 eV

  energy without entropy =     -636.19022809  energy(sigma->0) =     -636.19228388


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




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


    POTLOK:  cpu time      1.3691: real time      1.3777
    SETDIJ:  cpu time      0.0097: real time      0.0097
     EDDAV:  cpu time    130.0433: real time    131.0933
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      7.3926: real time      7.4421
    MIXING:  cpu time      0.1547: real time      0.1555
    --------------------------------------------
      LOOP:  cpu time    138.9702: real time    140.0792

 eigenvalue-minimisations  :  2680
 total energy-change (2. order) : 0.8781459E-05  (-0.1886888E-08)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4334347 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.831536      0.000000     -0.786967 electrons x Angstroem
 Tr[quadrupol]     -2125.738925

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074489 eV
 added-field ion interaction         30.154613 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89315E-03    rms(broyden)= 0.89315E-03
  rms(prec ) = 0.11825E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7339
 32.3881 15.0038  6.7301  6.7301  3.6601  3.6601  2.5036  2.5036  1.9296  1.9296
  1.5902  1.5902  0.3467  0.3467  0.6225  0.6225  0.9882  0.9882  0.2934  1.0958
  0.9892  0.9892  0.8837  0.8837  0.8408  0.8408  0.8201  0.8201  0.7666  0.7666
  0.7488  0.7488  0.6994  0.6994  0.7165  0.6820

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       217.54909229
  Ewald energy   TEWEN  =    521278.26512106
  -Hartree energ DENC   =   -533109.32339413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62164504
  PAW double counting   =     28863.45429500   -28930.04471176
  entropy T*S    EENTRO =        -0.00411993
  eigenvalues    EBANDS =     -3670.79276030
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.19433088 eV

  energy without entropy =     -636.19021095  energy(sigma->0) =     -636.19227091


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




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


    POTLOK:  cpu time      1.3666: real time      1.3735
    SETDIJ:  cpu time      0.0125: real time      0.0125
     EDDAV:  cpu time    122.9425: real time    123.9765
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      7.3071: real time      7.3617
    MIXING:  cpu time      0.1607: real time      0.1619
    --------------------------------------------
      LOOP:  cpu time    131.7903: real time    132.8870

 eigenvalue-minimisations  :  2492
 total energy-change (2. order) : 0.8593892E-05  (-0.1289910E-08)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4334138 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.831403      0.000000     -0.786841 electrons x Angstroem
 Tr[quadrupol]     -2125.735753

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074465 eV
 added-field ion interaction         30.149805 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.75025E-03    rms(broyden)= 0.75025E-03
  rms(prec ) = 0.99371E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9062
 36.2832 17.3185  7.3086  7.3086  3.6771  3.6771  2.6846  2.6846  1.8446  1.8446
  1.6155  1.6155  0.3467  0.3467  0.6225  0.6225  1.3407  0.9881  0.9881  0.2934
  1.1069  1.1069  0.8851  0.8851  0.8283  0.8283  0.9138  0.9138  0.8054  0.8054
  0.7588  0.7588  0.6965  0.6965  0.7223  0.7223  0.6841

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       217.54430768
  Ewald energy   TEWEN  =    521278.26512106
  -Hartree energ DENC   =   -533109.33453052
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62168575
  PAW double counting   =     28863.45612094   -28930.04654201
  entropy T*S    EENTRO =        -0.00413222
  eigenvalues    EBANDS =     -3670.77685482
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.19432229 eV

  energy without entropy =     -636.19019007  energy(sigma->0) =     -636.19225618


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




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


    POTLOK:  cpu time      1.3663: real time      1.3744
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time    125.6031: real time    126.6289
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      7.3294: real time      7.3761
    MIXING:  cpu time      0.1656: real time      0.1665
    --------------------------------------------
      LOOP:  cpu time    134.4764: real time    135.5580

 eigenvalue-minimisations  :  2572
 total energy-change (2. order) : 0.8838571E-05  (-0.1988280E-08)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4333932 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.831266      0.000000     -0.786711 electrons x Angstroem
 Tr[quadrupol]     -2125.733401

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074440 eV
 added-field ion interaction         30.144809 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61576E-03    rms(broyden)= 0.61576E-03
  rms(prec ) = 0.81621E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9741
 37.0678 19.3852  7.6739  7.6739  3.6846  3.6846  2.7360  2.7360  1.8942  1.8942
  1.8961  1.8961  0.3467  0.3467  1.3202  1.3202  0.6225  0.6225  0.9881  0.9881
  0.2934  1.0444  1.0444  0.8834  0.8834  0.8397  0.8397  0.8355  0.8355  0.7974
  0.7974  0.8305  0.7467  0.7467  0.6979  0.6979  0.7384  0.6855

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       217.53933662
  Ewald energy   TEWEN  =    521278.26512106
  -Hartree energ DENC   =   -533109.35184703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62173802
  PAW double counting   =     28863.45942751   -28930.04985525
  entropy T*S    EENTRO =        -0.00414356
  eigenvalues    EBANDS =     -3670.75459266
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.19431345 eV

  energy without entropy =     -636.19016989  energy(sigma->0) =     -636.19224167


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




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


    POTLOK:  cpu time      1.3695: real time      1.3774
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time    124.3570: real time    125.4075
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      7.3638: real time      7.4101
    MIXING:  cpu time      0.1724: real time      0.1734
    --------------------------------------------
      LOOP:  cpu time    133.2754: real time    134.3810

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) : 0.7275863E-05  (-0.1735758E-08)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4333601 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.831154      0.000000     -0.786605 electrons x Angstroem
 Tr[quadrupol]     -2125.730133

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074420 eV
 added-field ion interaction         30.140757 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39504E-03    rms(broyden)= 0.39504E-03
  rms(prec ) = 0.52331E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0848
 37.1584 23.4492  8.2340  8.2340  3.6928  3.6928  3.1759  3.1759  2.0586  2.0586
  1.7341  1.7341  0.3467  0.3467  0.6225  0.6225  1.2822  1.2822  0.9881  0.9881
  0.2934  1.1653  1.1653  1.0169  0.8831  0.8831  0.8344  0.8344  0.8457  0.8457
  0.7875  0.7875  0.7576  0.7576  0.6972  0.6972  0.7450  0.7450  0.6872

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       217.53530428
  Ewald energy   TEWEN  =    521278.26512106
  -Hartree energ DENC   =   -533109.36623196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62176839
  PAW double counting   =     28863.46043871   -28930.05087008
  entropy T*S    EENTRO =        -0.00416305
  eigenvalues    EBANDS =     -3670.73617536
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.19430617 eV

  energy without entropy =     -636.19014312  energy(sigma->0) =     -636.19222464


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




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


    POTLOK:  cpu time      1.3690: real time      1.3763
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time    121.8998: real time    122.8877
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      7.3752: real time      7.4227
    MIXING:  cpu time      0.1763: real time      0.1776
    --------------------------------------------
      LOOP:  cpu time    130.8321: real time    131.8762

 eigenvalue-minimisations  :  2496
 total energy-change (2. order) : 0.3692934E-05  (-0.1874077E-08)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4333258 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.831097      0.000000     -0.786551 electrons x Angstroem
 Tr[quadrupol]     -2125.728519

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074410 eV
 added-field ion interaction         30.138698 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17048E-03    rms(broyden)= 0.17048E-03
  rms(prec ) = 0.22560E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0716
 36.2231 25.0754  8.4171  8.4171  3.6906  3.6906  3.3035  3.3035  2.1442  2.1442
  1.7029  1.7029  0.3467  0.3467  1.4337  1.4337  0.6225  0.6225  0.9881  0.9881
  1.2328  1.2328  0.2934  0.8846  0.8846  0.8424  0.8424  0.8808  0.8808  0.8042
  0.8042  0.8667  0.7698  0.7698  0.7313  0.7313  0.6984  0.6984  0.7320  0.6846

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       217.53325575
  Ewald energy   TEWEN  =    521278.26512106
  -Hartree energ DENC   =   -533109.38066932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62179796
  PAW double counting   =     28863.46057324   -28930.05100644
  entropy T*S    EENTRO =        -0.00418292
  eigenvalues    EBANDS =     -3670.71969367
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.19430248 eV

  energy without entropy =     -636.19011956  energy(sigma->0) =     -636.19221102


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




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


    POTLOK:  cpu time      1.3669: real time      1.3739
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time    123.5872: real time    124.6213
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time    124.9659: real time    126.0070

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) : 0.5069960E-06  (-0.1510718E-08)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4333258 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.831089      0.000000     -0.786544 electrons x Angstroem
 Tr[quadrupol]     -2125.728014

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074409 eV
 added-field ion interaction         30.138403 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       217.53296220
  Ewald energy   TEWEN  =    521278.26512106
  -Hartree energ DENC   =   -533109.38918018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62181229
  PAW double counting   =     28863.46103668   -28930.05147074
  entropy T*S    EENTRO =        -0.00419356
  eigenvalues    EBANDS =     -3670.71089156
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.19430197 eV

  energy without entropy =     -636.19010841  energy(sigma->0) =     -636.19220519


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




 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 -62.3042       2 -61.6160       3 -61.1651       4 -57.2131       5 -59.8477
       6 -57.6523       7 -58.0914       8 -58.0914       9 -58.5306      10 -57.2131
      11 -61.1651      12 -58.5306      13 -58.9697      14 -60.2866      15 -60.7256
      16 -58.9697      17 -59.4087      18 -59.4087      19 -59.8477      20 -60.7256
      21 -56.7740      22 -57.6523      23 -55.8997      24 -55.4696      25 -62.3042
      26 -56.7740      27 -56.3348      28 -60.2866      29 -55.8997      30 -56.3348
      31 -61.6160      32 -55.4696      33 -39.6775      34 -39.1444      35 -42.3124
      36 -42.7515      37 -46.4017      38 -39.1444      39 -42.7515      40 -43.1904
      41 -44.5074      42 -44.0683      43 -46.4017      44 -45.4178      45 -42.3124
      46 -45.4178      47 -40.5558      48 -44.9475      49 -40.1166      50 -40.5558
      51 -40.9949      52 -43.6294      53 -43.1904      54 -40.9949      55 -41.4340
      56 -40.1166      57 -44.0683      58 -39.6775      59 -41.4340      60 -41.8732
      61 -44.9475      62 -44.5074      63 -41.8732      64 -43.6294      65 -74.7520
      66 -74.3126      67 -74.7520      68 -75.2015      69 -75.2015      70 -74.3126
      71 -73.8736      72 -72.1175      73 -73.4346      74 -69.0704      75 -69.0704
      76 -69.4897      77 -69.4897      78 -69.9218      79 -69.9218      80 -70.3609
      81 -70.3609      82 -70.8001      83 -70.8001      84 -71.2392      85 -71.2392
      86 -71.6784      87 -71.6784      88 -72.1175      89 -75.7898      90 -72.5567
      91 -72.5567      92 -72.9957      93 -72.9957      94 -73.4346      95 -73.8736
      96 -75.7898
 
 
 
 E-fermi :  -3.6289     XC(G=0):  -4.1255     alpha+bet : -2.7314

 Fermi energy:        -3.6289183990

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0360      2.00000
      2     -24.8997      2.00000
      3     -24.4140      2.00000
      4     -24.2812      2.00000
      5     -23.9621      2.00000
      6     -23.8308      2.00000
      7     -23.5225      2.00000
      8     -23.3914      2.00000
      9     -23.0835      2.00000
     10     -22.9524      2.00000
     11     -22.6445      2.00000
     12     -22.5134      2.00000
     13     -22.2056      2.00000
     14     -22.0745      2.00000
     15     -21.7665      2.00000
     16     -21.6355      2.00000
     17     -21.3274      2.00000
     18     -21.1964      2.00000
     19     -20.8883      2.00000
     20     -20.7572      2.00000
     21     -20.4491      2.00000
     22     -20.3180      2.00000
     23     -20.0100      2.00000
     24     -19.8789      2.00000
     25     -19.5708      2.00000
     26     -19.4398      2.00000
     27     -19.1317      2.00000
     28     -19.0006      2.00000
     29     -18.6945      2.00000
     30     -18.5643      2.00000
     31     -18.2351      2.00000
     32     -18.1246      2.00000
     33     -16.6685      2.00000
     34     -16.6522      2.00000
     35     -15.9691      2.00000
     36     -15.9386      2.00000
     37     -15.4890      2.00000
     38     -15.4564      2.00000
     39     -15.0451      2.00000
     40     -15.0120      2.00000
     41     -14.6058      2.00000
     42     -14.5726      2.00000
     43     -14.1668      2.00000
     44     -14.1336      2.00000
     45     -13.7278      2.00000
     46     -13.6946      2.00000
     47     -13.2888      2.00000
     48     -13.2556      2.00000
     49     -12.8497      2.00000
     50     -12.8165      2.00000
     51     -12.4106      2.00000
     52     -12.3774      2.00000
     53     -11.9714      2.00000
     54     -11.9382      2.00000
     55     -11.5983      2.00000
     56     -11.5323      2.00000
     57     -11.4991      2.00000
     58     -11.3961      2.00000
     59     -11.3317      2.00000
     60     -11.1018      2.00000
     61     -11.0931      2.00000
     62     -11.0599      2.00000
     63     -10.9308      2.00000
     64     -10.7749      2.00000
     65     -10.7281      2.00000
     66     -10.6576      2.00000
     67     -10.6537      2.00000
     68     -10.6358      2.00000
     69     -10.6203      2.00000
     70     -10.4909      2.00000
     71     -10.4013      2.00000
     72     -10.3044      2.00000
     73     -10.2048      2.00000
     74     -10.1821      2.00000
     75     -10.1680      2.00000
     76     -10.0468      2.00000
     77     -10.0417      2.00000
     78      -9.9844      2.00000
     79      -9.9365      2.00000
     80      -9.8605      2.00000
     81      -9.7388      2.00000
     82      -9.6416      2.00000
     83      -9.6020      2.00000
     84      -9.5838      2.00000
     85      -9.5782      2.00000
     86      -9.5241      2.00000
     87      -9.4945      2.00000
     88      -9.4209      2.00000
     89      -9.2995      2.00000
     90      -9.1630      2.00000
     91      -9.1431      2.00000
     92      -9.0835      2.00000
     93      -9.0553      2.00000
     94      -8.9818      2.00000
     95      -8.8605      2.00000
     96      -8.7240      2.00000
     97      -8.7040      2.00000
     98      -8.6444      2.00000
     99      -8.6163      2.00000
    100      -8.5429      2.00000
    101      -8.4215      2.00000
    102      -8.2850      2.00000
    103      -8.2650      2.00000
    104      -8.2054      2.00000
    105      -8.1774      2.00000
    106      -8.1038      2.00000
    107      -7.9825      2.00000
    108      -7.8459      2.00000
    109      -7.8261      2.00000
    110      -7.7665      2.00000
    111      -7.7383      2.00000
    112      -7.6647      2.00000
    113      -7.5434      2.00000
    114      -7.4068      2.00000
    115      -7.3870      2.00000
    116      -7.3275      2.00000
    117      -7.2992      2.00000
    118      -7.2256      2.00000
    119      -7.1043      2.00000
    120      -6.9676      2.00000
    121      -6.9479      2.00000
    122      -6.8884      2.00000
    123      -6.8600      2.00000
    124      -6.7864      2.00000
    125      -6.6651      2.00000
    126      -6.5284      2.00000
    127      -6.5088      2.00000
    128      -6.4492      2.00000
    129      -6.4208      2.00000
    130      -6.3473      2.00000
    131      -6.2260      2.00000
    132      -6.0879      2.00000
    133      -6.0696      2.00000
    134      -6.0100      2.00000
    135      -5.9809      2.00000
    136      -5.9074      2.00000
    137      -5.7868      2.00000
    138      -5.6373      2.00000
    139      -5.6303      2.00000
    140      -5.5709      2.00000
    141      -5.5348      2.00000
    142      -5.4594      2.00000
    143      -5.3462      2.00000
    144      -5.1899      2.00000
    145      -5.1584      2.00000
    146      -5.1318      2.00000
    147      -5.0438      2.00000
    148      -4.9532      2.00000
    149      -4.8815      2.00000
    150      -4.7468      2.00000
    151      -4.6924      2.00000
    152      -4.6715      2.00000
    153      -4.3120      2.00000
    154      -4.3106      2.00000
    155      -4.2442      2.00000
    156      -4.2235      2.00000
    157      -4.1042      2.00000
    158      -3.7997      2.00000
    159      -3.7575      2.00000
    160      -3.6937      2.00000
    161      -3.6455      1.75766
    162      -3.4690      0.00000
    163      -3.1738      0.00000
    164      -3.0594      0.00000
    165      -2.7086      0.00000
    166      -2.5952      0.00000
    167      -2.5023      0.00000
    168      -2.4543      0.00000
    169      -2.1592      0.00000
    170      -2.1028      0.00000
    171      -2.0460      0.00000
    172      -1.8681      0.00000
    173      -1.8427      0.00000
    174      -1.7871      0.00000
    175      -1.6986      0.00000
    176      -1.6061      0.00000
    177      -1.3552      0.00000
    178      -1.2880      0.00000
    179      -1.2610      0.00000
    180      -1.2529      0.00000
    181      -1.1671      0.00000
    182      -1.1088      0.00000
    183      -0.8225      0.00000
    184      -0.8040      0.00000
    185      -0.7732      0.00000
    186      -0.7281      0.00000
    187      -0.6963      0.00000
    188      -0.3834      0.00000
    189      -0.3557      0.00000
    190      -0.3294      0.00000
    191      -0.2892      0.00000
    192       0.0061      0.00000
    193       0.0557      0.00000
    194       0.0844      0.00000
    195       0.1101      0.00000
    196       0.1498      0.00000
    197       0.1872      0.00000
    198       0.4947      0.00000
    199       0.5235      0.00000
    200       0.5492      0.00000
    201       0.5889      0.00000
    202       0.7904      0.00000
    203       0.8604      0.00000
    204       0.9339      0.00000
    205       0.9626      0.00000
    206       0.9883      0.00000
    207       1.0281      0.00000
    208       1.0884      0.00000
    209       1.2361      0.00000
    210       1.3725      0.00000
    211       1.4017      0.00000
    212       1.4275      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0229      2.00000
      2     -24.9127      2.00000
      3     -24.4014      2.00000
      4     -24.2940      2.00000
      5     -23.9497      2.00000
      6     -23.8435      2.00000
      7     -23.5101      2.00000
      8     -23.4041      2.00000
      9     -23.0711      2.00000
     10     -22.9650      2.00000
     11     -22.6321      2.00000
     12     -22.5261      2.00000
     13     -22.1932      2.00000
     14     -22.0871      2.00000
     15     -21.7542      2.00000
     16     -21.6481      2.00000
     17     -21.3151      2.00000
     18     -21.2090      2.00000
     19     -20.8759      2.00000
     20     -20.7698      2.00000
     21     -20.4367      2.00000
     22     -20.3307      2.00000
     23     -19.9976      2.00000
     24     -19.8916      2.00000
     25     -19.5585      2.00000
     26     -19.4524      2.00000
     27     -19.1193      2.00000
     28     -19.0133      2.00000
     29     -18.6823      2.00000
     30     -18.5769      2.00000
     31     -18.2249      2.00000
     32     -18.1355      2.00000
     33     -16.6693      2.00000
     34     -16.6557      2.00000
     35     -15.9669      2.00000
     36     -15.9428      2.00000
     37     -15.4861      2.00000
     38     -15.4596      2.00000
     39     -15.0419      2.00000
     40     -15.0148      2.00000
     41     -14.6025      2.00000
     42     -14.5754      2.00000
     43     -14.1635      2.00000
     44     -14.1364      2.00000
     45     -13.7246      2.00000
     46     -13.6974      2.00000
     47     -13.2856      2.00000
     48     -13.2584      2.00000
     49     -12.8465      2.00000
     50     -12.8193      2.00000
     51     -12.4073      2.00000
     52     -12.3802      2.00000
     53     -11.9682      2.00000
     54     -11.9410      2.00000
     55     -11.6025      2.00000
     56     -11.5291      2.00000
     57     -11.5019      2.00000
     58     -11.4375      2.00000
     59     -11.2724      2.00000
     60     -11.0899      2.00000
     61     -11.0649      2.00000
     62     -11.0627      2.00000
     63     -10.9182      2.00000
     64     -10.8217      2.00000
     65     -10.7315      2.00000
     66     -10.7107      2.00000
     67     -10.6504      2.00000
     68     -10.6231      2.00000
     69     -10.6001      2.00000
     70     -10.4639      2.00000
     71     -10.3825      2.00000
     72     -10.3171      2.00000
     73     -10.2004      2.00000
     74     -10.1701      2.00000
     75     -10.1259      2.00000
     76     -10.0937      2.00000
     77     -10.0568      2.00000
     78     -10.0123      2.00000
     79      -9.9200      2.00000
     80      -9.8716      2.00000
     81      -9.6829      2.00000
     82      -9.6330      2.00000
     83      -9.6294      2.00000
     84      -9.5949      2.00000
     85      -9.5804      2.00000
     86      -9.5723      2.00000
     87      -9.4785      2.00000
     88      -9.4320      2.00000
     89      -9.2436      2.00000
     90      -9.1885      2.00000
     91      -9.1540      2.00000
     92      -9.1332      2.00000
     93      -9.0393      2.00000
     94      -8.9930      2.00000
     95      -8.8046      2.00000
     96      -8.7494      2.00000
     97      -8.7149      2.00000
     98      -8.6942      2.00000
     99      -8.6003      2.00000
    100      -8.5540      2.00000
    101      -8.3657      2.00000
    102      -8.3104      2.00000
    103      -8.2760      2.00000
    104      -8.2552      2.00000
    105      -8.1614      2.00000
    106      -8.1150      2.00000
    107      -7.9267      2.00000
    108      -7.8715      2.00000
    109      -7.8370      2.00000
    110      -7.8162      2.00000
    111      -7.7223      2.00000
    112      -7.6759      2.00000
    113      -7.4876      2.00000
    114      -7.4325      2.00000
    115      -7.3980      2.00000
    116      -7.3770      2.00000
    117      -7.2832      2.00000
    118      -7.2367      2.00000
    119      -7.0484      2.00000
    120      -6.9934      2.00000
    121      -6.9589      2.00000
    122      -6.9379      2.00000
    123      -6.8441      2.00000
    124      -6.7976      2.00000
    125      -6.6092      2.00000
    126      -6.5542      2.00000
    127      -6.5197      2.00000
    128      -6.4986      2.00000
    129      -6.4049      2.00000
    130      -6.3584      2.00000
    131      -6.1701      2.00000
    132      -6.1150      2.00000
    133      -6.0806      2.00000
    134      -6.0579      2.00000
    135      -5.9650      2.00000
    136      -5.9183      2.00000
    137      -5.7309      2.00000
    138      -5.6758      2.00000
    139      -5.6415      2.00000
    140      -5.6051      2.00000
    141      -5.5197      2.00000
    142      -5.4678      2.00000
    143      -5.2905      2.00000
    144      -5.2355      2.00000
    145      -5.2023      2.00000
    146      -5.1244      2.00000
    147      -5.0265      2.00000
    148      -4.9571      2.00000
    149      -4.8272      2.00000
    150      -4.7918      2.00000
    151      -4.7628      2.00000
    152      -4.6440      2.00000
    153      -4.3539      2.00000
    154      -4.3131      2.00000
    155      -4.2771      2.00000
    156      -4.1737      2.00000
    157      -4.0991      2.00000
    158      -3.7578      2.00000
    159      -3.7145      2.00000
    160      -3.7071      2.00000
    161      -3.6655      1.99034
    162      -3.3769      0.00000
    163      -3.0952      0.00000
    164      -2.8866      0.00000
    165      -2.7235      0.00000
    166      -2.4552      0.00000
    167      -2.4131      0.00000
    168      -2.3804      0.00000
    169      -2.0513      0.00000
    170      -1.9510      0.00000
    171      -1.9359      0.00000
    172      -1.9001      0.00000
    173      -1.7471      0.00000
    174      -1.6902      0.00000
    175      -1.6029      0.00000
    176      -1.5102      0.00000
    177      -1.3748      0.00000
    178      -1.3357      0.00000
    179      -1.2145      0.00000
    180      -1.2035      0.00000
    181      -1.1641      0.00000
    182      -1.0711      0.00000
    183      -0.8607      0.00000
    184      -0.7631      0.00000
    185      -0.7251      0.00000
    186      -0.6322      0.00000
    187      -0.6004      0.00000
    188      -0.4152      0.00000
    189      -0.3228      0.00000
    190      -0.2861      0.00000
    191      -0.1932      0.00000
    192      -0.0134      0.00000
    193       0.0245      0.00000
    194       0.1165      0.00000
    195       0.1529      0.00000
    196       0.1957      0.00000
    197       0.2458      0.00000
    198       0.3656      0.00000
    199       0.4636      0.00000
    200       0.5556      0.00000
    201       0.5920      0.00000
    202       0.6849      0.00000
    203       0.7166      0.00000
    204       0.7831      0.00000
    205       0.9026      0.00000
    206       0.9619      0.00000
    207       0.9947      0.00000
    208       1.0312      0.00000
    209       1.0398      0.00000
    210       1.1241      0.00000
    211       1.1898      0.00000
    212       1.3438      0.00000

 k-point     3 :       0.4000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -24.9888      2.00000
      2     -24.9467      2.00000
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      5     -23.9171      2.00000
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     10     -22.9980      2.00000
     11     -22.5996      2.00000
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     13     -22.1606      2.00000
     14     -22.1201      2.00000
     15     -21.7216      2.00000
     16     -21.6811      2.00000
     17     -21.2825      2.00000
     18     -21.2420      2.00000
     19     -20.8433      2.00000
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     21     -20.4042      2.00000
     22     -20.3637      2.00000
     23     -19.9651      2.00000
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     25     -19.5259      2.00000
     26     -19.4854      2.00000
     27     -19.0868      2.00000
     28     -19.0463      2.00000
     29     -18.6500      2.00000
     30     -18.6097      2.00000
     31     -18.1978      2.00000
     32     -18.1637      2.00000
     33     -16.6687      2.00000
     34     -16.6633      2.00000
     35     -15.9607      2.00000
     36     -15.9519      2.00000
     37     -15.4782      2.00000
     38     -15.4680      2.00000
     39     -15.0334      2.00000
     40     -15.0229      2.00000
     41     -14.5939      2.00000
     42     -14.5834      2.00000
     43     -14.1549      2.00000
     44     -14.1444      2.00000
     45     -13.7160      2.00000
     46     -13.7054      2.00000
     47     -13.2770      2.00000
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     49     -12.8379      2.00000
     50     -12.8273      2.00000
     51     -12.3987      2.00000
     52     -12.3882      2.00000
     53     -11.9596      2.00000
     54     -11.9490      2.00000
     55     -11.5889      2.00000
     56     -11.5249      2.00000
     57     -11.5204      2.00000
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     59     -11.1109      2.00000
     60     -11.0813      2.00000
     61     -11.0707      2.00000
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     63     -10.8971      2.00000
     64     -10.8892      2.00000
     65     -10.8823      2.00000
     66     -10.7970      2.00000
     67     -10.6416      2.00000
     68     -10.6310      2.00000
     69     -10.4437      2.00000
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     71     -10.3552      2.00000
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     73     -10.2369      2.00000
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     77      -9.9731      2.00000
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     90      -9.2982      2.00000
     91      -9.0916      2.00000
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    114      -7.5422      2.00000
    115      -7.3355      2.00000
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    117      -7.2688      2.00000
    118      -7.2177      2.00000
    119      -7.1344      2.00000
    120      -7.1031      2.00000
    121      -6.8964      2.00000
    122      -6.8789      2.00000
    123      -6.8296      2.00000
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    126      -6.6639      2.00000
    127      -6.4572      2.00000
    128      -6.4396      2.00000
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    130      -6.3394      2.00000
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    134      -5.9982      2.00000
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    140      -5.5407      2.00000
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    144      -5.3452      2.00000
    145      -5.1388      2.00000
    146      -5.0402      2.00000
    147      -4.9826      2.00000
    148      -4.9744      2.00000
    149      -4.9381      2.00000
    150      -4.8970      2.00000
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    158      -3.8611      2.00000
    159      -3.7577      2.00000
    160      -3.7472      2.00000
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    162      -3.2330      0.00000
    163      -2.9272      0.00000
    164      -2.7882      0.00000
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    166      -2.2808      0.00000
    167      -2.2471      0.00000
    168      -2.2075      0.00000
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    170      -1.8836      0.00000
    171      -1.8394      0.00000
    172      -1.7233      0.00000
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    176      -1.3984      0.00000
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    180      -1.0299      0.00000
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    194      -0.0681      0.00000
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    200       0.4342      0.00000
    201       0.4781      0.00000
    202       0.5133      0.00000
    203       0.6193      0.00000
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    209       1.0440      0.00000
    210       1.0896      0.00000
    211       1.2357      0.00000
    212       1.2733      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
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      2     -24.9106      2.00000
      3     -24.3997      2.00000
      4     -24.2921      2.00000
      5     -23.9481      2.00000
      6     -23.8418      2.00000
      7     -23.5085      2.00000
      8     -23.4024      2.00000
      9     -23.0695      2.00000
     10     -22.9634      2.00000
     11     -22.6305      2.00000
     12     -22.5244      2.00000
     13     -22.1916      2.00000
     14     -22.0855      2.00000
     15     -21.7526      2.00000
     16     -21.6465      2.00000
     17     -21.3135      2.00000
     18     -21.2073      2.00000
     19     -20.8743      2.00000
     20     -20.7682      2.00000
     21     -20.4351      2.00000
     22     -20.3290      2.00000
     23     -19.9960      2.00000
     24     -19.8899      2.00000
     25     -19.5569      2.00000
     26     -19.4508      2.00000
     27     -19.1177      2.00000
     28     -19.0116      2.00000
     29     -18.6807      2.00000
     30     -18.5753      2.00000
     31     -18.2241      2.00000
     32     -18.1348      2.00000
     33     -16.6604      2.00000
     34     -16.6477      2.00000
     35     -15.9631      2.00000
     36     -15.9374      2.00000
     37     -15.4837      2.00000
     38     -15.4566      2.00000
     39     -15.0400      2.00000
     40     -15.0125      2.00000
     41     -14.6007      2.00000
     42     -14.5731      2.00000
     43     -14.1617      2.00000
     44     -14.1341      2.00000
     45     -13.7227      2.00000
     46     -13.6952      2.00000
     47     -13.2837      2.00000
     48     -13.2562      2.00000
     49     -12.8446      2.00000
     50     -12.8171      2.00000
     51     -12.4055      2.00000
     52     -12.3779      2.00000
     53     -11.9663      2.00000
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     60     -11.1182      2.00000
     61     -11.0880      2.00000
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     63     -10.9276      2.00000
     64     -10.8402      2.00000
     65     -10.8076      2.00000
     66     -10.6780      2.00000
     67     -10.6486      2.00000
     68     -10.6209      2.00000
     69     -10.6085      2.00000
     70     -10.4968      2.00000
     71     -10.3807      2.00000
     72     -10.3372      2.00000
     73     -10.2000      2.00000
     74     -10.1698      2.00000
     75     -10.1426      2.00000
     76     -10.1238      2.00000
     77     -10.0525      2.00000
     78     -10.0276      2.00000
     79      -9.9226      2.00000
     80      -9.8852      2.00000
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     83      -9.6363      2.00000
     84      -9.5928      2.00000
     85      -9.5846      2.00000
     86      -9.5845      2.00000
     87      -9.4819      2.00000
     88      -9.4440      2.00000
     89      -9.2609      2.00000
     90      -9.2135      2.00000
     91      -9.1522      2.00000
     92      -9.1453      2.00000
     93      -9.0428      2.00000
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     95      -8.8219      2.00000
     96      -8.7744      2.00000
     97      -8.7131      2.00000
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    160      -3.6722      1.99777
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    162      -3.3448      0.00000
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    206       1.0325      0.00000
    207       1.1321      0.00000
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    209       1.2401      0.00000
    210       1.3208      0.00000
    211       1.4090      0.00000
    212       1.4716      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.0102      2.00000
      2     -24.9210      2.00000
      3     -24.3893      2.00000
      4     -24.3023      2.00000
      5     -23.9379      2.00000
      6     -23.8520      2.00000
      7     -23.4984      2.00000
      8     -23.4125      2.00000
      9     -23.0594      2.00000
     10     -22.9735      2.00000
     11     -22.6204      2.00000
     12     -22.5346      2.00000
     13     -22.1815      2.00000
     14     -22.0956      2.00000
     15     -21.7424      2.00000
     16     -21.6566      2.00000
     17     -21.3033      2.00000
     18     -21.2175      2.00000
     19     -20.8642      2.00000
     20     -20.7783      2.00000
     21     -20.4250      2.00000
     22     -20.3392      2.00000
     23     -19.9859      2.00000
     24     -19.9000      2.00000
     25     -19.5467      2.00000
     26     -19.4609      2.00000
     27     -19.1076      2.00000
     28     -19.0217      2.00000
     29     -18.6707      2.00000
     30     -18.5854      2.00000
     31     -18.2158      2.00000
     32     -18.1436      2.00000
     33     -16.6640      2.00000
     34     -16.6532      2.00000
     35     -15.9626      2.00000
     36     -15.9426      2.00000
     37     -15.4819      2.00000
     38     -15.4600      2.00000
     39     -15.0377      2.00000
     40     -15.0153      2.00000
     41     -14.5984      2.00000
     42     -14.5758      2.00000
     43     -14.1594      2.00000
     44     -14.1368      2.00000
     45     -13.7204      2.00000
     46     -13.6979      2.00000
     47     -13.2814      2.00000
     48     -13.2589      2.00000
     49     -12.8423      2.00000
     50     -12.8198      2.00000
     51     -12.4032      2.00000
     52     -12.3806      2.00000
     53     -11.9640      2.00000
     54     -11.9415      2.00000
     55     -11.6130      2.00000
     56     -11.5249      2.00000
     57     -11.5024      2.00000
     58     -11.4778      2.00000
     59     -11.3241      2.00000
     60     -11.0857      2.00000
     61     -11.0632      2.00000
     62     -11.0158      2.00000
     63     -10.9689      2.00000
     64     -10.8845      2.00000
     65     -10.7992      2.00000
     66     -10.6462      2.00000
     67     -10.6458      2.00000
     68     -10.6388      2.00000
     69     -10.6236      2.00000
     70     -10.4542      2.00000
     71     -10.3601      2.00000
     72     -10.3146      2.00000
     73     -10.2604      2.00000
     74     -10.1961      2.00000
     75     -10.1710      2.00000
     76     -10.1524      2.00000
     77      -9.9955      2.00000
     78      -9.9911      2.00000
     79      -9.9000      2.00000
     80      -9.8588      2.00000
     81      -9.7956      2.00000
     82      -9.7062      2.00000
     83      -9.6272      2.00000
     84      -9.5840      2.00000
     85      -9.5541      2.00000
     86      -9.5326      2.00000
     87      -9.4577      2.00000
     88      -9.4186      2.00000
     89      -9.3536      2.00000
     90      -9.2666      2.00000
     91      -9.1149      2.00000
     92      -9.0923      2.00000
     93      -9.0185      2.00000
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     95      -8.9144      2.00000
     96      -8.8276      2.00000
     97      -8.6759      2.00000
     98      -8.6532      2.00000
     99      -8.5795      2.00000
    100      -8.5405      2.00000
    101      -8.4754      2.00000
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    105      -8.1405      2.00000
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    158      -3.8228      2.00000
    159      -3.7545      2.00000
    160      -3.6408      1.59917
    161      -3.6067      0.11552
    162      -3.2773      0.00000
    163      -3.1562      0.00000
    164      -2.9395      0.00000
    165      -2.7166      0.00000
    166      -2.4722      0.00000
    167      -2.3028      0.00000
    168      -2.2876      0.00000
    169      -2.0763      0.00000
    170      -2.0569      0.00000
    171      -1.8444      0.00000
    172      -1.7341      0.00000
    173      -1.6731      0.00000
    174      -1.6382      0.00000
    175      -1.4564      0.00000
    176      -1.4244      0.00000
    177      -1.3969      0.00000
    178      -1.2709      0.00000
    179      -1.2278      0.00000
    180      -1.1973      0.00000
    181      -0.9600      0.00000
    182      -0.9499      0.00000
    183      -0.9489      0.00000
    184      -0.8139      0.00000
    185      -0.7579      0.00000
    186      -0.5203      0.00000
    187      -0.4990      0.00000
    188      -0.3740      0.00000
    189      -0.3448      0.00000
    190      -0.3189      0.00000
    191      -0.0813      0.00000
    192      -0.0576      0.00000
    193       0.0652      0.00000
    194       0.1201      0.00000
    195       0.1862      0.00000
    196       0.3578      0.00000
    197       0.3715      0.00000
    198       0.3823      0.00000
    199       0.5042      0.00000
    200       0.5592      0.00000
    201       0.5825      0.00000
    202       0.7969      0.00000
    203       0.8208      0.00000
    204       0.9433      0.00000
    205       0.9614      0.00000
    206       0.9984      0.00000
    207       1.0029      0.00000
    208       1.0479      0.00000
    209       1.2327      0.00000
    210       1.2360      0.00000
    211       1.2599      0.00000
    212       1.4375      0.00000

 k-point     6 :       0.4000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -24.9823      2.00000
      2     -24.9482      2.00000
      3     -24.3624      2.00000
      4     -24.3291      2.00000
      5     -23.9114      2.00000
      6     -23.8785      2.00000
      7     -23.4719      2.00000
      8     -23.4391      2.00000
      9     -23.0329      2.00000
     10     -23.0001      2.00000
     11     -22.5939      2.00000
     12     -22.5611      2.00000
     13     -22.1549      2.00000
     14     -22.1222      2.00000
     15     -21.7159      2.00000
     16     -21.6831      2.00000
     17     -21.2768      2.00000
     18     -21.2440      2.00000
     19     -20.8377      2.00000
     20     -20.8049      2.00000
     21     -20.3985      2.00000
     22     -20.3657      2.00000
     23     -19.9594      2.00000
     24     -19.9266      2.00000
     25     -19.5202      2.00000
     26     -19.4874      2.00000
     27     -19.0811      2.00000
     28     -19.0483      2.00000
     29     -18.6444      2.00000
     30     -18.6118      2.00000
     31     -18.1939      2.00000
     32     -18.1663      2.00000
     33     -16.6680      2.00000
     34     -16.6636      2.00000
     35     -15.9599      2.00000
     36     -15.9527      2.00000
     37     -15.4764      2.00000
     38     -15.4680      2.00000
     39     -15.0313      2.00000
     40     -15.0226      2.00000
     41     -14.5918      2.00000
     42     -14.5831      2.00000
     43     -14.1528      2.00000
     44     -14.1441      2.00000
     45     -13.7139      2.00000
     46     -13.7051      2.00000
     47     -13.2749      2.00000
     48     -13.2661      2.00000
     49     -12.8358      2.00000
     50     -12.8270      2.00000
     51     -12.3966      2.00000
     52     -12.3879      2.00000
     53     -11.9575      2.00000
     54     -11.9487      2.00000
     55     -11.5701      2.00000
     56     -11.5354      2.00000
     57     -11.5183      2.00000
     58     -11.5096      2.00000
     59     -11.2956      2.00000
     60     -11.1397      2.00000
     61     -11.0792      2.00000
     62     -11.0704      2.00000
     63     -10.9166      2.00000
     64     -10.8556      2.00000
     65     -10.7801      2.00000
     66     -10.6679      2.00000
     67     -10.6394      2.00000
     68     -10.6306      2.00000
     69     -10.5954      2.00000
     70     -10.4797      2.00000
     71     -10.4140      2.00000
     72     -10.3548      2.00000
     73     -10.1864      2.00000
     74     -10.1765      2.00000
     75     -10.1706      2.00000
     76     -10.0946      2.00000
     77     -10.0425      2.00000
     78      -9.9844      2.00000
     79      -9.9634      2.00000
     80      -9.9037      2.00000
     81      -9.7151      2.00000
     82      -9.6464      2.00000
     83      -9.6065      2.00000
     84      -9.5904      2.00000
     85      -9.5892      2.00000
     86      -9.5341      2.00000
     87      -9.5231      2.00000
     88      -9.4632      2.00000
     89      -9.2749      2.00000
     90      -9.2067      2.00000
     91      -9.1506      2.00000
     92      -9.0943      2.00000
     93      -9.0840      2.00000
     94      -9.0242      2.00000
     95      -8.8358      2.00000
     96      -8.7677      2.00000
     97      -8.7115      2.00000
     98      -8.6552      2.00000
     99      -8.6450      2.00000
    100      -8.5852      2.00000
    101      -8.3969      2.00000
    102      -8.3287      2.00000
    103      -8.2726      2.00000
    104      -8.2163      2.00000
    105      -8.2060      2.00000
    106      -8.1462      2.00000
    107      -7.9579      2.00000
    108      -7.8897      2.00000
    109      -7.8336      2.00000
    110      -7.7773      2.00000
    111      -7.7669      2.00000
    112      -7.7071      2.00000
    113      -7.5188      2.00000
    114      -7.4506      2.00000
    115      -7.3945      2.00000
    116      -7.3382      2.00000
    117      -7.3277      2.00000
    118      -7.2679      2.00000
    119      -7.0797      2.00000
    120      -7.0115      2.00000
    121      -6.9554      2.00000
    122      -6.8991      2.00000
    123      -6.8886      2.00000
    124      -6.8288      2.00000
    125      -6.6406      2.00000
    126      -6.5723      2.00000
    127      -6.5162      2.00000
    128      -6.4599      2.00000
    129      -6.4493      2.00000
    130      -6.3895      2.00000
    131      -6.2014      2.00000
    132      -6.1332      2.00000
    133      -6.0770      2.00000
    134      -6.0207      2.00000
    135      -6.0085      2.00000
    136      -5.9489      2.00000
    137      -5.7618      2.00000
    138      -5.6938      2.00000
    139      -5.6369      2.00000
    140      -5.5812      2.00000
    141      -5.5533      2.00000
    142      -5.4950      2.00000
    143      -5.3198      2.00000
    144      -5.2515      2.00000
    145      -5.1935      2.00000
    146      -5.1397      2.00000
    147      -5.0340      2.00000
    148      -4.9752      2.00000
    149      -4.8659      2.00000
    150      -4.7737      2.00000
    151      -4.7396      2.00000
    152      -4.6762      2.00000
    153      -4.4285      2.00000
    154      -4.2934      2.00000
    155      -4.2754      2.00000
    156      -4.1873      2.00000
    157      -3.9504      2.00000
    158      -3.8828      2.00000
    159      -3.7276      2.00000
    160      -3.6711      1.99717
    161      -3.4348      0.00000
    162      -3.2556      0.00000
    163      -3.0241      0.00000
    164      -2.9779      0.00000
    165      -2.5436      0.00000
    166      -2.3685      0.00000
    167      -2.2214      0.00000
    168      -2.0811      0.00000
    169      -2.0645      0.00000
    170      -1.9533      0.00000
    171      -1.8614      0.00000
    172      -1.6908      0.00000
    173      -1.6313      0.00000
    174      -1.4903      0.00000
    175      -1.4858      0.00000
    176      -1.3897      0.00000
    177      -1.2412      0.00000
    178      -1.1617      0.00000
    179      -1.0456      0.00000
    180      -1.0312      0.00000
    181      -0.9836      0.00000
    182      -0.9379      0.00000
    183      -0.7999      0.00000
    184      -0.6048      0.00000
    185      -0.5872      0.00000
    186      -0.5394      0.00000
    187      -0.4965      0.00000
    188      -0.4416      0.00000
    189      -0.3607      0.00000
    190      -0.2238      0.00000
    191      -0.1656      0.00000
    192      -0.1470      0.00000
    193      -0.0561      0.00000
    194      -0.0218      0.00000
    195       0.0783      0.00000
    196       0.1909      0.00000
    197       0.2734      0.00000
    198       0.2921      0.00000
    199       0.3829      0.00000
    200       0.5174      0.00000
    201       0.5651      0.00000
    202       0.6883      0.00000
    203       0.7125      0.00000
    204       0.7311      0.00000
    205       0.8220      0.00000
    206       0.9173      0.00000
    207       0.9565      0.00000
    208       0.9949      0.00000
    209       1.1516      0.00000
    210       1.1702      0.00000
    211       1.2611      0.00000
    212       1.3926      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.9835      2.00000
      2     -24.9413      2.00000
      3     -24.3637      2.00000
      4     -24.3225      2.00000
      5     -23.9128      2.00000
      6     -23.8722      2.00000
      7     -23.4733      2.00000
      8     -23.4327      2.00000
      9     -23.0343      2.00000
     10     -22.9937      2.00000
     11     -22.5953      2.00000
     12     -22.5548      2.00000
     13     -22.1564      2.00000
     14     -22.1158      2.00000
     15     -21.7174      2.00000
     16     -21.6768      2.00000
     17     -21.2783      2.00000
     18     -21.2377      2.00000
     19     -20.8391      2.00000
     20     -20.7985      2.00000
     21     -20.3999      2.00000
     22     -20.3594      2.00000
     23     -19.9608      2.00000
     24     -19.9202      2.00000
     25     -19.5217      2.00000
     26     -19.4811      2.00000
     27     -19.0825      2.00000
     28     -19.0419      2.00000
     29     -18.6458      2.00000
     30     -18.6055      2.00000
     31     -18.1958      2.00000
     32     -18.1617      2.00000
     33     -16.6462      2.00000
     34     -16.6416      2.00000
     35     -15.9498      2.00000
     36     -15.9393      2.00000
     37     -15.4715      2.00000
     38     -15.4607      2.00000
     39     -15.0280      2.00000
     40     -15.0171      2.00000
     41     -14.5887      2.00000
     42     -14.5778      2.00000
     43     -14.1497      2.00000
     44     -14.1388      2.00000
     45     -13.7108      2.00000
     46     -13.6999      2.00000
     47     -13.2718      2.00000
     48     -13.2609      2.00000
     49     -12.8327      2.00000
     50     -12.8218      2.00000
     51     -12.3935      2.00000
     52     -12.3826      2.00000
     53     -11.9544      2.00000
     54     -11.9435      2.00000
     55     -11.6598      2.00000
     56     -11.5685      2.00000
     57     -11.5152      2.00000
     58     -11.5043      2.00000
     59     -11.1152      2.00000
     60     -11.1057      2.00000
     61     -11.0761      2.00000
     62     -11.0652      2.00000
     63     -11.0084      2.00000
     64     -10.9434      2.00000
     65     -10.8852      2.00000
     66     -10.7883      2.00000
     67     -10.6367      2.00000
     68     -10.6257      2.00000
     69     -10.4789      2.00000
     70     -10.4695      2.00000
     71     -10.4107      2.00000
     72     -10.3314      2.00000
     73     -10.2957      2.00000
     74     -10.2027      2.00000
     75     -10.1884      2.00000
     76     -10.1765      2.00000
     77     -10.0046      2.00000
     78      -9.9947      2.00000
     79      -9.9481      2.00000
     80      -9.8729      2.00000
     81      -9.8159      2.00000
     82      -9.7438      2.00000
     83      -9.6214      2.00000
     84      -9.6013      2.00000
     85      -9.5614      2.00000
     86      -9.5511      2.00000
     87      -9.5062      2.00000
     88      -9.4319      2.00000
     89      -9.3725      2.00000
     90      -9.3026      2.00000
     91      -9.1221      2.00000
     92      -9.1118      2.00000
     93      -9.0670      2.00000
     94      -8.9928      2.00000
     95      -8.9333      2.00000
     96      -8.8634      2.00000
     97      -8.6831      2.00000
     98      -8.6728      2.00000
     99      -8.6280      2.00000
    100      -8.5538      2.00000
    101      -8.4943      2.00000
    102      -8.4245      2.00000
    103      -8.2441      2.00000
    104      -8.2338      2.00000
    105      -8.1889      2.00000
    106      -8.1148      2.00000
    107      -8.0553      2.00000
    108      -7.9855      2.00000
    109      -7.8051      2.00000
    110      -7.7947      2.00000
    111      -7.7499      2.00000
    112      -7.6758      2.00000
    113      -7.6163      2.00000
    114      -7.5464      2.00000
    115      -7.3660      2.00000
    116      -7.3556      2.00000
    117      -7.3107      2.00000
    118      -7.2367      2.00000
    119      -7.1772      2.00000
    120      -7.1073      2.00000
    121      -6.9268      2.00000
    122      -6.9165      2.00000
    123      -6.8716      2.00000
    124      -6.7975      2.00000
    125      -6.7380      2.00000
    126      -6.6682      2.00000
    127      -6.4876      2.00000
    128      -6.4772      2.00000
    129      -6.4324      2.00000
    130      -6.3582      2.00000
    131      -6.2989      2.00000
    132      -6.2289      2.00000
    133      -6.0481      2.00000
    134      -6.0366      2.00000
    135      -5.9918      2.00000
    136      -5.9169      2.00000
    137      -5.8598      2.00000
    138      -5.7883      2.00000
    139      -5.6077      2.00000
    140      -5.5860      2.00000
    141      -5.5399      2.00000
    142      -5.4630      2.00000
    143      -5.4206      2.00000
    144      -5.3400      2.00000
    145      -5.1666      2.00000
    146      -5.1116      2.00000
    147      -5.0404      2.00000
    148      -4.9804      2.00000
    149      -4.9450      2.00000
    150      -4.8632      2.00000
    151      -4.7047      2.00000
    152      -4.6142      2.00000
    153      -4.5232      2.00000
    154      -4.4815      2.00000
    155      -4.1840      2.00000
    156      -4.1183      2.00000
    157      -4.0283      2.00000
    158      -3.8872      2.00000
    159      -3.7545      2.00000
    160      -3.7128      2.00000
    161      -3.4217      0.00000
    162      -3.1626      0.00000
    163      -3.1411      0.00000
    164      -3.1190      0.00000
    165      -2.5271      0.00000
    166      -2.3732      0.00000
    167      -2.3296      0.00000
    168      -2.1352      0.00000
    169      -2.0114      0.00000
    170      -1.9681      0.00000
    171      -1.8003      0.00000
    172      -1.7141      0.00000
    173      -1.5921      0.00000
    174      -1.5375      0.00000
    175      -1.3238      0.00000
    176      -1.2810      0.00000
    177      -1.2642      0.00000
    178      -1.1096      0.00000
    179      -1.0964      0.00000
    180      -1.0558      0.00000
    181      -0.8748      0.00000
    182      -0.8415      0.00000
    183      -0.8331      0.00000
    184      -0.6675      0.00000
    185      -0.6573      0.00000
    186      -0.4351      0.00000
    187      -0.4016      0.00000
    188      -0.3852      0.00000
    189      -0.2553      0.00000
    190      -0.2212      0.00000
    191      -0.2183      0.00000
    192       0.0039      0.00000
    193       0.0252      0.00000
    194       0.0393      0.00000
    195       0.2128      0.00000
    196       0.2207      0.00000
    197       0.2869      0.00000
    198       0.4186      0.00000
    199       0.4430      0.00000
    200       0.4769      0.00000
    201       0.5587      0.00000
    202       0.6519      0.00000
    203       0.6598      0.00000
    204       0.8820      0.00000
    205       0.9158      0.00000
    206       0.9872      0.00000
    207       1.0413      0.00000
    208       1.0910      0.00000
    209       1.0990      0.00000
    210       1.3211      0.00000
    211       1.3506      0.00000
    212       1.3549      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.9790      2.00000
      2     -24.9449      2.00000
      3     -24.3595      2.00000
      4     -24.3262      2.00000
      5     -23.9087      2.00000
      6     -23.8758      2.00000
      7     -23.4692      2.00000
      8     -23.4364      2.00000
      9     -23.0302      2.00000
     10     -22.9974      2.00000
     11     -22.5913      2.00000
     12     -22.5584      2.00000
     13     -22.1523      2.00000
     14     -22.1195      2.00000
     15     -21.7133      2.00000
     16     -21.6805      2.00000
     17     -21.2742      2.00000
     18     -21.2414      2.00000
     19     -20.8350      2.00000
     20     -20.8022      2.00000
     21     -20.3959      2.00000
     22     -20.3630      2.00000
     23     -19.9567      2.00000
     24     -19.9239      2.00000
     25     -19.5176      2.00000
     26     -19.4848      2.00000
     27     -19.0784      2.00000
     28     -19.0456      2.00000
     29     -18.6418      2.00000
     30     -18.6092      2.00000
     31     -18.1927      2.00000
     32     -18.1651      2.00000
     33     -16.6543      2.00000
     34     -16.6503      2.00000
     35     -15.9530      2.00000
     36     -15.9450      2.00000
     37     -15.4722      2.00000
     38     -15.4635      2.00000
     39     -15.0280      2.00000
     40     -15.0191      2.00000
     41     -14.5886      2.00000
     42     -14.5796      2.00000
     43     -14.1496      2.00000
     44     -14.1406      2.00000
     45     -13.7106      2.00000
     46     -13.7017      2.00000
     47     -13.2716      2.00000
     48     -13.2627      2.00000
     49     -12.8325      2.00000
     50     -12.8236      2.00000
     51     -12.3934      2.00000
     52     -12.3844      2.00000
     53     -11.9542      2.00000
     54     -11.9453      2.00000
     55     -11.6225      2.00000
     56     -11.5669      2.00000
     57     -11.5151      2.00000
     58     -11.5062      2.00000
     59     -11.3118      2.00000
     60     -11.1825      2.00000
     61     -11.0759      2.00000
     62     -11.0670      2.00000
     63     -10.9568      2.00000
     64     -10.8755      2.00000
     65     -10.7940      2.00000
     66     -10.6952      2.00000
     67     -10.6453      2.00000
     68     -10.6364      2.00000
     69     -10.6274      2.00000
     70     -10.5217      2.00000
     71     -10.4122      2.00000
     72     -10.3646      2.00000
     73     -10.1858      2.00000
     74     -10.1808      2.00000
     75     -10.1758      2.00000
     76     -10.1558      2.00000
     77     -10.0509      2.00000
     78     -10.0331      2.00000
     79      -9.9528      2.00000
     80      -9.9080      2.00000
     81      -9.7211      2.00000
     82      -9.7070      2.00000
     83      -9.6122      2.00000
     84      -9.5972      2.00000
     85      -9.5952      2.00000
     86      -9.5801      2.00000
     87      -9.5112      2.00000
     88      -9.4662      2.00000
     89      -9.2805      2.00000
     90      -9.2669      2.00000
     91      -9.1573      2.00000
     92      -9.1397      2.00000
     93      -9.0721      2.00000
     94      -9.0270      2.00000
     95      -8.8415      2.00000
     96      -8.8279      2.00000
     97      -8.7183      2.00000
     98      -8.7007      2.00000
     99      -8.6331      2.00000
    100      -8.5880      2.00000
    101      -8.4025      2.00000
    102      -8.3889      2.00000
    103      -8.2793      2.00000
    104      -8.2617      2.00000
    105      -8.1940      2.00000
    106      -8.1490      2.00000
    107      -7.9635      2.00000
    108      -7.9499      2.00000
    109      -7.8403      2.00000
    110      -7.8227      2.00000
    111      -7.7550      2.00000
    112      -7.7099      2.00000
    113      -7.5244      2.00000
    114      -7.5109      2.00000
    115      -7.4012      2.00000
    116      -7.3837      2.00000
    117      -7.3158      2.00000
    118      -7.2708      2.00000
    119      -7.0853      2.00000
    120      -7.0717      2.00000
    121      -6.9620      2.00000
    122      -6.9445      2.00000
    123      -6.8767      2.00000
    124      -6.8317      2.00000
    125      -6.6461      2.00000
    126      -6.6326      2.00000
    127      -6.5229      2.00000
    128      -6.5054      2.00000
    129      -6.4374      2.00000
    130      -6.3924      2.00000
    131      -6.2069      2.00000
    132      -6.1933      2.00000
    133      -6.0835      2.00000
    134      -6.0662      2.00000
    135      -5.9960      2.00000
    136      -5.9517      2.00000
    137      -5.7670      2.00000
    138      -5.7533      2.00000
    139      -5.6421      2.00000
    140      -5.6266      2.00000
    141      -5.5388      2.00000
    142      -5.4981      2.00000
    143      -5.3238      2.00000
    144      -5.3076      2.00000
    145      -5.1937      2.00000
    146      -5.1833      2.00000
    147      -5.0181      2.00000
    148      -4.9815      2.00000
    149      -4.8673      2.00000
    150      -4.8198      2.00000
    151      -4.7397      2.00000
    152      -4.7071      2.00000
    153      -4.4459      2.00000
    154      -4.3143      2.00000
    155      -4.2595      2.00000
    156      -4.1777      2.00000
    157      -3.9583      2.00000
    158      -3.8991      2.00000
    159      -3.7205      2.00000
    160      -3.6565      1.94886
    161      -3.5061      0.00000
    162      -3.3005      0.00000
    163      -3.0774      0.00000
    164      -3.0735      0.00000
    165      -2.5838      0.00000
    166      -2.4409      0.00000
    167      -2.2934      0.00000
    168      -2.1344      0.00000
    169      -2.0871      0.00000
    170      -1.9127      0.00000
    171      -1.8524      0.00000
    172      -1.7062      0.00000
    173      -1.5630      0.00000
    174      -1.5359      0.00000
    175      -1.4393      0.00000
    176      -1.2711      0.00000
    177      -1.2156      0.00000
    178      -1.0945      0.00000
    179      -1.0839      0.00000
    180      -0.9723      0.00000
    181      -0.8858      0.00000
    182      -0.8295      0.00000
    183      -0.6916      0.00000
    184      -0.6530      0.00000
    185      -0.6389      0.00000
    186      -0.5270      0.00000
    187      -0.3899      0.00000
    188      -0.2633      0.00000
    189      -0.2137      0.00000
    190      -0.1997      0.00000
    191      -0.1629      0.00000
    192      -0.0852      0.00000
    193       0.0492      0.00000
    194       0.1593      0.00000
    195       0.2254      0.00000
    196       0.2410      0.00000
    197       0.3532      0.00000
    198       0.4598      0.00000
    199       0.4883      0.00000
    200       0.6399      0.00000
    201       0.6644      0.00000
    202       0.6801      0.00000
    203       0.7136      0.00000
    204       0.7923      0.00000
    205       0.9274      0.00000
    206       1.1024      0.00000
    207       1.1035      0.00000
    208       1.1192      0.00000
    209       1.2154      0.00000
    210       1.2314      0.00000
    211       1.3137      0.00000
    212       1.3665      0.00000

 k-point     9 :       0.4000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -24.9678      2.00000
      2     -24.9548      2.00000
      3     -24.3487      2.00000
      4     -24.3360      2.00000
      5     -23.8982      2.00000
      6     -23.8857      2.00000
      7     -23.4588      2.00000
      8     -23.4462      2.00000
      9     -23.0198      2.00000
     10     -23.0072      2.00000
     11     -22.5808      2.00000
     12     -22.5683      2.00000
     13     -22.1419      2.00000
     14     -22.1293      2.00000
     15     -21.7028      2.00000
     16     -21.6903      2.00000
     17     -21.2637      2.00000
     18     -21.2512      2.00000
     19     -20.8246      2.00000
     20     -20.8120      2.00000
     21     -20.3854      2.00000
     22     -20.3729      2.00000
     23     -19.9463      2.00000
     24     -19.9337      2.00000
     25     -19.5071      2.00000
     26     -19.4946      2.00000
     27     -19.0680      2.00000
     28     -19.0554      2.00000
     29     -18.6314      2.00000
     30     -18.6190      2.00000
     31     -18.1843      2.00000
     32     -18.1738      2.00000
     33     -16.6666      2.00000
     34     -16.6649      2.00000
     35     -15.9576      2.00000
     36     -15.9549      2.00000
     37     -15.4724      2.00000
     38     -15.4691      2.00000
     39     -15.0268      2.00000
     40     -15.0233      2.00000
     41     -14.5872      2.00000
     42     -14.5837      2.00000
     43     -14.1482      2.00000
     44     -14.1447      2.00000
     45     -13.7092      2.00000
     46     -13.7057      2.00000
     47     -13.2702      2.00000
     48     -13.2667      2.00000
     49     -12.8311      2.00000
     50     -12.8277      2.00000
     51     -12.3920      2.00000
     52     -12.3885      2.00000
     53     -11.9528      2.00000
     54     -11.9494      2.00000
     55     -11.5568      2.00000
     56     -11.5478      2.00000
     57     -11.5137      2.00000
     58     -11.5102      2.00000
     59     -11.4297      2.00000
     60     -11.3490      2.00000
     61     -11.0745      2.00000
     62     -11.0711      2.00000
     63     -10.8999      2.00000
     64     -10.8776      2.00000
     65     -10.7293      2.00000
     66     -10.6857      2.00000
     67     -10.6368      2.00000
     68     -10.6347      2.00000
     69     -10.6312      2.00000
     70     -10.5887      2.00000
     71     -10.4048      2.00000
     72     -10.3816      2.00000
     73     -10.2239      2.00000
     74     -10.1869      2.00000
     75     -10.1800      2.00000
     76     -10.1760      2.00000
     77     -10.0077      2.00000
     78      -9.9596      2.00000
     79      -9.9462      2.00000
     80      -9.9147      2.00000
     81      -9.7727      2.00000
     82      -9.7379      2.00000
     83      -9.5948      2.00000
     84      -9.5879      2.00000
     85      -9.5540      2.00000
     86      -9.5110      2.00000
     87      -9.5015      2.00000
     88      -9.4649      2.00000
     89      -9.3324      2.00000
     90      -9.2979      2.00000
     91      -9.1141      2.00000
     92      -9.0715      2.00000
     93      -9.0621      2.00000
     94      -9.0251      2.00000
     95      -8.8933      2.00000
     96      -8.8588      2.00000
     97      -8.6751      2.00000
     98      -8.6325      2.00000
     99      -8.6231      2.00000
    100      -8.5861      2.00000
    101      -8.4543      2.00000
    102      -8.4199      2.00000
    103      -8.2361      2.00000
    104      -8.1935      2.00000
    105      -8.1841      2.00000
    106      -8.1471      2.00000
    107      -8.0153      2.00000
    108      -7.9808      2.00000
    109      -7.7971      2.00000
    110      -7.7545      2.00000
    111      -7.7450      2.00000
    112      -7.7081      2.00000
    113      -7.5762      2.00000
    114      -7.5417      2.00000
    115      -7.3580      2.00000
    116      -7.3154      2.00000
    117      -7.3059      2.00000
    118      -7.2690      2.00000
    119      -7.1370      2.00000
    120      -7.1026      2.00000
    121      -6.9189      2.00000
    122      -6.8762      2.00000
    123      -6.8668      2.00000
    124      -6.8299      2.00000
    125      -6.6979      2.00000
    126      -6.6634      2.00000
    127      -6.4797      2.00000
    128      -6.4370      2.00000
    129      -6.4276      2.00000
    130      -6.3907      2.00000
    131      -6.2587      2.00000
    132      -6.2243      2.00000
    133      -6.0402      2.00000
    134      -5.9972      2.00000
    135      -5.9877      2.00000
    136      -5.9510      2.00000
    137      -5.8189      2.00000
    138      -5.7845      2.00000
    139      -5.5975      2.00000
    140      -5.5511      2.00000
    141      -5.5392      2.00000
    142      -5.5053      2.00000
    143      -5.3716      2.00000
    144      -5.3383      2.00000
    145      -5.1488      2.00000
    146      -5.0962      2.00000
    147      -5.0374      2.00000
    148      -5.0060      2.00000
    149      -4.8635      2.00000
    150      -4.8388      2.00000
    151      -4.7017      2.00000
    152      -4.6501      2.00000
    153      -4.3506      2.00000
    154      -4.3080      2.00000
    155      -4.2513      2.00000
    156      -4.2018      2.00000
    157      -3.9043      2.00000
    158      -3.8962      2.00000
    159      -3.6447      1.73595
    160      -3.6099      0.17939
    161      -3.5909      0.00718
    162      -3.5091      0.00000
    163      -3.0111      0.00000
    164      -2.9976      0.00000
    165      -2.6212      0.00000
    166      -2.5642      0.00000
    167      -2.3240      0.00000
    168      -2.2517      0.00000
    169      -1.9996      0.00000
    170      -1.9532      0.00000
    171      -1.8072      0.00000
    172      -1.7211      0.00000
    173      -1.5484      0.00000
    174      -1.4739      0.00000
    175      -1.4525      0.00000
    176      -1.2720      0.00000
    177      -1.2568      0.00000
    178      -1.2042      0.00000
    179      -1.0436      0.00000
    180      -0.9843      0.00000
    181      -0.8204      0.00000
    182      -0.7644      0.00000
    183      -0.6017      0.00000
    184      -0.5388      0.00000
    185      -0.4325      0.00000
    186      -0.3772      0.00000
    187      -0.3208      0.00000
    188      -0.2857      0.00000
    189      -0.1619      0.00000
    190      -0.1198      0.00000
    191      -0.0965      0.00000
    192       0.0619      0.00000
    193       0.1105      0.00000
    194       0.1196      0.00000
    195       0.2772      0.00000
    196       0.3411      0.00000
    197       0.4723      0.00000
    198       0.5010      0.00000
    199       0.5467      0.00000
    200       0.5586      0.00000
    201       0.5941      0.00000
    202       0.7164      0.00000
    203       0.7802      0.00000
    204       0.9401      0.00000
    205       0.9513      0.00000
    206       0.9977      0.00000
    207       1.0154      0.00000
    208       1.0520      0.00000
    209       1.1555      0.00000
    210       1.2193      0.00000
    211       1.2944      0.00000
    212       1.3741      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
 10.476  13.937   0.000  -0.001   0.003  -0.000   0.008  -0.012
 13.937  18.541   0.000  -0.002   0.003  -0.000   0.011  -0.016
  0.000   0.000  -4.555   0.000  -0.000   8.909  -0.000   0.000
 -0.001  -0.002   0.000  -4.570   0.017  -0.000   8.932  -0.027
  0.003   0.003  -0.000   0.017  -4.571   0.000  -0.027   8.934
 -0.000  -0.000   8.909  -0.000   0.000 -19.573   0.000  -0.000
  0.008   0.011  -0.000   8.932  -0.027   0.000 -19.607   0.041
 -0.012  -0.016   0.000  -0.027   8.934  -0.000   0.041 -19.609
 total augmentation occupancy for first ion, spin component:           1
  8.615  -3.872   0.000  -0.803   0.876   0.000  -0.151   0.162
 -3.872   1.859   0.000   0.490  -0.547   0.000   0.092  -0.098
  0.000   0.000   1.201   0.000   0.000   0.073   0.000   0.000
 -0.803   0.490   0.000   1.733  -0.544   0.000   0.155  -0.087
  0.876  -0.547   0.000  -0.544   1.810   0.000  -0.087   0.164
  0.000   0.000   0.073   0.000   0.000   0.005   0.000   0.000
 -0.151   0.092   0.000   0.155  -0.087   0.000   0.016  -0.013
  0.162  -0.098   0.000  -0.087   0.164   0.000  -0.013   0.018


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


    CHARGE:  cpu time      7.3204: real time      7.3705
    FORLOC:  cpu time      0.6581: real time      0.6616
    FORNL :  cpu time     35.1712: real time     35.4779
    STRESS:  cpu time    185.6233: real time    187.2258
    FORCOR:  cpu time      1.7615: real time      1.7715
    FORHAR:  cpu time      0.9859: real time      0.9913
    MIXING:  cpu time      0.1833: real time      0.1845
    OFIELD:  cpu time      0.0001: real time      0.0001

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -6.37511

 E6    (eV) :    -4.7688
 E8    (eV) :    -1.6064
 % E8        : 25.20
    FORVDW:  cpu time      1.1594: real time      1.1657

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   187.46897   187.46897   187.46897
  Ewald  527967.80243523110.46008************    -0.00000     0.00000 -4864.38012
  Hartree529981.78865528678.32496************     0.00000    -0.00000 -1401.59692
  E(xc)   -1228.07818 -1252.36449 -1230.76169    -0.00000    -0.00000   -23.57573
  Local  ************************************     0.00000     0.00000  5713.81156
  n-local  -535.71532  -443.96929  -526.38323    -0.08350    -0.53815    85.60949
  augment    17.85668    18.61509    17.91917    -0.00000     0.00000     0.84250
  Kinetic  5088.88696  5595.66357  5142.31326    -1.05968     2.22966   486.69514
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -7.59712    -7.97951    -7.31070    -0.00000    -0.00000    -0.51560
  -------------------------------------------------------------------------------------
  Total       2.79581    -0.15583     2.71649     0.00000     0.00000    -3.10968
  in kB       1.84193    -0.10267     1.78967     0.00000     0.00000    -2.04871
  external pressure =        1.18 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     2431.90
      direct lattice vectors                 reciprocal lattice vectors
     5.846349083  0.000000000  0.000000000     0.171046919  0.000000000  0.180734070
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   -92.403545054  0.000000000 87.450814832     0.000000000  0.000000000  0.011434999

  length of vectors
     5.846349083  4.756604528127.224447939     0.248841019  0.210234001  0.011434999


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.354E-13 -.193E+04   -.105E+03 0.501E-14 0.193E+04   0.341E+01 -.215E-17 -.240E+01   -.997E-05 0.387E-14 0.972E-03
   0.972E+02 0.100E-11 -.170E+04   -.102E+03 0.318E-14 0.170E+04   0.469E+01 -.143E-17 -.436E+01   -.107E-04 0.854E-14 0.167E-02
   0.972E+02 0.880E-13 -.145E+04   -.102E+03 0.608E-14 0.146E+04   0.475E+01 -.102E-17 -.444E+01   0.526E-06 0.618E-14 0.192E-02
   0.972E+02 -.399E-13 0.731E+03   -.102E+03 0.480E-14 -.726E+03   0.475E+01 0.106E-17 -.444E+01   0.131E-04 0.570E-14 0.191E-02
   0.972E+02 0.253E-12 -.725E+03   -.102E+03 0.525E-14 0.730E+03   0.475E+01 -.307E-18 -.444E+01   0.556E-05 -.493E-14 0.243E-02
   0.972E+02 0.657E-13 0.488E+03   -.102E+03 0.508E-14 -.483E+03   0.475E+01 -.445E-18 -.444E+01   0.114E-04 0.110E-13 0.185E-02
   0.972E+02 0.426E-12 0.245E+03   -.102E+03 0.497E-14 -.241E+03   0.475E+01 -.595E-19 -.444E+01   0.283E-05 0.387E-14 0.179E-02
   0.972E+02 0.598E-13 0.245E+03   -.102E+03 0.645E-14 -.241E+03   0.475E+01 0.655E-18 -.444E+01   0.283E-05 0.104E-14 0.179E-02
   0.972E+02 0.617E-12 0.283E+01   -.102E+03 0.194E-14 0.190E+01   0.475E+01 0.169E-17 -.444E+01   -.259E-05 -.217E-14 0.187E-02
   0.972E+02 0.134E-11 0.731E+03   -.102E+03 0.324E-14 -.726E+03   0.475E+01 0.107E-17 -.444E+01   0.131E-04 0.133E-13 0.191E-02
   0.972E+02 0.104E-11 -.145E+04   -.102E+03 0.482E-14 0.146E+04   0.475E+01 -.102E-17 -.444E+01   0.526E-06 0.175E-14 0.192E-02
   0.972E+02 -.362E-13 0.283E+01   -.102E+03 0.196E-14 0.190E+01   0.475E+01 -.120E-17 -.444E+01   -.259E-05 -.302E-14 0.187E-02
   0.972E+02 0.297E-12 -.240E+03   -.102E+03 0.409E-14 0.244E+03   0.475E+01 -.225E-18 -.444E+01   -.487E-05 0.106E-13 0.215E-02
   0.972E+02 0.479E-13 -.967E+03   -.102E+03 0.631E-14 0.972E+03   0.475E+01 0.522E-18 -.444E+01   0.116E-04 0.890E-16 0.230E-02
   0.972E+02 0.117E-11 -.121E+04   -.102E+03 0.253E-14 0.121E+04   0.475E+01 0.374E-18 -.444E+01   0.580E-05 -.775E-14 0.216E-02
   0.972E+02 0.348E-13 -.240E+03   -.102E+03 0.478E-14 0.244E+03   0.475E+01 -.437E-18 -.444E+01   -.487E-05 0.124E-13 0.215E-02
   0.972E+02 0.454E-12 -.482E+03   -.102E+03 0.147E-14 0.487E+03   0.475E+01 -.427E-18 -.444E+01   0.197E-05 -.111E-13 0.241E-02
   0.972E+02 -.144E-12 -.482E+03   -.102E+03 0.298E-14 0.487E+03   0.475E+01 0.697E-18 -.444E+01   0.197E-05 -.628E-14 0.241E-02
   0.972E+02 0.868E-12 -.725E+03   -.102E+03 0.223E-14 0.730E+03   0.475E+01 -.477E-18 -.444E+01   0.556E-05 -.994E-14 0.243E-02
   0.972E+02 0.173E-12 -.121E+04   -.102E+03 0.395E-14 0.121E+04   0.475E+01 -.293E-18 -.444E+01   0.580E-05 -.194E-14 0.216E-02
   0.972E+02 0.720E-13 0.973E+03   -.102E+03 0.325E-14 -.968E+03   0.475E+01 -.436E-18 -.444E+01   0.292E-05 0.309E-14 0.181E-02
   0.972E+02 0.598E-12 0.488E+03   -.102E+03 0.160E-14 -.483E+03   0.475E+01 -.557E-18 -.444E+01   0.114E-04 0.160E-13 0.185E-02
   0.972E+02 0.141E-12 0.146E+04   -.102E+03 0.590E-14 -.145E+04   0.476E+01 -.103E-17 -.443E+01   -.155E-04 0.474E-14 0.148E-02
   0.968E+02 0.419E-12 0.170E+04   -.102E+03 0.206E-14 -.169E+04   0.420E+01 -.800E-17 -.436E+01   -.619E-03 0.612E-15 0.831E-03
   0.100E+03 -.369E-12 -.193E+04   -.105E+03 0.506E-14 0.193E+04   0.341E+01 0.323E-17 -.240E+01   -.997E-05 -.920E-15 0.972E-03
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 -----------------------------------------------------------------------------------------------
   0.605E+03 0.245E-10 -.551E+03   -.199E-12 0.840E-14 -.455E-12   -.585E+03 -.487E-16 0.572E+03   -.654E-03 0.635E-13 0.141E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -64.63108      0.00000     66.69991        -1.104853      0.000000      0.804920
    -64.47021      2.37830     63.78117        -0.057673     -0.000000      0.102729
    -64.30933      0.00000     60.86242        -0.007865     -0.000000      0.067377
    -36.55292      0.00000     34.59372        -0.005467      0.000000      0.065757
    -55.05720      0.00000     52.10619        -0.005479     -0.000000      0.065671
    -39.63697      0.00000     37.51247        -0.005441      0.000000      0.065720
    -39.79784      2.37830     40.43121        -0.005507     -0.000000      0.065719
    -42.72101      0.00000     40.43121        -0.005507     -0.000000      0.065719
    -42.88188      2.37830     43.34996        -0.005414     -0.000000      0.065690
    -33.62975      2.37830     34.59372        -0.005467     -0.000000      0.065757
    -61.38616      2.37830     60.86242        -0.007865     -0.000000      0.067377
    -45.80506      0.00000     43.34996        -0.005414     -0.000000      0.065690
    -45.96593      2.37830     46.26870        -0.005494      0.000000      0.065705
    -58.14124      0.00000     55.02493        -0.005440      0.000000      0.065636
    -58.30211      2.37830     57.94368        -0.005520      0.000000      0.065612
    -48.88910      0.00000     46.26870        -0.005494      0.000000      0.065705
    -49.04998      2.37830     49.18745        -0.005390      0.000000      0.065661
    -51.97315      0.00000     49.18745        -0.005390      0.000000      0.065661
    -52.13402      2.37830     52.10619        -0.005479     -0.000000      0.065671
    -61.22529      0.00000     57.94368        -0.005520     -0.000000      0.065612
    -33.46887      0.00000     31.67498        -0.005468     -0.000000      0.065841
    -36.71379      2.37830     37.51247        -0.005441     -0.000000      0.065720
    -27.30078      0.00000     25.83749        -0.033818     -0.000000      0.085219
    -21.29356      2.37830     22.91874        -0.987084     -0.000000      0.945521
    -67.55425      2.37830     66.69991        -1.104853      0.000000      0.804920
    -30.54570      2.37830     31.67498        -0.005468      0.000000      0.065841
    -30.38483      0.00000     28.75623        -0.005854     -0.000000      0.066548
    -55.21807      2.37830     55.02493        -0.005440      0.000000      0.065636
    -24.37761      2.37830     25.83749        -0.033818      0.000000      0.085219
    -27.46165      2.37830     28.75623        -0.005854     -0.000000      0.066548
    -67.39338      0.00000     63.78117        -0.057673     -0.000000      0.102729
    -24.21674      0.00000     22.91874        -0.987084      0.000000      0.945521
    -25.17104      2.37830     26.58839        -0.088247      0.000000     -0.246126
    -25.01016      0.00000     23.66965        -0.118016      0.000000     -0.304184
    -46.59849      0.00000     44.10086        -0.087833      0.000000     -0.247396
    -46.75936      2.37830     47.01960        -0.087790     -0.000000     -0.247403
    -68.34768      2.37830     67.45081         0.288072     -0.000000     -0.450205
    -22.08699      2.37830     23.66965        -0.118016      0.000000     -0.304184
    -49.68253      0.00000     47.01960        -0.087790      0.000000     -0.247403
    -49.84340      2.37830     49.93835        -0.087842      0.000000     -0.247372
    -59.09554      2.37830     58.69458        -0.087784      0.000000     -0.247465
    -58.93467      0.00000     55.77584        -0.087811      0.000000     -0.247409
    -71.27086      0.00000     67.45081         0.288072      0.000000     -0.450205
    -68.18681      0.00000     64.53207        -0.065996      0.000000     -0.261534
    -43.67531      2.37830     44.10086        -0.087833      0.000000     -0.247396
    -65.26364      2.37830     64.53207        -0.065996      0.000000     -0.261534
    -31.33913      2.37830     32.42588        -0.087808      0.000000     -0.247377
    -65.10276      0.00000     61.61333        -0.086328     -0.000000     -0.248022
    -31.17826      0.00000     29.50714        -0.087832      0.000000     -0.247367
    -34.26230      0.00000     32.42588        -0.087808      0.000000     -0.247377
    -34.42317      2.37830     35.34462        -0.087783      0.000000     -0.247399
    -55.85063      0.00000     52.85709        -0.087819      0.000000     -0.247390
    -52.76658      0.00000     49.93835        -0.087842      0.000000     -0.247372
    -37.34635      0.00000     35.34462        -0.087783      0.000000     -0.247399
    -37.50722      2.37830     38.26337        -0.087823      0.000000     -0.247397
    -28.25508      2.37830     29.50714        -0.087832      0.000000     -0.247367
    -56.01150      2.37830     55.77584        -0.087811      0.000000     -0.247409
    -28.09421      0.00000     26.58839        -0.088247      0.000000     -0.246126
    -40.43039      0.00000     38.26337        -0.087823      0.000000     -0.247397
    -40.59127      2.37830     41.18211        -0.087766      0.000000     -0.247427
    -62.17959      2.37830     61.61333        -0.086328     -0.000000     -0.248022
    -62.01872      0.00000     58.69458        -0.087784      0.000000     -0.247465
    -43.51444      0.00000     41.18211        -0.087766      0.000000     -0.247427
    -52.92745      2.37830     52.85709        -0.087819     -0.000000     -0.247390
    -63.46688      0.00000     60.06512         0.094966     -0.000000      0.180372
    -57.45966      2.37830     57.14638         0.093199     -0.000000      0.181573
    -60.54370      2.37830     60.06512         0.094966      0.000000      0.180372
    -66.55092      0.00000     62.98387         0.130100     -0.000000      0.156005
    -63.62775      2.37830     62.98387         0.130100      0.000000      0.156005
    -60.38283      0.00000     57.14638         0.093199     -0.000000      0.181573
    -54.37561      2.37830     54.22763         0.093390     -0.000000      0.181546
    -42.03943      2.37830     42.55266         0.093252     -0.000000      0.181717
    -51.29157      2.37830     51.30889         0.093161      0.000000      0.181688
    -23.37428      0.00000     22.12144         1.134155     -0.000000     -0.711138
    -20.45111      2.37830     22.12144         1.134155     -0.000000     -0.711138
    -26.45833      0.00000     25.04019         0.119460     -0.000000      0.171017
    -23.53515      2.37830     25.04019         0.119460     -0.000000      0.171017
    -29.54237      0.00000     27.95893         0.093940     -0.000000      0.182112
    -26.61920      2.37830     27.95893         0.093940     -0.000000      0.182112
    -32.62642      0.00000     30.87768         0.093149      0.000000      0.181945
    -29.70324      2.37830     30.87768         0.093149     -0.000000      0.181945
    -35.71046      0.00000     33.79642         0.093366      0.000000      0.181729
    -32.78729      2.37830     33.79642         0.093366      0.000000      0.181729
    -38.79451      0.00000     36.71517         0.093176     -0.000000      0.181766
    -35.87134      2.37830     36.71517         0.093176     -0.000000      0.181766
    -41.87856      0.00000     39.63391         0.093314      0.000000      0.181709
    -38.95538      2.37830     39.63391         0.093314      0.000000      0.181709
    -44.96260      0.00000     42.55266         0.093252      0.000000      0.181717
    -69.63497      0.00000     65.90261         0.782995      0.000000     -0.293260
    -48.04665      0.00000     45.47140         0.093232      0.000000      0.181720
    -45.12347      2.37830     45.47140         0.093232     -0.000000      0.181720
    -51.13069      0.00000     48.39014         0.093322     -0.000000      0.181644
    -48.20752      2.37830     48.39014         0.093322     -0.000000      0.181644
    -54.21474      0.00000     51.30889         0.093161      0.000000      0.181688
    -57.29879      0.00000     54.22763         0.093390      0.000000      0.181546
    -66.71180      2.37830     65.90261         0.782995      0.000000     -0.293260
 -----------------------------------------------------------------------------------
    total drift:                               19.788578      0.000000     20.909024


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -642.56941396 eV

  energy  without entropy=     -642.56522040  energy(sigma->0) =     -642.56731718
 


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


    POTLOK:  cpu time      1.3810: real time      1.3892


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


 writing wavefunctions
     LOOP+:  cpu time   6799.5793: real time   6856.3382
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   687169. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     121890. kBytes
   fftplans  :      89950. kBytes
   grid      :     158965. kBytes
   one-center:         73. kBytes
   wavefun   :     286291. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     6909.908
                            User time (sec):     6774.064
                          System time (sec):      135.844
                         Elapsed time (sec):     6967.929
  
                   Maximum memory used (kb):     1241420.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      1422155
                          Major page faults:          106
                 Voluntary context switches:         1409
