 vasp.6.3.0 20Jan22 (build Apr 09 2022 21:51:27) complex                        
  
 executed on             LinuxIFC date 2023.01.29  00:34:00
 running on  256 total cores
 distrk:  each k-point on  256 cores,    1 groups
 distr:  one band on NCORE=  16 cores,   16 groups


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


 INCAR:
   SYSTEM = qvasp
   PREC = Normal
   ENCUT = 450 eV
   NELMIN = 5
   LREAL = F
   EDIFF = 1E-5
   SIGMA = 0.2
   NPAR = 16
   ISPIN = 1
   NELM = 100
   ICHARG = 2
   NSW = 0
   IBRION = -1
   NBANDS = 960
   AMIX = 0.1
   BMIX = 0.0001
   ISMEAR = 0
   LCHARG = T
   LWAVE = F

 POTCAR:    PAW_PBE Ce 23Dec2003                  
 POTCAR:    PAW_PBE S 06Sep2000                   
 POTCAR:    PAW_PBE Ce 23Dec2003                  
   VRHFIN =Ce : [core= Kr 4d10]                                                                     
   LEXCH  = PE                                                                                      
   EATOM  =  1063.0861 eV,   78.1346 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Ce 23Dec2003                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.800    partial core radius                                                         
   POMASS =  140.115; ZVAL   =   12.000    mass and valenz                                          
   RCORE  =    2.700    outmost cutoff radius                                                       
   RWIGS  =    2.500; RWIGS  =    1.323    wigner-seitz radius (au A)                               
   ENMAX  =  273.042; ENMIN  =  204.781 eV                                                          
   RCLOC  =    1.810    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  580.196                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    2.749    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.810    radius for radial grids                                                     
   RDEPT  =    2.162    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
   14 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50    -40258.9816   2.0000                                                             
     2  0  0.50     -6445.4884   2.0000                                                             
     2  1  1.50     -5771.7470   6.0000                                                             
     3  0  0.50     -1387.9739   2.0000                                                             
     3  1  1.50     -1173.8158   6.0000                                                             
     3  2  2.50      -869.9108  10.0000                                                             
     4  0  0.50      -280.8706   2.0000                                                             
     4  1  1.50      -210.9815   6.0000                                                             
     4  2  2.50      -110.4558  10.0000                                                             
     5  0  0.50       -40.5819   2.0000                                                             
     6  0  0.50        -3.7444   2.0000                                                             
     5  1  1.50       -23.2188   6.0000                                                             
     5  2  2.50        -3.0598   1.0000                                                             
     4  3  2.50        -5.3970   1.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -40.5819164     23  1.500                                                                 
     0     -3.7443793     23  2.300                                                                 
     1    -23.2188445     23  2.000                                                                 
     1     40.8174780     23  2.300                                                                 
     2     -3.0597556     23  2.500                                                                 
     2     13.6058260     23  2.500                                                                 
     3     -5.3970469     23  2.700                                                                 
     3     -5.8505052     23  2.700                                                                 
  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
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           3  read in
    real space projection operators read in
  non local Contribution for L=           3  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           8
   number of lm-projection operators is LMMAX =          32
 
 POTCAR:    PAW_PBE S 06Sep2000                   
   VRHFIN =S : s2p4                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =   276.8230 eV,   20.3459 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE S 06Sep2000                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.500    partial core radius                                                         
   POMASS =   32.066; ZVAL   =    6.000    mass and valenz                                          
   RCORE  =    1.900    outmost cutoff radius                                                       
   RWIGS  =    2.200; RWIGS  =    1.164    wigner-seitz radius (au A)                               
   ENMAX  =  258.689; ENMIN  =  194.016 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  335.092                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.942    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.954    radius for radial grids                                                     
   RDEPT  =    1.744    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    6 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -2405.8406   2.0000                                                             
     2  0  0.50      -211.7007   2.0000                                                             
     2  1  1.50      -156.4958   6.0000                                                             
     3  0  0.50       -17.2562   2.0000                                                             
     3  1  0.50        -7.0085   4.0000                                                             
     3  2  1.50        -6.8029   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -17.2561641     23  1.900                                                                 
     0    -15.8743224     23  1.900                                                                 
     1     -7.0085400     23  1.900                                                                 
     1     -2.7779785     23  1.900                                                                 
     2     -6.8029130     23  1.900                                                                 
  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 Ce 23Dec2003                  :
 energy of atom  1       EATOM=-1063.0861
 kinetic energy error for atom=    0.0271 (will be added to EATOM!!)
  PAW_PBE S 06Sep2000                   :
 energy of atom  2       EATOM= -276.8230
 kinetic energy error for atom=    0.0033 (will be added to EATOM!!)
 
 
 POSCAR: Layer\(9)
  positions in direct lattice
  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

 VTST: version 4.2, (08/11/21)

 CHAIN: initializing optimizer
 
 OPT: Using VASP Dynamics algorithm
 CHAIN: Read ICHAIN            0
 
 POSCAR: Layer\(9)
  positions in direct lattice
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.084  0.292  0.060-  49 2.65  48 2.72  37 2.95
   2  0.069  0.307  0.228-  38 2.65  83 2.71  49 2.87  48 2.89
   3  0.247  0.221  0.133-  46 2.63  47 2.69  50 2.90  39 2.91  49 2.98
   4  0.251  0.708  0.060-  52 2.69  40 2.77  45 2.79
   5  0.242  0.705  0.233-  41 2.73  44 2.80  52 2.84  45 2.88
   6  0.081  0.789  0.144-  43 2.59  44 2.67  53 2.78  42 2.92  88 2.96
   7  0.043  0.042  0.060-  42 2.71  48 2.80  75 2.88  53 2.92
   8  0.044  0.038  0.223-  42 2.77  54 2.80  48 2.90
   9  0.296  0.466  0.138-  55 2.73  41 2.79  40 2.83  46 2.88  47 2.89  56 2.93
  10  0.209  0.958  0.060-  39 2.69  45 2.80  42 2.88
  11  0.209  0.970  0.220-  39 2.81  45 2.87  42 2.94
  12  0.128  0.539  0.139-  38 2.72  40 2.73  37 2.81  43 2.82  41 2.94  44 2.95  49 2.97
  13  0.417  0.292  0.060-  67 2.65  66 2.69  55 2.96
  14  0.413  0.295  0.227-  67 2.81  56 2.82  47 2.83  66 2.87
  15  0.576  0.219  0.135-  65 2.68  64 2.70  68 2.83  57 2.88  67 2.92
  16  0.584  0.708  0.060-  70 2.71  58 2.77  63 2.85
  17  0.585  0.711  0.235-  59 2.70  70 2.76  63 2.90  62 2.95
  18  0.412  0.793  0.144-  61 2.63  71 2.71  62 2.78  60 2.90  72 2.95
  19  0.376  0.042  0.060-  60 2.69  66 2.76  39 2.84  71 2.91
  20  0.375  0.042  0.222-  66 2.85  60 2.88
  21  0.629  0.467  0.138-  73 2.73  59 2.76  58 2.81  74 2.82  65 2.83  64 2.87
  22  0.543  0.958  0.060-  57 2.70  60 2.81  63 2.85
  23  0.539  0.978  0.225-  69 2.76  57 2.85  90 2.95  60 2.96
  24  0.462  0.540  0.138-  58 2.70  56 2.76  61 2.79  55 2.80  59 2.88  67 2.96
  25  0.751  0.292  0.060-  85 2.66  84 2.74  73 2.97  86 2.98
  26  0.729  0.304  0.238-  65 2.68  74 2.68  85 2.97  84 2.98
  27  0.910  0.222  0.134-  82 2.65  83 2.68  86 2.84  75 2.90  85 2.94
  28  0.917  0.708  0.060-  88 2.68  81 2.76  76 2.76
  29  0.906  0.707  0.229-  77 2.65  80 2.67  88 2.78  81 2.82
  30  0.746  0.792  0.146-  79 2.64  80 2.67  89 2.75  78 2.88  70 2.91
  31  0.709  0.042  0.060-  78 2.69  84 2.82  57 2.88  89 2.91
  32  0.711  0.041  0.223-  78 2.84  90 2.85  84 2.85  87 2.88
  33  0.962  0.468  0.138-  37 2.75  76 2.79  77 2.80  38 2.80  82 2.87  83 2.93
  34  0.876  0.958  0.060-  75 2.72  81 2.75  78 2.84
  35  0.876  0.969  0.217-  87 2.64  75 2.74  54 2.75  81 2.83  78 2.91
  36  0.793  0.539  0.139-  74 2.71  76 2.76  73 2.77  79 2.82  77 2.83
  37  0.048  0.477  0.059-  33 2.75  12 2.81   1 2.95
  38  0.051  0.477  0.216-   2 2.65  12 2.72  33 2.80
  39  0.280  0.038  0.134-  10 2.69  11 2.81  19 2.84   3 2.91
  40  0.215  0.535  0.061-  12 2.73   4 2.77   9 2.83
  41  0.222  0.530  0.221-   5 2.73   9 2.79  12 2.94
  42  0.115  0.972  0.138-   7 2.71   8 2.77  10 2.88   6 2.92  11 2.94
  43  0.122  0.686  0.065-   6 2.59  12 2.82
  44  0.126  0.683  0.224-   6 2.67   5 2.80  12 2.95
  45  0.207  0.824  0.142-   4 2.79  10 2.80  11 2.87   5 2.88
  46  0.289  0.326  0.055-   3 2.63   9 2.88
  47  0.296  0.319  0.216-   3 2.69  14 2.83   9 2.89
  48  0.039  0.180  0.140-   1 2.72   7 2.80   2 2.89   8 2.90
  49  0.153  0.349  0.143-   1 2.65   2 2.87  12 2.97   3 2.98
  50  0.169  0.150  0.049-   3 2.90
  51  0.160  0.150  0.219-
  52  0.320  0.658  0.146-   4 2.69   5 2.84
  53  0.002  0.862  0.071-   6 2.78   7 2.92
  54  0.976  0.894  0.250-  35 2.75   8 2.80
  55  0.381  0.477  0.059-   9 2.73  24 2.80  13 2.96
  56  0.389  0.475  0.221-  24 2.76  14 2.82   9 2.93
  57  0.612  0.040  0.135-  22 2.70  23 2.85  15 2.88  31 2.88
  58  0.548  0.536  0.061-  24 2.70  16 2.77  21 2.81
  59  0.556  0.543  0.216-  17 2.70  21 2.76  24 2.88
  60  0.450  0.972  0.135-  19 2.69  22 2.81  20 2.88  18 2.90  23 2.96
  61  0.455  0.686  0.066-  18 2.63  24 2.79
  62  0.462  0.687  0.228-  18 2.78  17 2.95
  63  0.539  0.823  0.145-  16 2.85  22 2.85  17 2.90
  64  0.622  0.327  0.055-  15 2.70  21 2.87
  65  0.619  0.325  0.216-  26 2.68  15 2.68  21 2.83
  66  0.373  0.179  0.138-  13 2.69  19 2.76  20 2.85  14 2.87
  67  0.488  0.351  0.140-  13 2.65  14 2.81  15 2.92  24 2.96
  68  0.502  0.150  0.049-  15 2.83
  69  0.494  0.144  0.221-  23 2.76
  70  0.656  0.663  0.146-  16 2.71  17 2.76  30 2.91
  71  0.335  0.863  0.071-  18 2.71  19 2.91
  72  0.331  0.853  0.232-  18 2.95
  73  0.715  0.478  0.060-  21 2.73  36 2.77  25 2.97
  74  0.718  0.476  0.218-  26 2.68  36 2.71  21 2.82
  75  0.946  0.041  0.136-  34 2.72  35 2.74   7 2.88  27 2.90
  76  0.881  0.536  0.062-  36 2.76  28 2.76  33 2.79
  77  0.885  0.538  0.217-  29 2.65  33 2.80  36 2.83
  78  0.782  0.971  0.136-  31 2.69  34 2.84  32 2.84  30 2.88  35 2.91
  79  0.788  0.687  0.066-  30 2.64  36 2.82
  80  0.794  0.707  0.235-  29 2.67  30 2.67
  81  0.874  0.824  0.140-  34 2.75  28 2.76  29 2.82  35 2.83
  82  0.955  0.327  0.056-  27 2.65  33 2.87
  83  0.956  0.320  0.218-  27 2.68   2 2.71  33 2.93
  84  0.705  0.180  0.141-  25 2.74  31 2.82  32 2.85  26 2.98
  85  0.815  0.343  0.148-  25 2.66  27 2.94  26 2.97
  86  0.836  0.151  0.050-  27 2.84  25 2.98
  87  0.821  0.114  0.239-  35 2.64  32 2.88
  88  0.987  0.663  0.147-  28 2.68  29 2.78   6 2.96
  89  0.668  0.863  0.072-  30 2.75  31 2.91
  90  0.647  0.885  0.237-  32 2.85  23 2.95
 
  Warning from LATTYP: Monoclinic adjustment (A1->A3, A2->A1, A3->A2)!
  LATTYP: Found a simple monoclinic cell.
 ALAT       =    15.3045399365
 B/A-ratio  =     1.5028220447
 C/A-ratio  =     1.5577481661
 COS(beta)  =    -0.0016742814
  
  Lattice vectors:
  
 A1 = (  -0.0256241060,  15.3045184855,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,  23.0000000000)
 A3 = (  23.8406190185,   0.0000000000,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The constrained configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :    8391.9915

  direct lattice vectors                    reciprocal lattice vectors
    23.840619019  0.000000000  0.000000000     0.041945220  0.000070228  0.000000000
    -0.025624106 15.304518486  0.000000000     0.000000000  0.065340180  0.000000000
     0.000000000  0.000000000 23.000000000     0.000000000  0.000000000  0.043478261

  length of vectors
    23.840619019 15.304539937 23.000000000     0.041945278  0.065340180  0.043478261

  position of ions in fractional coordinates (direct lattice)
     0.084080003  0.292299986  0.060320001
     0.068923856  0.306909231  0.227686939
     0.246740944  0.220561001  0.133377684
     0.250750005  0.707700014  0.060320001
     0.241690385  0.705185875  0.233110436
     0.081062908  0.788564198  0.144281840
     0.042509999  0.041529998  0.060320001
     0.043538230  0.038042822  0.222500938
     0.295826464  0.466319492  0.138084639
     0.209179997  0.958469987  0.060320001
     0.209255996  0.970097097  0.220499466
     0.128098011  0.538716583  0.138595702
     0.417420000  0.292299986  0.060320001
     0.412977939  0.294751481  0.226991274
     0.575832125  0.218977243  0.134687840
     0.584079981  0.707700014  0.060320001
     0.585104082  0.711113479  0.235162321
     0.412094793  0.792627386  0.144172627
     0.375840008  0.041529998  0.060320001
     0.374766006  0.042297520  0.221748893
     0.628501436  0.466791425  0.137762873
     0.542509973  0.958469987  0.060320001
     0.539212834  0.978133762  0.224613169
     0.461975826  0.539760743  0.137780421
     0.750750005  0.292299986  0.060320001
     0.728720473  0.304046406  0.237782988
     0.910128180  0.221787261  0.134201125
     0.917420030  0.707700014  0.060320001
     0.905885433  0.707421639  0.228681475
     0.746168726  0.791605068  0.146261949
     0.709179997  0.041529998  0.060320001
     0.710503375  0.041295798  0.222730031
     0.961761318  0.468190910  0.137543465
     0.875840008  0.958469987  0.060320001
     0.875705364  0.968564097  0.216623304
     0.793028068  0.538684432  0.139363753
     0.048140001  0.476669997  0.058780000
     0.051389915  0.477127084  0.216217231
     0.280448117  0.037734197  0.134344150
     0.214760005  0.535220027  0.060849998
     0.221529116  0.530203323  0.221492164
     0.114794920  0.971732324  0.138156988
     0.121710002  0.685970008  0.065339997
     0.125531824  0.682822346  0.224045489
     0.207481142  0.823672716  0.142477454
     0.288659990  0.326139987  0.054550000
     0.295816518  0.318541105  0.216001846
     0.039008645  0.180423315  0.139707460
     0.153073591  0.348862025  0.142779635
     0.168980002  0.149619997  0.048920002
     0.160408027  0.149836733  0.218708086
     0.320321538  0.657953790  0.146095312
     0.001750000  0.862129986  0.070560001
     0.975720007  0.894104832  0.249912518
     0.381469995  0.477180004  0.059340000
     0.389316714  0.474979036  0.220670634
     0.612319316  0.039768831  0.135353795
     0.548089981  0.535730004  0.061409999
     0.556230129  0.543005335  0.216252604
     0.449706783  0.972153876  0.135350122
     0.455040008  0.686489999  0.065899998
     0.462409514  0.687483793  0.227545110
     0.539080471  0.822903174  0.145410576
     0.621999979  0.326660007  0.055100001
     0.619166660  0.324870811  0.216075285
     0.373306429  0.179218168  0.137519454
     0.487915500  0.351013978  0.140388237
     0.502309978  0.150130004  0.049479999
     0.494135316  0.143893697  0.221462299
     0.656392590  0.662686765  0.146089194
     0.335079998  0.862640023  0.071120001
     0.330991217  0.853184018  0.232305341
     0.714800000  0.477699995  0.059900001
     0.717972596  0.476012503  0.217700263
     0.946068253  0.040910608  0.135712630
     0.881420016  0.536249995  0.061969999
     0.885162300  0.538423702  0.217074962
     0.782074534  0.970665400  0.135770480
     0.788380027  0.686999977  0.066450000
     0.794138887  0.706855886  0.234913031
     0.874006729  0.824052811  0.139928961
     0.955330014  0.327170014  0.055659998
     0.955844279  0.320208902  0.217931189
     0.705497632  0.180360530  0.140541102
     0.815445969  0.342560712  0.148494122
     0.835640013  0.150649995  0.050039999
     0.820689753  0.114479139  0.238761072
     0.986773502  0.662692240  0.147003839
     0.668410003  0.863160014  0.071670003
     0.646999689  0.885170783  0.237136955

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13
                14          14
                15          15
                16          16
                17          17
                18          18
                19          19
                20          20
                21          21
                22          22
                23          23
                24          24
                25          25
                26          26
                27          27
                28          28
                29          29
                30          30
                31          31
                32          32
                33          33
                34          34
                35          35
                36          36
                37          37
                38          38
                39          39
                40          40
                41          41
                42          42
                43          43
                44          44
                45          45
                46          46
                47          47
                48          48
                49          49
                50          50
                51          51
                52          52
                53          53
                54          54
                55          55
                56          56
                57          57
                58          58
                59          59
                60          60
                61          61
                62          62
                63          63
                64          64
                65          65
                66          66
                67          67
                68          68
                69          69
                70          70
                71          71
                72          72
                73          73
                74          74
                75          75
                76          76
                77          77
                78          78
                79          79
                80          80
                81          81
                82          82
                83          83
                84          84
                85          85
                86          86
                87          87
                88          88
                89          89
                90          90

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

 
 
 KPOINTS: Auto                                    

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    2    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.041945220  0.000070228  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.032670090  0.000000000     0.000000000  0.500000000  0.000000000
     0.000000000  0.000000000  0.043478261     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.041945278  0.032670090  0.043478261

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      2 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.500000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.032670  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      2   k-points in BZ     NKDIM =      2   number of bands    NBANDS=    960
   number of dos      NEDOS =    301   number of ions     NIONS =     90
   non local maximal  LDIM  =      8   non local SUM 2l+1 LMDIM =     32
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   7796
   dimension x,y,z NGX =   126 NGY =   80 NGZ =  120
   dimension x,y,z NGXF=   252 NGYF=  160 NGZF=  240
   support grid    NGXF=   252 NGYF=  160 NGZF=  240
   ions per type =              36  54
   NGX,Y,Z   is equivalent  to a cutoff of   8.79,  8.69,  8.67 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  17.57, 17.38, 17.35 a.u.

 SYSTEM =  qvasp                                   
 POSCAR =  Layer\(9)                               

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    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  =  450.0 eV  33.07 Ry    5.75 a.u.  41.24 26.47 39.78*2*pi/ulx,y,z
   ENINI  =  450.0     initial cutoff
   ENAUG  =  580.2 eV  augmentation charge cutoff
   NELM   =    100;   NELMIN=  5; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-04   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
 Ionic relaxation
   EDIFFG = 0.1E-03   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=  -0.130E-25a.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 = 140.12 32.07
  Ionic Valenz
   ZVAL   =  12.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =     756.0000    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
   ISMEAR =     0;   SIGMA  =   0.20  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     =   0.10;   BMIX     =  0.00
     AMIX_MAG =   0.40;   BMIX_MAG =  0.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.26E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      93.24       629.24
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.733883  1.386839  7.327892  0.538585
  Thomas-Fermi vector in A             =   1.826701
 
 Write flags
   LWAVE        =      F    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 =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    --    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



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


 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 =  0.1000 and BMIX =      0.0001
 Hartree-type preconditioning will be used
 using additional bands          582
 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  =   0.20


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


  energy-cutoff  :      450.00
  volume of cell :     8391.99
      direct lattice vectors                 reciprocal lattice vectors
    23.840619019  0.000000000  0.000000000     0.041945220  0.000070228  0.000000000
    -0.025624106 15.304518486  0.000000000     0.000000000  0.065340180  0.000000000
     0.000000000  0.000000000 23.000000000     0.000000000  0.000000000  0.043478261

  length of vectors
    23.840619019 15.304539937 23.000000000     0.041945278  0.065340180  0.043478261


 
 k-points in units of 2pi/SCALE and weight: Auto                                    
   0.00000000  0.00000000  0.00000000       0.500
   0.00000000  0.03267009  0.00000000       0.500
 
 k-points in reciprocal lattice and weights: Auto                                    
   0.00000000  0.00000000  0.00000000       0.500
   0.00000000  0.50000000  0.00000000       0.500
 
 position of ions in fractional coordinates (direct lattice) 
   0.08408000  0.29229999  0.06032000
   0.06892386  0.30690923  0.22768694
   0.24674094  0.22056100  0.13337768
   0.25075001  0.70770001  0.06032000
   0.24169038  0.70518587  0.23311044
   0.08106291  0.78856420  0.14428184
   0.04251000  0.04153000  0.06032000
   0.04353823  0.03804282  0.22250094
   0.29582646  0.46631949  0.13808464
   0.20918000  0.95846999  0.06032000
   0.20925600  0.97009710  0.22049947
   0.12809801  0.53871658  0.13859570
   0.41742000  0.29229999  0.06032000
   0.41297794  0.29475148  0.22699127
   0.57583212  0.21897724  0.13468784
   0.58407998  0.70770001  0.06032000
   0.58510408  0.71111348  0.23516232
   0.41209479  0.79262739  0.14417263
   0.37584001  0.04153000  0.06032000
   0.37476601  0.04229752  0.22174889
   0.62850144  0.46679142  0.13776287
   0.54250997  0.95846999  0.06032000
   0.53921283  0.97813376  0.22461317
   0.46197583  0.53976074  0.13778042
   0.75075001  0.29229999  0.06032000
   0.72872047  0.30404641  0.23778299
   0.91012818  0.22178726  0.13420113
   0.91742003  0.70770001  0.06032000
   0.90588543  0.70742164  0.22868147
   0.74616873  0.79160507  0.14626195
   0.70918000  0.04153000  0.06032000
   0.71050338  0.04129580  0.22273003
   0.96176132  0.46819091  0.13754346
   0.87584001  0.95846999  0.06032000
   0.87570536  0.96856410  0.21662330
   0.79302807  0.53868443  0.13936375
   0.04814000  0.47667000  0.05878000
   0.05138992  0.47712708  0.21621723
   0.28044812  0.03773420  0.13434415
   0.21476001  0.53522003  0.06085000
   0.22152912  0.53020332  0.22149216
   0.11479492  0.97173232  0.13815699
   0.12171000  0.68597001  0.06534000
   0.12553182  0.68282235  0.22404549
   0.20748114  0.82367272  0.14247745
   0.28865999  0.32613999  0.05455000
   0.29581652  0.31854110  0.21600185
   0.03900864  0.18042331  0.13970746
   0.15307359  0.34886202  0.14277964
   0.16898000  0.14962000  0.04892000
   0.16040803  0.14983673  0.21870809
   0.32032154  0.65795379  0.14609531
   0.00175000  0.86212999  0.07056000
   0.97572001  0.89410483  0.24991252
   0.38147000  0.47718000  0.05934000
   0.38931671  0.47497904  0.22067063
   0.61231932  0.03976883  0.13535379
   0.54808998  0.53573000  0.06141000
   0.55623013  0.54300533  0.21625260
   0.44970678  0.97215388  0.13535012
   0.45504001  0.68649000  0.06590000
   0.46240951  0.68748379  0.22754511
   0.53908047  0.82290317  0.14541058
   0.62199998  0.32666001  0.05510000
   0.61916666  0.32487081  0.21607528
   0.37330643  0.17921817  0.13751945
   0.48791550  0.35101398  0.14038824
   0.50230998  0.15013000  0.04948000
   0.49413532  0.14389370  0.22146230
   0.65639259  0.66268677  0.14608919
   0.33508000  0.86264002  0.07112000
   0.33099122  0.85318402  0.23230534
   0.71480000  0.47770000  0.05990000
   0.71797260  0.47601250  0.21770026
   0.94606825  0.04091061  0.13571263
   0.88142002  0.53624999  0.06197000
   0.88516230  0.53842370  0.21707496
   0.78207453  0.97066540  0.13577048
   0.78838003  0.68699998  0.06645000
   0.79413889  0.70685589  0.23491303
   0.87400673  0.82405281  0.13992896
   0.95533001  0.32717001  0.05566000
   0.95584428  0.32020890  0.21793119
   0.70549763  0.18036053  0.14054110
   0.81544597  0.34256071  0.14849412
   0.83564001  0.15065000  0.05004000
   0.82068975  0.11447914  0.23876107
   0.98677350  0.66269224  0.14700384
   0.66841000  0.86316001  0.07167000
   0.64699969  0.88517078  0.23713696
 
 position of ions in cartesian coordinates  (Angst):
   1.99702939  4.47351054  1.38736002
   1.63532311  4.69709799  5.23679961
   5.87680516  3.37557992  3.06768673
   5.95990116 10.83100795  1.38736002
   5.74397863 10.79253026  5.36154003
   1.91238366 12.06859535  3.31848231
   1.01240052  0.63559662  1.38736002
   1.03700353  0.58222707  5.11752156
   7.04073700  7.13679528  3.17594669
   4.96242068 14.66892163  1.38736002
   4.96393462 14.84686895  5.07148772
   3.04013176  8.24479791  3.18770115
   9.94406126  4.47351054  1.38736002
   9.83809695  4.51102948  5.22079930
  13.72258321  3.35134127  3.09782032
  13.90669412 10.83100795  1.38736002
  13.93102187 10.88324938  5.40873338
   9.80428459 12.13078048  3.31597043
   8.95919427  0.63559662  1.38736002
   8.93356973  0.64734317  5.10022453
  14.97190217  7.14401799  3.16854608
  12.90921364 14.66892163  1.38736002
  12.83010394 14.96986624  5.16610288
  10.99995878  8.26077828  3.16894969
  17.89085492  4.47351054  1.38736002
  17.36535625  4.65328384  5.46900873
  21.69233609  3.39434724  3.08662588
  21.85372724 10.83100795  1.38736002
  21.57874243 10.82674755  5.25967391
  17.76884016 12.11513440  3.36402483
  16.90622595  0.63559662  1.38736002
  16.93778211  0.63201230  5.12279072
  22.91698819  7.16543643  3.16349969
  20.85600802 14.66892163  1.38736002
  20.85253938 14.82340713  4.98233599
  18.89247673  8.24430585  3.20536631
   1.13547318  7.29520478  1.35194000
   1.21294144  7.30220028  4.97299632
   6.68508980  0.57750372  3.08991544
   5.10629692  8.19128480  1.39954995
   5.26780528  8.11450655  5.09431977
   2.71188217 14.87189532  3.17761071
   2.88406442 10.49844067  1.50281993
   2.97525968 10.45026722  5.15304624
   4.92537299 12.60591431  3.27698144
   6.87347580  4.99141546  1.25465000
   7.04428657  4.87511823  4.96804247
   0.92536705  2.76129196  3.21327157
   3.64042988  5.33916530  3.28393161
   4.02475397  2.28986201  1.12516005
   3.82038724  2.29317905  5.03028598
   7.61980426 10.06966594  3.36019217
   0.01962977 13.19448431  1.62288002
  23.23885832 13.68384392  5.74798791
   9.08225351  7.30301019  1.36482000
   9.26938053  7.26932543  5.07542459
  14.59705250  0.60864282  3.11313728
  13.05307682  8.19908975  1.41242998
  13.24695656  8.31043518  4.97380990
  10.69637751 14.87834696  3.11305282
  10.83084478 10.50639888  1.51569995
  11.00651288 10.52160842  5.23353754
  12.83092598 12.59413684  3.34444324
  14.82049416  4.99937412  1.26730002
  14.75299192  4.97199133  4.96973155
   8.89526405  2.74284777  3.16294745
  11.62321313  5.37209992  3.22892946
  11.97153387  2.29766742  1.13803998
  11.77680467  2.20222374  5.09363289
  15.63182490 10.14210185  3.36005146
   7.96641019 13.20229018  1.63576002
   7.86917343 13.05757057  5.34302285
  17.02903384  7.31096840  1.37770002
  17.10471374  7.28514216  5.00710605
  22.55380450  0.62611716  3.12139048
  20.99985787  8.20704796  1.42530998
  21.08902053  8.24031551  4.99272413
  18.62026858 14.85556655  3.12272103
  18.77786411 10.51420385  1.52835000
  18.91465010 10.81808897  5.40299971
  20.81574584 12.61173148  3.21836610
  22.76727546  5.00717953  1.28017995
  22.77971422  4.90064306  5.01241735
  16.81487869  2.76033106  3.23244534
  19.43195887  5.24272675  3.41536482
  19.91831492  2.30562563  1.15091998
  19.56281831  1.75204809  5.49150466
  23.50831023 10.14218564  3.38108830
  15.91319053 13.21024839  1.64841007
  15.40219138 13.54711261  5.45414997
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  181891
 k-point   2 :   0.0000 0.5000 0.0000  plane waves:  181850

 maximum and minimum number of plane-waves per node :     11398    11339

 maximum number of plane-waves:    181891
 maximum index in each direction: 
   IXMAX=   41   IYMAX=   26   IZMAX=   39
   IXMIN=  -41   IYMIN=  -26   IZMIN=  -39


 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    89431. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      28030. kBytes
   fftplans  :       3775. kBytes
   grid      :       5245. kBytes
   one-center:        294. kBytes
   wavefun   :      22087. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0004
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 83   NGY = 53   NGZ = 79
  (NGX  =252   NGY  =160   NGZ  =240)
  gives a total of 347521 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     756.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          325 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.087
 Maximum number of real-space cells 2x 3x 2
 Maximum number of reciprocal cells 3x 2x 3

    FEWALD:  cpu time      0.0106: real time      0.0112


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


    POTLOK:  cpu time      0.4928: real time      0.5043
    SETDIJ:  cpu time      0.0405: real time      0.0440
     EDDAV:  cpu time     24.9112: real time     25.0804
       DOS:  cpu time      0.0107: real time      0.0118
    --------------------------------------------
      LOOP:  cpu time     25.4552: real time     25.6404

 eigenvalue-minimisations  :  3872
 total energy-change (2. order) : 0.7686972E+04  (-0.2278478E+05)
 number of electron     756.0000000 magnetization 
 augmentation part      756.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -157571.10384386
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       816.40209054
  PAW double counting   =     42374.38550249   -41329.26329467
  entropy T*S    EENTRO =        -4.15672045
  eigenvalues    EBANDS =     -2807.10694907
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      7686.97207636 eV

  energy without entropy =     7691.12879681  energy(sigma->0) =     7689.05043658


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




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


     EDDAV:  cpu time     28.3513: real time     28.4563
       DOS:  cpu time      0.0248: real time      0.0248
    --------------------------------------------
      LOOP:  cpu time     28.3761: real time     28.4811

 eigenvalue-minimisations  :  4656
 total energy-change (2. order) :-0.6247478E+04  (-0.5167885E+04)
 number of electron     756.0000000 magnetization 
 augmentation part      756.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -157571.10384386
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       816.40209054
  PAW double counting   =     42374.38550249   -41329.26329467
  entropy T*S    EENTRO =        -5.21623904
  eigenvalues    EBANDS =     -9053.52521335
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1439.49429349 eV

  energy without entropy =     1444.71053254  energy(sigma->0) =     1442.10241301


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




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


     EDDAV:  cpu time     28.1401: real time     28.2378
       DOS:  cpu time      0.0090: real time      0.0090
    --------------------------------------------
      LOOP:  cpu time     28.1491: real time     28.2468

 eigenvalue-minimisations  :  4544
 total energy-change (2. order) :-0.1949958E+04  (-0.1857352E+04)
 number of electron     756.0000000 magnetization 
 augmentation part      756.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -157571.10384386
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       816.40209054
  PAW double counting   =     42374.38550249   -41329.26329467
  entropy T*S    EENTRO =        -5.07185034
  eigenvalues    EBANDS =    -11003.62776233
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -510.46386679 eV

  energy without entropy =     -505.39201645  energy(sigma->0) =     -507.92794162


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




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


     EDDAV:  cpu time     30.7454: real time     30.8079
       DOS:  cpu time      0.0134: real time      0.0134
    --------------------------------------------
      LOOP:  cpu time     30.7588: real time     30.8213

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.1043421E+03  (-0.1028393E+03)
 number of electron     756.0000000 magnetization 
 augmentation part      756.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -157571.10384386
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       816.40209054
  PAW double counting   =     42374.38550249   -41329.26329467
  entropy T*S    EENTRO =        -4.72250858
  eigenvalues    EBANDS =    -11108.31920420
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -614.80596690 eV

  energy without entropy =     -610.08345832  energy(sigma->0) =     -612.44471261


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




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


     EDDAV:  cpu time     37.7276: real time     37.8395
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      0.2369: real time      0.2522
    MIXING:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time     37.9763: real time     38.1035

 eigenvalue-minimisations  :  6464
 total energy-change (2. order) :-0.4815567E+01  (-0.4799984E+01)
 number of electron     755.9999866 magnetization 
 augmentation part      -90.3946460 magnetization 

 Broyden mixing:
  rms(total) = 0.62610E+01    rms(broyden)= 0.62607E+01
  rms(prec ) = 0.65616E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -157571.10384386
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       816.40209054
  PAW double counting   =     42374.38550249   -41329.26329467
  entropy T*S    EENTRO =        -4.70517885
  eigenvalues    EBANDS =    -11113.15210108
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -619.62153405 eV

  energy without entropy =     -614.91635520  energy(sigma->0) =     -617.26894463


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




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


    POTLOK:  cpu time      0.4915: real time      0.5019
    SETDIJ:  cpu time      0.0402: real time      0.0404
     EDDAV:  cpu time     36.0492: real time     36.0843
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      0.2002: real time      0.2002
    MIXING:  cpu time      0.0055: real time      0.0073
    --------------------------------------------
      LOOP:  cpu time     36.7955: real time     36.8430

 eigenvalue-minimisations  :  6048
 total energy-change (2. order) : 0.5692051E+01  (-0.2966790E+01)
 number of electron     755.9999871 magnetization 
 augmentation part      -81.1215379 magnetization 

 Broyden mixing:
  rms(total) = 0.98556E+01    rms(broyden)= 0.98555E+01
  rms(prec ) = 0.11136E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1659
  0.1659

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -158034.96071868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       823.04651775
  PAW double counting   =     43263.81913397   -42222.67009424
  entropy T*S    EENTRO =        -4.29783624
  eigenvalues    EBANDS =    -10646.68177706
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -613.92948311 eV

  energy without entropy =     -609.63164687  energy(sigma->0) =     -611.78056499


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




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


    POTLOK:  cpu time      0.4067: real time      0.4193
    SETDIJ:  cpu time      0.0339: real time      0.0339
     EDDAV:  cpu time     35.4180: real time     35.5629
       DOS:  cpu time      0.0141: real time      0.0141
    CHARGE:  cpu time      0.2371: real time      0.2389
    MIXING:  cpu time      0.0052: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time     36.1150: real time     36.2742

 eigenvalue-minimisations  :  6064
 total energy-change (2. order) : 0.1640116E+01  (-0.5071626E+01)
 number of electron     755.9999924 magnetization 
 augmentation part      -81.6441808 magnetization 

 Broyden mixing:
  rms(total) = 0.10767E+02    rms(broyden)= 0.10767E+02
  rms(prec ) = 0.12245E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1539
  0.2213  0.0866

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -158075.10396949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       824.01595653
  PAW double counting   =     43418.23812128   -42378.59502812
  entropy T*S    EENTRO =        -3.51063376
  eigenvalues    EBANDS =    -10605.14910519
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -612.28936737 eV

  energy without entropy =     -608.77873361  energy(sigma->0) =     -610.53405049


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




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


    POTLOK:  cpu time      0.4024: real time      0.4153
    SETDIJ:  cpu time      0.0346: real time      0.0346
     EDDAV:  cpu time     34.0419: real time     34.1272
       DOS:  cpu time      0.0082: real time      0.0082
    CHARGE:  cpu time      0.2417: real time      0.2418
    MIXING:  cpu time      0.0036: real time      0.0042
    --------------------------------------------
      LOOP:  cpu time     34.7324: real time     34.8312

 eigenvalue-minimisations  :  5792
 total energy-change (2. order) : 0.2407276E+00  (-0.4066647E+01)
 number of electron     755.9999878 magnetization 
 augmentation part      -81.2292545 magnetization 

 Broyden mixing:
  rms(total) = 0.10675E+02    rms(broyden)= 0.10675E+02
  rms(prec ) = 0.12148E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1615
  0.3137  0.0853  0.0853

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -158113.82559140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       824.84514385
  PAW double counting   =     43560.96632309   -42522.59690666
  entropy T*S    EENTRO =        -3.50915467
  eigenvalues    EBANDS =    -10565.74374535
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -612.04863975 eV

  energy without entropy =     -608.53948508  energy(sigma->0) =     -610.29406242


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




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


    POTLOK:  cpu time      0.4095: real time      0.4219
    SETDIJ:  cpu time      0.0346: real time      0.0346
     EDDAV:  cpu time     34.0502: real time     34.1347
       DOS:  cpu time      0.0103: real time      0.0103
    CHARGE:  cpu time      0.2054: real time      0.2056
    MIXING:  cpu time      0.0051: real time      0.0051
    --------------------------------------------
      LOOP:  cpu time     34.7152: real time     34.8122

 eigenvalue-minimisations  :  5808
 total energy-change (2. order) : 0.1960169E+01  (-0.4109814E+01)
 number of electron     755.9999878 magnetization 
 augmentation part      -81.3504473 magnetization 

 Broyden mixing:
  rms(total) = 0.93031E+01    rms(broyden)= 0.93030E+01
  rms(prec ) = 0.10501E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2001
  0.5204  0.1060  0.1060  0.0681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -158160.74429044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       825.80089637
  PAW double counting   =     43731.04337238   -42694.17098290
  entropy T*S    EENTRO =        -4.54405177
  eigenvalues    EBANDS =    -10515.28870603
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -610.08847102 eV

  energy without entropy =     -605.54441925  energy(sigma->0) =     -607.81644514


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




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


    POTLOK:  cpu time      0.4400: real time      0.4520
    SETDIJ:  cpu time      0.0330: real time      0.0330
     EDDAV:  cpu time     34.4657: real time     34.5650
       DOS:  cpu time      0.0074: real time      0.0074
    CHARGE:  cpu time      0.2565: real time      0.2567
    MIXING:  cpu time      0.0050: real time      0.0050
    --------------------------------------------
      LOOP:  cpu time     35.2076: real time     35.3191

 eigenvalue-minimisations  :  5872
 total energy-change (2. order) : 0.6665421E+01  (-0.5871404E+01)
 number of electron     755.9999885 magnetization 
 augmentation part      -81.1600551 magnetization 

 Broyden mixing:
  rms(total) = 0.81914E+01    rms(broyden)= 0.81913E+01
  rms(prec ) = 0.91279E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2250
  0.7075  0.1159  0.1159  0.1116  0.0741

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -158238.94082830
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       827.44665763
  PAW double counting   =     44030.19783668   -42995.93910928
  entropy T*S    EENTRO =        -5.27268380
  eigenvalues    EBANDS =    -10428.73021432
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -603.42305002 eV

  energy without entropy =     -598.15036621  energy(sigma->0) =     -600.78670812


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




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


    POTLOK:  cpu time      0.4673: real time      0.4796
    SETDIJ:  cpu time      0.0555: real time      0.0555
     EDDAV:  cpu time     34.4777: real time     34.5217
       DOS:  cpu time      0.0082: real time      0.0082
    CHARGE:  cpu time      0.2461: real time      0.2461
    MIXING:  cpu time      0.0052: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time     35.2600: real time     35.3163

 eigenvalue-minimisations  :  5824
 total energy-change (2. order) : 0.2764384E+01  (-0.3176700E+01)
 number of electron     755.9999898 magnetization 
 augmentation part      -81.4487507 magnetization 

 Broyden mixing:
  rms(total) = 0.81264E+01    rms(broyden)= 0.81263E+01
  rms(prec ) = 0.91633E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3094
  1.2716  0.1659  0.1659  0.0918  0.0918  0.0694

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -158330.57673252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       829.11499250
  PAW double counting   =     44350.57100782   -43318.94938089
  entropy T*S    EENTRO =        -4.87105294
  eigenvalues    EBANDS =    -10333.76279110
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -600.65866575 eV

  energy without entropy =     -595.78761281  energy(sigma->0) =     -598.22313928


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




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


    POTLOK:  cpu time      0.5074: real time      0.5200
    SETDIJ:  cpu time      0.0338: real time      0.0338
     EDDAV:  cpu time     34.4747: real time     34.5767
       DOS:  cpu time      0.0247: real time      0.0247
    CHARGE:  cpu time      0.2477: real time      0.2477
    MIXING:  cpu time      0.0068: real time      0.0068
    --------------------------------------------
      LOOP:  cpu time     35.2950: real time     35.4097

 eigenvalue-minimisations  :  5808
 total energy-change (2. order) :-0.1045925E+02  (-0.4471594E+01)
 number of electron     755.9999852 magnetization 
 augmentation part      -78.8087502 magnetization 

 Broyden mixing:
  rms(total) = 0.10479E+02    rms(broyden)= 0.10478E+02
  rms(prec ) = 0.12145E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3577
  1.7863  0.1840  0.1840  0.0924  0.0924  0.0918  0.0729

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -158520.50582650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       832.47525101
  PAW double counting   =     45003.14893247   -43976.79689968
  entropy T*S    EENTRO =        -3.52702736
  eigenvalues    EBANDS =    -10153.72763564
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -611.11791431 eV

  energy without entropy =     -607.59088695  energy(sigma->0) =     -609.35440063


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




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


    POTLOK:  cpu time      0.4748: real time      0.4871
    SETDIJ:  cpu time      0.0382: real time      0.0382
     EDDAV:  cpu time     34.5819: real time     34.6641
       DOS:  cpu time      0.0080: real time      0.0080
    CHARGE:  cpu time      0.2443: real time      0.2444
    MIXING:  cpu time      0.0059: real time      0.0059
    --------------------------------------------
      LOOP:  cpu time     35.3532: real time     35.4477

 eigenvalue-minimisations  :  5824
 total energy-change (2. order) :-0.4172101E+01  (-0.9582004E+01)
 number of electron     755.9999879 magnetization 
 augmentation part      -77.4798536 magnetization 

 Broyden mixing:
  rms(total) = 0.12208E+02    rms(broyden)= 0.12208E+02
  rms(prec ) = 0.14223E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3923
  2.3038  0.1974  0.1974  0.0970  0.0970  0.0703  0.0877  0.0877

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -158704.75004177
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       835.61029460
  PAW double counting   =     45634.77506699   -44613.62312276
  entropy T*S    EENTRO =        -2.34045206
  eigenvalues    EBANDS =     -9972.77705193
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -615.29001556 eV

  energy without entropy =     -612.94956350  energy(sigma->0) =     -614.11978953


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




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


    POTLOK:  cpu time      0.4337: real time      0.4465
    SETDIJ:  cpu time      0.0343: real time      0.0343
     EDDAV:  cpu time     34.8151: real time     34.8687
       DOS:  cpu time      0.0142: real time      0.0142
    CHARGE:  cpu time      0.2448: real time      0.2449
    MIXING:  cpu time      0.0063: real time      0.0063
    --------------------------------------------
      LOOP:  cpu time     35.5486: real time     35.6150

 eigenvalue-minimisations  :  5920
 total energy-change (2. order) : 0.9276373E+01  (-0.6399793E+01)
 number of electron     755.9999894 magnetization 
 augmentation part      -79.0529422 magnetization 

 Broyden mixing:
  rms(total) = 0.10320E+02    rms(broyden)= 0.10320E+02
  rms(prec ) = 0.11848E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3895
  2.5566  0.1945  0.1945  0.1514  0.0943  0.0943  0.0663  0.0770  0.0770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -158892.54465135
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       838.79973828
  PAW double counting   =     46296.20222977   -45280.58501042
  entropy T*S    EENTRO =        -3.33617955
  eigenvalues    EBANDS =     -9772.36506025
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -606.01364215 eV

  energy without entropy =     -602.67746261  energy(sigma->0) =     -604.34555238


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




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


    POTLOK:  cpu time      0.3917: real time      0.4034
    SETDIJ:  cpu time      0.0341: real time      0.0341
     EDDAV:  cpu time     34.3624: real time     34.4468
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      0.2246: real time      0.2246
    MIXING:  cpu time      0.0061: real time      0.0061
    --------------------------------------------
      LOOP:  cpu time     35.0276: real time     35.1237

 eigenvalue-minimisations  :  5840
 total energy-change (2. order) : 0.1114001E+02  (-0.2442867E+01)
 number of electron     755.9999873 magnetization 
 augmentation part      -79.5045521 magnetization 

 Broyden mixing:
  rms(total) = 0.10059E+02    rms(broyden)= 0.10059E+02
  rms(prec ) = 0.11468E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3862
  2.8128  0.2010  0.2010  0.1179  0.1179  0.0972  0.0972  0.0698  0.0735  0.0735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -158984.25071400
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       840.42396890
  PAW double counting   =     46673.89253203   -45660.86632774
  entropy T*S    EENTRO =        -3.82255442
  eigenvalues    EBANDS =     -9668.06582513
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -594.87362899 eV

  energy without entropy =     -591.05107456  energy(sigma->0) =     -592.96235178


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




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


    POTLOK:  cpu time      0.4609: real time      0.4741
    SETDIJ:  cpu time      0.0351: real time      0.0356
     EDDAV:  cpu time     35.3653: real time     35.3982
       DOS:  cpu time      0.0091: real time      0.0091
    CHARGE:  cpu time      0.2300: real time      0.2300
    MIXING:  cpu time      0.0061: real time      0.0061
    --------------------------------------------
      LOOP:  cpu time     36.1065: real time     36.1531

 eigenvalue-minimisations  :  6032
 total energy-change (2. order) : 0.4986835E+01  (-0.2371552E+01)
 number of electron     755.9999879 magnetization 
 augmentation part      -82.2981580 magnetization 

 Broyden mixing:
  rms(total) = 0.81579E+01    rms(broyden)= 0.81578E+01
  rms(prec ) = 0.93646E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3863
  3.0630  0.2147  0.2147  0.1256  0.1256  0.1034  0.1034  0.0803  0.0803  0.0691
  0.0691

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159075.89975810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       842.04521752
  PAW double counting   =     47053.83592062   -46043.58186124
  entropy T*S    EENTRO =        -4.16954940
  eigenvalues    EBANDS =     -9569.93205445
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -589.88679367 eV

  energy without entropy =     -585.71724427  energy(sigma->0) =     -587.80201897


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




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


    POTLOK:  cpu time      0.3950: real time      0.4058
    SETDIJ:  cpu time      0.0377: real time      0.0377
     EDDAV:  cpu time     35.1389: real time     35.2058
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      0.2268: real time      0.2269
    MIXING:  cpu time      0.0073: real time      0.0073
    --------------------------------------------
      LOOP:  cpu time     35.8146: real time     35.8924

 eigenvalue-minimisations  :  5808
 total energy-change (2. order) : 0.4003401E+01  (-0.2509871E+01)
 number of electron     755.9999875 magnetization 
 augmentation part      -83.0321566 magnetization 

 Broyden mixing:
  rms(total) = 0.79853E+01    rms(broyden)= 0.79852E+01
  rms(prec ) = 0.90301E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3939
  3.3772  0.2372  0.2372  0.1520  0.1520  0.0961  0.0961  0.0793  0.0793  0.0913
  0.0698  0.0595

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159148.11319342
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       843.44466951
  PAW double counting   =     47415.34977872   -46407.41419909
  entropy T*S    EENTRO =        -4.20382245
  eigenvalues    EBANDS =     -9492.76191736
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -585.88339272 eV

  energy without entropy =     -581.67957026  energy(sigma->0) =     -583.78148149


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




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


    POTLOK:  cpu time      0.4021: real time      0.4119
    SETDIJ:  cpu time      0.0378: real time      0.0378
     EDDAV:  cpu time     35.6561: real time     35.7611
       DOS:  cpu time      0.0058: real time      0.0058
    CHARGE:  cpu time      0.2432: real time      0.2432
    MIXING:  cpu time      0.0075: real time      0.0075
    --------------------------------------------
      LOOP:  cpu time     36.3524: real time     36.4672

 eigenvalue-minimisations  :  5920
 total energy-change (2. order) : 0.3295827E+01  (-0.2785085E+01)
 number of electron     755.9999894 magnetization 
 augmentation part      -84.2018605 magnetization 

 Broyden mixing:
  rms(total) = 0.72521E+01    rms(broyden)= 0.72520E+01
  rms(prec ) = 0.82160E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4153
  3.8231  0.2860  0.2860  0.1688  0.1688  0.1033  0.1033  0.0904  0.0904  0.0757
  0.0757  0.0676  0.0590

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159245.53300184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       845.19859606
  PAW double counting   =     47869.76471048   -46864.70955890
  entropy T*S    EENTRO =        -4.48484699
  eigenvalues    EBANDS =     -9390.63875622
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -582.58756604 eV

  energy without entropy =     -578.10271905  energy(sigma->0) =     -580.34514255


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




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


    POTLOK:  cpu time      0.4556: real time      0.4675
    SETDIJ:  cpu time      0.0374: real time      0.0376
     EDDAV:  cpu time     34.7477: real time     34.7774
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      0.2161: real time      0.2163
    MIXING:  cpu time      0.0072: real time      0.0072
    --------------------------------------------
      LOOP:  cpu time     35.4726: real time     35.5145

 eigenvalue-minimisations  :  5824
 total energy-change (2. order) :-0.7432147E+01  (-0.3565585E+01)
 number of electron     755.9999902 magnetization 
 augmentation part      -83.6740514 magnetization 

 Broyden mixing:
  rms(total) = 0.93936E+01    rms(broyden)= 0.93935E+01
  rms(prec ) = 0.10736E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4720
  4.7637  0.3597  0.3597  0.1767  0.1767  0.1112  0.1112  0.0945  0.0945  0.0749
  0.0749  0.0856  0.0680  0.0568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159362.06403398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       847.47245263
  PAW double counting   =     48493.03442986   -47491.53059019
  entropy T*S    EENTRO =        -3.33782918
  eigenvalues    EBANDS =     -9281.40943323
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -590.01971272 eV

  energy without entropy =     -586.68188354  energy(sigma->0) =     -588.35079813


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




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


    POTLOK:  cpu time      0.4269: real time      0.4398
    SETDIJ:  cpu time      0.0353: real time      0.0353
     EDDAV:  cpu time     34.8981: real time     35.0166
       DOS:  cpu time      0.0070: real time      0.0070
    CHARGE:  cpu time      0.2460: real time      0.2460
    MIXING:  cpu time      0.0076: real time      0.0076
    --------------------------------------------
      LOOP:  cpu time     35.6210: real time     35.7524

 eigenvalue-minimisations  :  5936
 total energy-change (2. order) :-0.8538672E+01  (-0.2278518E+01)
 number of electron     755.9999924 magnetization 
 augmentation part      -82.4083900 magnetization 

 Broyden mixing:
  rms(total) = 0.11563E+02    rms(broyden)= 0.11563E+02
  rms(prec ) = 0.13483E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4778
  5.1631  0.3965  0.3965  0.1813  0.1813  0.1143  0.1143  0.0971  0.0971  0.0718
  0.0718  0.0796  0.0796  0.0684  0.0541

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159584.38189731
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       852.08462877
  PAW double counting   =     49864.54540958   -48870.60443406
  entropy T*S    EENTRO =        -1.45027536
  eigenvalues    EBANDS =     -9066.56710808
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -598.55838509 eV

  energy without entropy =     -597.10810973  energy(sigma->0) =     -597.83324741


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




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


    POTLOK:  cpu time      0.4094: real time      0.4210
    SETDIJ:  cpu time      0.0357: real time      0.0359
     EDDAV:  cpu time     35.0524: real time     35.1185
       DOS:  cpu time      0.0081: real time      0.0081
    CHARGE:  cpu time      0.2184: real time      0.2187
    MIXING:  cpu time      0.0069: real time      0.0069
    --------------------------------------------
      LOOP:  cpu time     35.7309: real time     35.8091

 eigenvalue-minimisations  :  5952
 total energy-change (2. order) : 0.1113717E+02  (-0.8034772E+01)
 number of electron     755.9999888 magnetization 
 augmentation part      -87.3335104 magnetization 

 Broyden mixing:
  rms(total) = 0.54252E+01    rms(broyden)= 0.54251E+01
  rms(prec ) = 0.62109E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5146
  5.9389  0.4453  0.4453  0.1866  0.1866  0.1239  0.1239  0.1279  0.1120  0.1120
  0.0828  0.0828  0.0711  0.0711  0.0686  0.0542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159662.16213724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.88081801
  PAW double counting   =     50462.42170269   -49471.45653524
  entropy T*S    EENTRO =        -4.35126819
  eigenvalues    EBANDS =     -8973.56908864
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -587.42121723 eV

  energy without entropy =     -583.06994904  energy(sigma->0) =     -585.24558314


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




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


    POTLOK:  cpu time      0.4902: real time      0.5012
    SETDIJ:  cpu time      0.0339: real time      0.0339
     EDDAV:  cpu time     34.3543: real time     34.4696
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      0.2567: real time      0.2567
    MIXING:  cpu time      0.0091: real time      0.0091
    --------------------------------------------
      LOOP:  cpu time     35.1530: real time     35.2793

 eigenvalue-minimisations  :  5808
 total energy-change (2. order) : 0.2072148E+00  (-0.1746815E+01)
 number of electron     755.9999883 magnetization 
 augmentation part      -87.0587858 magnetization 

 Broyden mixing:
  rms(total) = 0.78892E+01    rms(broyden)= 0.78892E+01
  rms(prec ) = 0.90263E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4963
  6.0213  0.4703  0.4703  0.1845  0.1845  0.1364  0.1364  0.1102  0.1102  0.1189
  0.0806  0.0806  0.0706  0.0706  0.0723  0.0656  0.0548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159770.19325266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.63722741
  PAW double counting   =     51488.59901602   -50501.85187352
  entropy T*S    EENTRO =        -3.03518503
  eigenvalues    EBANDS =     -8865.18522607
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -587.21400247 eV

  energy without entropy =     -584.17881743  energy(sigma->0) =     -585.69640995


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




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


    POTLOK:  cpu time      0.4798: real time      0.4953
    SETDIJ:  cpu time      0.0348: real time      0.0348
     EDDAV:  cpu time     33.5772: real time     33.6138
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      0.2230: real time      0.2232
    MIXING:  cpu time      0.0083: real time      0.0083
    --------------------------------------------
      LOOP:  cpu time     34.3315: real time     34.3839

 eigenvalue-minimisations  :  5632
 total energy-change (2. order) : 0.4450581E+01  (-0.1729077E+01)
 number of electron     755.9999895 magnetization 
 augmentation part      -90.2328240 magnetization 

 Broyden mixing:
  rms(total) = 0.48656E+01    rms(broyden)= 0.48655E+01
  rms(prec ) = 0.55545E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4969
  6.2017  0.5712  0.5712  0.1810  0.1810  0.1574  0.1574  0.1101  0.1101  0.0983
  0.0983  0.0818  0.0818  0.0719  0.0719  0.0765  0.0672  0.0545

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159769.30530173
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.85422221
  PAW double counting   =     51652.94972356   -50666.47072974
  entropy T*S    EENTRO =        -3.99589841
  eigenvalues    EBANDS =     -8860.61072911
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -582.76342186 eV

  energy without entropy =     -578.76752344  energy(sigma->0) =     -580.76547265


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




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


    POTLOK:  cpu time      0.5304: real time      0.5416
    SETDIJ:  cpu time      0.0483: real time      0.0484
     EDDAV:  cpu time     34.9411: real time     35.0605
       DOS:  cpu time      0.0082: real time      0.0082
    CHARGE:  cpu time      0.2558: real time      0.2558
    MIXING:  cpu time      0.0074: real time      0.0074
    --------------------------------------------
      LOOP:  cpu time     35.7911: real time     35.9219

 eigenvalue-minimisations  :  5904
 total energy-change (2. order) : 0.1350980E+01  (-0.1195531E+01)
 number of electron     755.9999884 magnetization 
 augmentation part      -87.8216158 magnetization 

 Broyden mixing:
  rms(total) = 0.49422E+01    rms(broyden)= 0.49421E+01
  rms(prec ) = 0.55195E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4949
  6.2690  0.6990  0.6990  0.1861  0.1861  0.1711  0.1711  0.1124  0.1124  0.1007
  0.1007  0.0988  0.0829  0.0829  0.0708  0.0708  0.0710  0.0549  0.0631

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159750.94023371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       857.06582997
  PAW double counting   =     51962.77081875   -50976.19094079
  entropy T*S    EENTRO =        -4.66157296
  eigenvalues    EBANDS =     -8877.27163438
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -581.41244175 eV

  energy without entropy =     -576.75086879  energy(sigma->0) =     -579.08165527


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




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


    POTLOK:  cpu time      0.4550: real time      0.4672
    SETDIJ:  cpu time      0.0344: real time      0.0344
     EDDAV:  cpu time     35.3610: real time     35.4475
       DOS:  cpu time      0.0167: real time      0.0167
    CHARGE:  cpu time      0.2212: real time      0.2214
    MIXING:  cpu time      0.0078: real time      0.0078
    --------------------------------------------
      LOOP:  cpu time     36.0961: real time     36.1950

 eigenvalue-minimisations  :  5984
 total energy-change (2. order) : 0.3069565E-01  (-0.7530283E+00)
 number of electron     755.9999877 magnetization 
 augmentation part      -84.3619374 magnetization 

 Broyden mixing:
  rms(total) = 0.70118E+01    rms(broyden)= 0.70117E+01
  rms(prec ) = 0.79956E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4994
  6.4350  0.8550  0.8550  0.1911  0.1911  0.1774  0.1774  0.1138  0.1138  0.1223
  0.0979  0.0979  0.0807  0.0807  0.0713  0.0713  0.0674  0.0674  0.0677  0.0544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159720.90884921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.90866672
  PAW double counting   =     52165.68175905   -51178.41530209
  entropy T*S    EENTRO =        -4.26517281
  eigenvalues    EBANDS =     -8908.19813914
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -581.38174610 eV

  energy without entropy =     -577.11657329  energy(sigma->0) =     -579.24915970


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




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


    POTLOK:  cpu time      0.4175: real time      0.4287
    SETDIJ:  cpu time      0.0347: real time      0.0356
     EDDAV:  cpu time     34.7694: real time     34.8027
       DOS:  cpu time      0.0103: real time      0.0103
    CHARGE:  cpu time      0.2420: real time      0.2424
    MIXING:  cpu time      0.0082: real time      0.0082
    --------------------------------------------
      LOOP:  cpu time     35.4821: real time     35.5278

 eigenvalue-minimisations  :  5888
 total energy-change (2. order) :-0.5970729E+00  (-0.1726336E+01)
 number of electron     755.9999875 magnetization 
 augmentation part      -81.3325408 magnetization 

 Broyden mixing:
  rms(total) = 0.83499E+01    rms(broyden)= 0.83499E+01
  rms(prec ) = 0.96345E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4995
  6.6313  0.9460  0.9460  0.1967  0.1967  0.1878  0.1878  0.1202  0.1202  0.1058
  0.1058  0.1110  0.0865  0.0865  0.0704  0.0704  0.0739  0.0644  0.0549  0.0630
  0.0630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159683.68845881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.87036886
  PAW double counting   =     52540.72681816   -51553.02655976
  entropy T*S    EENTRO =        -3.84331165
  eigenvalues    EBANDS =     -8946.83296720
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -581.97881903 eV

  energy without entropy =     -578.13550738  energy(sigma->0) =     -580.05716320


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




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


    POTLOK:  cpu time      0.3985: real time      0.4087
    SETDIJ:  cpu time      0.0333: real time      0.0333
     EDDAV:  cpu time     34.6401: real time     34.7459
       DOS:  cpu time      0.0102: real time      0.0102
    CHARGE:  cpu time      0.2494: real time      0.2494
    MIXING:  cpu time      0.0080: real time      0.0080
    --------------------------------------------
      LOOP:  cpu time     35.3396: real time     35.4556

 eigenvalue-minimisations  :  5808
 total energy-change (2. order) :-0.6877719E+01  (-0.2798908E+01)
 number of electron     755.9999907 magnetization 
 augmentation part      -78.1811330 magnetization 

 Broyden mixing:
  rms(total) = 0.11007E+02    rms(broyden)= 0.11007E+02
  rms(prec ) = 0.12767E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5088
  6.9768  1.0364  1.0364  0.2358  0.2358  0.1873  0.1873  0.1420  0.1420  0.1073
  0.1073  0.0938  0.0938  0.0731  0.0731  0.0817  0.0817  0.0707  0.0707  0.0643
  0.0548  0.0408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159672.45323240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       857.13366111
  PAW double counting   =     52966.80407074   -51979.36639058
  entropy T*S    EENTRO =        -2.53927905
  eigenvalues    EBANDS =     -8966.25065944
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -588.85653824 eV

  energy without entropy =     -586.31725919  energy(sigma->0) =     -587.58689872


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




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


    POTLOK:  cpu time      0.3711: real time      0.3827
    SETDIJ:  cpu time      0.0329: real time      0.0329
     EDDAV:  cpu time     34.7143: real time     34.7959
       DOS:  cpu time      0.0108: real time      0.0108
    CHARGE:  cpu time      0.2174: real time      0.2174
    MIXING:  cpu time      0.0098: real time      0.0098
    --------------------------------------------
      LOOP:  cpu time     35.3563: real time     35.4494

 eigenvalue-minimisations  :  5840
 total energy-change (2. order) : 0.8591341E+00  (-0.3894113E+01)
 number of electron     755.9999875 magnetization 
 augmentation part      -77.4398573 magnetization 

 Broyden mixing:
  rms(total) = 0.91422E+01    rms(broyden)= 0.91421E+01
  rms(prec ) = 0.10610E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5398
  7.9513  1.1611  0.7949  0.4060  0.3275  0.1844  0.1844  0.1447  0.1447  0.1087
  0.1087  0.1097  0.0948  0.0948  0.0719  0.0719  0.0814  0.0814  0.0663  0.0663
  0.0654  0.0547  0.0402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159661.87675838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       857.69085096
  PAW double counting   =     53681.12406298   -52694.78189717
  entropy T*S    EENTRO =        -3.75004368
  eigenvalues    EBANDS =     -8974.21891022
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -587.99740413 eV

  energy without entropy =     -584.24736045  energy(sigma->0) =     -586.12238229


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




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


    POTLOK:  cpu time      0.5374: real time      0.5782
    SETDIJ:  cpu time      0.0334: real time      0.0334
     EDDAV:  cpu time     35.2866: real time     35.3853
       DOS:  cpu time      0.0067: real time      0.0067
    CHARGE:  cpu time      0.2420: real time      0.2420
    MIXING:  cpu time      0.0092: real time      0.0092
    --------------------------------------------
      LOOP:  cpu time     36.1154: real time     36.2549

 eigenvalue-minimisations  :  5952
 total energy-change (2. order) :-0.6606097E+00  (-0.3498506E+01)
 number of electron     755.9999861 magnetization 
 augmentation part      -78.0612662 magnetization 

 Broyden mixing:
  rms(total) = 0.91869E+01    rms(broyden)= 0.91868E+01
  rms(prec ) = 0.10635E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5275
  8.0645  1.2680  0.6821  0.3883  0.3883  0.1839  0.1839  0.1500  0.1500  0.1115
  0.1115  0.0988  0.0988  0.1001  0.1001  0.0724  0.0724  0.0728  0.0728  0.0548
  0.0664  0.0642  0.0642  0.0405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159716.48168576
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       859.95922981
  PAW double counting   =     55268.12749702   -54286.53796066
  entropy T*S    EENTRO =        -3.70218901
  eigenvalues    EBANDS =     -8917.83819665
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -588.65801387 eV

  energy without entropy =     -584.95582486  energy(sigma->0) =     -586.80691937


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




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


    POTLOK:  cpu time      0.4219: real time      0.4333
    SETDIJ:  cpu time      0.0382: real time      0.0382
     EDDAV:  cpu time     34.6694: real time     34.7688
       DOS:  cpu time      0.0080: real time      0.0080
    CHARGE:  cpu time      0.2508: real time      0.2509
    MIXING:  cpu time      0.0092: real time      0.0092
    --------------------------------------------
      LOOP:  cpu time     35.3975: real time     35.5084

 eigenvalue-minimisations  :  5728
 total energy-change (2. order) : 0.2339531E+01  (-0.1538935E+01)
 number of electron     755.9999888 magnetization 
 augmentation part      -79.7198450 magnetization 

 Broyden mixing:
  rms(total) = 0.97991E+01    rms(broyden)= 0.97990E+01
  rms(prec ) = 0.11274E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5311
  8.3780  1.3107  0.6097  0.6097  0.3552  0.1876  0.1876  0.1703  0.1703  0.1275
  0.1275  0.1071  0.1071  0.0974  0.0974  0.0723  0.0723  0.0780  0.0780  0.0677
  0.0607  0.0607  0.0550  0.0506  0.0397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159721.34124747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       860.21224839
  PAW double counting   =     55476.31276150   -54495.29782581
  entropy T*S    EENTRO =        -2.98852137
  eigenvalues    EBANDS =     -8911.03118951
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -586.31848289 eV

  energy without entropy =     -583.32996152  energy(sigma->0) =     -584.82422221


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




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


    POTLOK:  cpu time      0.4886: real time      0.5006
    SETDIJ:  cpu time      0.0402: real time      0.0406
     EDDAV:  cpu time     36.9280: real time     37.0110
       DOS:  cpu time      0.0078: real time      0.0078
    CHARGE:  cpu time      0.2194: real time      0.2194
    MIXING:  cpu time      0.0102: real time      0.0102
    --------------------------------------------
      LOOP:  cpu time     37.6940: real time     37.7895

 eigenvalue-minimisations  :  6144
 total energy-change (2. order) : 0.4131653E+01  (-0.1407935E+01)
 number of electron     755.9999885 magnetization 
 augmentation part      -81.1043497 magnetization 

 Broyden mixing:
  rms(total) = 0.72065E+01    rms(broyden)= 0.72064E+01
  rms(prec ) = 0.84746E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5323
  8.5950  1.5246  0.5573  0.5573  0.4934  0.1882  0.1882  0.1781  0.1781  0.1262
  0.1262  0.1066  0.1066  0.0968  0.0968  0.0720  0.0720  0.0855  0.0808  0.0808
  0.0656  0.0651  0.0651  0.0547  0.0412  0.0376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159769.69143045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       861.24807908
  PAW double counting   =     55877.61842827   -54899.05132807
  entropy T*S    EENTRO =        -4.57717819
  eigenvalues    EBANDS =     -8855.54869194
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -582.18682992 eV

  energy without entropy =     -577.60965173  energy(sigma->0) =     -579.89824083


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




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


    POTLOK:  cpu time      0.4046: real time      0.4163
    SETDIJ:  cpu time      0.0352: real time      0.0352
     EDDAV:  cpu time     34.1563: real time     34.2682
       DOS:  cpu time      0.0075: real time      0.0075
    CHARGE:  cpu time      0.2197: real time      0.2199
    MIXING:  cpu time      0.0106: real time      0.0107
    --------------------------------------------
      LOOP:  cpu time     34.8339: real time     34.9577

 eigenvalue-minimisations  :  5712
 total energy-change (2. order) : 0.1693870E+01  (-0.2076594E+01)
 number of electron     755.9999894 magnetization 
 augmentation part      -82.4106622 magnetization 

 Broyden mixing:
  rms(total) = 0.62388E+01    rms(broyden)= 0.62386E+01
  rms(prec ) = 0.73216E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5239
  8.6973  1.6231  0.5706  0.5706  0.4034  0.2144  0.2144  0.1869  0.1869  0.1336
  0.1336  0.1077  0.1077  0.1094  0.0967  0.0967  0.0722  0.0722  0.0783  0.0783
  0.0679  0.0679  0.0611  0.0549  0.0549  0.0443  0.0395

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159754.64651089
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       861.40206742
  PAW double counting   =     56370.42109148   -55392.58536396
  entropy T*S    EENTRO =        -4.59187743
  eigenvalues    EBANDS =     -8868.30765819
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -580.49296019 eV

  energy without entropy =     -575.90108275  energy(sigma->0) =     -578.19702147


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




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


    POTLOK:  cpu time      0.4290: real time      0.4397
    SETDIJ:  cpu time      0.0354: real time      0.0354
     EDDAV:  cpu time     33.8567: real time     33.8929
       DOS:  cpu time      0.0119: real time      0.0119
    CHARGE:  cpu time      0.2605: real time      0.2608
    MIXING:  cpu time      0.0105: real time      0.0105
    --------------------------------------------
      LOOP:  cpu time     34.6040: real time     34.6512

 eigenvalue-minimisations  :  5648
 total energy-change (2. order) :-0.9297240E+00  (-0.1125156E+01)
 number of electron     755.9999887 magnetization 
 augmentation part      -81.6734960 magnetization 

 Broyden mixing:
  rms(total) = 0.79476E+01    rms(broyden)= 0.79475E+01
  rms(prec ) = 0.91741E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5245
  8.7935  1.7442  0.6404  0.6404  0.3589  0.3589  0.1877  0.1877  0.2038  0.1399
  0.1399  0.1085  0.1085  0.1279  0.0972  0.0972  0.0722  0.0722  0.0793  0.0793
  0.0709  0.0662  0.0662  0.0647  0.0548  0.0429  0.0429  0.0396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159749.51662710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       861.51068622
  PAW double counting   =     56585.36460977   -55607.76418041
  entropy T*S    EENTRO =        -3.94327276
  eigenvalues    EBANDS =     -8874.88919131
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -581.42268420 eV

  energy without entropy =     -577.47941144  energy(sigma->0) =     -579.45104782


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




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


    POTLOK:  cpu time      0.4244: real time      0.4363
    SETDIJ:  cpu time      0.0339: real time      0.0339
     EDDAV:  cpu time     35.6008: real time     35.7217
       DOS:  cpu time      0.0111: real time      0.0111
    CHARGE:  cpu time      0.2538: real time      0.2539
    MIXING:  cpu time      0.0104: real time      0.0104
    --------------------------------------------
      LOOP:  cpu time     36.3343: real time     36.4673

 eigenvalue-minimisations  :  5856
 total energy-change (2. order) :-0.4766570E+01  (-0.1057036E+01)
 number of electron     755.9999864 magnetization 
 augmentation part      -80.4126041 magnetization 

 Broyden mixing:
  rms(total) = 0.10618E+02    rms(broyden)= 0.10618E+02
  rms(prec ) = 0.12217E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5272
  9.0122  1.7480  0.5680  0.5680  0.5477  0.5477  0.2413  0.1867  0.1867  0.1392
  0.1392  0.1086  0.1086  0.1226  0.1226  0.0981  0.0981  0.0722  0.0722  0.0790
  0.0790  0.0699  0.0653  0.0653  0.0620  0.0547  0.0432  0.0432  0.0397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159746.25556143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       861.59561729
  PAW double counting   =     56858.98181670   -55881.83377239
  entropy T*S    EENTRO =        -2.49478832
  eigenvalues    EBANDS =     -8883.99785773
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -586.18925450 eV

  energy without entropy =     -583.69446618  energy(sigma->0) =     -584.94186034


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




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


    POTLOK:  cpu time      0.3814: real time      0.3950
    SETDIJ:  cpu time      0.0387: real time      0.0387
     EDDAV:  cpu time     36.1947: real time     36.2703
       DOS:  cpu time      0.0106: real time      0.0106
    CHARGE:  cpu time      0.2437: real time      0.2437
    MIXING:  cpu time      0.0106: real time      0.0106
    --------------------------------------------
      LOOP:  cpu time     36.8798: real time     36.9690

 eigenvalue-minimisations  :  6016
 total energy-change (2. order) : 0.2379441E+01  (-0.1525120E+01)
 number of electron     755.9999902 magnetization 
 augmentation part      -80.7164291 magnetization 

 Broyden mixing:
  rms(total) = 0.90049E+01    rms(broyden)= 0.90048E+01
  rms(prec ) = 0.10413E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5420
  9.3779  2.1236  0.7682  0.6133  0.6133  0.3074  0.3074  0.1866  0.1866  0.1378
  0.1378  0.1358  0.1358  0.1084  0.1084  0.0974  0.0974  0.0883  0.0797  0.0797
  0.0721  0.0721  0.0667  0.0640  0.0640  0.0548  0.0449  0.0449  0.0452  0.0395

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159746.24234564
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       861.87001881
  PAW double counting   =     57266.64711219   -56290.42675959
  entropy T*S    EENTRO =        -3.42744305
  eigenvalues    EBANDS =     -8880.04568735
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -583.80981326 eV

  energy without entropy =     -580.38237021  energy(sigma->0) =     -582.09609173


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




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


    POTLOK:  cpu time      0.3955: real time      0.4076
    SETDIJ:  cpu time      0.0389: real time      0.0392
     EDDAV:  cpu time     34.9912: real time     35.0285
       DOS:  cpu time      0.0098: real time      0.0098
    CHARGE:  cpu time      0.2492: real time      0.2492
    MIXING:  cpu time      0.0101: real time      0.0101
    --------------------------------------------
      LOOP:  cpu time     35.6946: real time     35.7443

 eigenvalue-minimisations  :  5760
 total energy-change (2. order) : 0.3380051E+01  (-0.2271978E+01)
 number of electron     755.9999916 magnetization 
 augmentation part      -82.3436335 magnetization 

 Broyden mixing:
  rms(total) = 0.78839E+01    rms(broyden)= 0.78838E+01
  rms(prec ) = 0.90730E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5308
  9.4784  2.1552  0.6919  0.6482  0.6482  0.3013  0.3013  0.1869  0.1869  0.1547
  0.1547  0.1361  0.1361  0.1082  0.1082  0.0972  0.0972  0.0721  0.0721  0.0794
  0.0794  0.0829  0.0685  0.0650  0.0650  0.0591  0.0546  0.0427  0.0427  0.0412
  0.0390

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159720.80894452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       862.03510802
  PAW double counting   =     57901.17516333   -56925.77675909
  entropy T*S    EENTRO =        -4.00604258
  eigenvalues    EBANDS =     -8900.86357874
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -580.42976219 eV

  energy without entropy =     -576.42371961  energy(sigma->0) =     -578.42674090


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




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


    POTLOK:  cpu time      0.3983: real time      0.4095
    SETDIJ:  cpu time      0.0392: real time      0.0392
     EDDAV:  cpu time     34.7968: real time     34.9028
       DOS:  cpu time      0.0162: real time      0.0174
    CHARGE:  cpu time      0.2356: real time      0.2356
    MIXING:  cpu time      0.0133: real time      0.0133
    --------------------------------------------
      LOOP:  cpu time     35.4994: real time     35.6178

 eigenvalue-minimisations  :  5712
 total energy-change (2. order) : 0.1683333E+01  (-0.1064603E+01)
 number of electron     755.9999898 magnetization 
 augmentation part      -83.4728292 magnetization 

 Broyden mixing:
  rms(total) = 0.65945E+01    rms(broyden)= 0.65944E+01
  rms(prec ) = 0.77128E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5230
  9.5793  2.2000  0.5987  0.5987  0.4758  0.4758  0.2925  0.2925  0.1868  0.1868
  0.1947  0.1374  0.1374  0.1083  0.1083  0.0986  0.0986  0.0939  0.0939  0.0814
  0.0814  0.0721  0.0721  0.0655  0.0655  0.0654  0.0547  0.0448  0.0448  0.0456
  0.0456  0.0395

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159735.32803552
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       862.32722183
  PAW double counting   =     58067.90427847   -57093.51347598
  entropy T*S    EENTRO =        -4.26162591
  eigenvalues    EBANDS =     -8883.69008381
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -578.74642954 eV

  energy without entropy =     -574.48480363  energy(sigma->0) =     -576.61561658


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




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


    POTLOK:  cpu time      0.4117: real time      0.4222
    SETDIJ:  cpu time      0.0388: real time      0.0388
     EDDAV:  cpu time     34.3616: real time     34.4266
       DOS:  cpu time      0.0090: real time      0.0090
    CHARGE:  cpu time      0.2225: real time      0.2226
    MIXING:  cpu time      0.0113: real time      0.0113
    --------------------------------------------
      LOOP:  cpu time     35.0549: real time     35.1305

 eigenvalue-minimisations  :  5728
 total energy-change (2. order) : 0.3110013E+01  (-0.4890406E+00)
 number of electron     755.9999931 magnetization 
 augmentation part      -84.6769364 magnetization 

 Broyden mixing:
  rms(total) = 0.49562E+01    rms(broyden)= 0.49561E+01
  rms(prec ) = 0.56714E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5223
  9.5813  2.3057  0.6935  0.6935  0.5851  0.5851  0.2628  0.2628  0.1866  0.1866
  0.1658  0.1383  0.1383  0.1084  0.1084  0.1166  0.0985  0.0985  0.0721  0.0721
  0.0812  0.0812  0.0819  0.0670  0.0670  0.0632  0.0632  0.0548  0.0447  0.0447
  0.0395  0.0440  0.0440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159728.85648000
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       862.38481637
  PAW double counting   =     58222.38514816   -57248.22694822
  entropy T*S    EENTRO =        -5.03000118
  eigenvalues    EBANDS =     -8886.10824294
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -575.63641644 eV

  energy without entropy =     -570.60641525  energy(sigma->0) =     -573.12141585


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




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


    POTLOK:  cpu time      0.4569: real time      0.4683
    SETDIJ:  cpu time      0.0346: real time      0.0346
     EDDAV:  cpu time     35.4553: real time     35.5706
       DOS:  cpu time      0.0081: real time      0.0099
    CHARGE:  cpu time      0.2235: real time      0.2235
    MIXING:  cpu time      0.0120: real time      0.0120
    --------------------------------------------
      LOOP:  cpu time     36.1904: real time     36.3188

 eigenvalue-minimisations  :  6016
 total energy-change (2. order) : 0.1974768E+01  (-0.5724344E+00)
 number of electron     755.9999895 magnetization 
 augmentation part      -85.9619820 magnetization 

 Broyden mixing:
  rms(total) = 0.37495E+01    rms(broyden)= 0.37494E+01
  rms(prec ) = 0.43913E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5185
  9.6160  2.4223  0.8388  0.6371  0.6371  0.3019  0.3019  0.3086  0.3086  0.1865
  0.1865  0.1382  0.1382  0.1364  0.1364  0.1084  0.1084  0.0984  0.0984  0.0888
  0.0721  0.0721  0.0800  0.0800  0.0653  0.0653  0.0663  0.0615  0.0547  0.0445
  0.0445  0.0395  0.0433  0.0433

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159716.55226517
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       862.16729661
  PAW double counting   =     58281.89530020   -57307.54982029
  entropy T*S    EENTRO =        -5.23765669
  eigenvalues    EBANDS =     -8896.19979478
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -573.66164875 eV

  energy without entropy =     -568.42399206  energy(sigma->0) =     -571.04282040


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




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


    POTLOK:  cpu time      0.4055: real time      0.4180
    SETDIJ:  cpu time      0.0342: real time      0.0342
     EDDAV:  cpu time     33.1378: real time     33.2058
       DOS:  cpu time      0.0095: real time      0.0095
    CHARGE:  cpu time      0.2665: real time      0.2666
    MIXING:  cpu time      0.0122: real time      0.0122
    --------------------------------------------
      LOOP:  cpu time     33.8658: real time     33.9463

 eigenvalue-minimisations  :  5520
 total energy-change (2. order) :-0.2178605E+00  (-0.1911463E+00)
 number of electron     755.9999910 magnetization 
 augmentation part      -84.6501905 magnetization 

 Broyden mixing:
  rms(total) = 0.62527E+01    rms(broyden)= 0.62526E+01
  rms(prec ) = 0.72865E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5162
  9.5602  2.3349  1.1537  0.6410  0.6410  0.4260  0.4260  0.2825  0.2825  0.1866
  0.1866  0.1378  0.1378  0.1413  0.1413  0.1084  0.1084  0.0983  0.0983  0.0721
  0.0721  0.0858  0.0805  0.0805  0.0686  0.0655  0.0655  0.0629  0.0548  0.0449
  0.0449  0.0481  0.0395  0.0440  0.0440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159680.25290809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       861.71841038
  PAW double counting   =     58385.93312129   -57410.44719240
  entropy T*S    EENTRO =        -4.38557779
  eigenvalues    EBANDS =     -8934.26065403
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -573.87950926 eV

  energy without entropy =     -569.49393147  energy(sigma->0) =     -571.68672036


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




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


    POTLOK:  cpu time      0.3881: real time      0.4005
    SETDIJ:  cpu time      0.0362: real time      0.0364
     EDDAV:  cpu time     34.4051: real time     34.4801
       DOS:  cpu time      0.0150: real time      0.0150
    CHARGE:  cpu time      0.2268: real time      0.2268
    MIXING:  cpu time      0.0131: real time      0.0131
    --------------------------------------------
      LOOP:  cpu time     35.0843: real time     35.1719

 eigenvalue-minimisations  :  5792
 total energy-change (2. order) : 0.1529455E+01  (-0.3315418E+00)
 number of electron     755.9999901 magnetization 
 augmentation part      -85.0127750 magnetization 

 Broyden mixing:
  rms(total) = 0.48121E+01    rms(broyden)= 0.48120E+01
  rms(prec ) = 0.55397E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5116
  9.5941  2.4169  1.1470  0.6621  0.6621  0.4788  0.4788  0.2805  0.2805  0.1866
  0.1866  0.1377  0.1377  0.1445  0.1445  0.1084  0.1084  0.0981  0.0981  0.0721
  0.0721  0.0820  0.0820  0.0781  0.0763  0.0763  0.0664  0.0664  0.0654  0.0573
  0.0544  0.0448  0.0448  0.0395  0.0435  0.0435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159670.92510639
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       861.46326269
  PAW double counting   =     58353.36587557   -57377.22507353
  entropy T*S    EENTRO =        -5.00072407
  eigenvalues    EBANDS =     -8941.84357975
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -572.35005409 eV

  energy without entropy =     -567.34933002  energy(sigma->0) =     -569.84969206


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




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


    POTLOK:  cpu time      0.4085: real time      0.4197
    SETDIJ:  cpu time      0.0344: real time      0.0344
     EDDAV:  cpu time     33.5049: real time     33.5710
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      0.2507: real time      0.2511
    MIXING:  cpu time      0.0140: real time      0.0140
    --------------------------------------------
      LOOP:  cpu time     34.2210: real time     34.2987

 eigenvalue-minimisations  :  5568
 total energy-change (2. order) : 0.1383490E+01  (-0.3352696E+00)
 number of electron     755.9999901 magnetization 
 augmentation part      -85.9491664 magnetization 

 Broyden mixing:
  rms(total) = 0.41086E+01    rms(broyden)= 0.41085E+01
  rms(prec ) = 0.47577E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5075
  9.5905  2.3685  1.2093  0.7040  0.7040  0.5153  0.5153  0.2925  0.2925  0.1867
  0.1867  0.1736  0.1736  0.1377  0.1377  0.1084  0.1084  0.0984  0.0984  0.1009
  0.0950  0.0950  0.0721  0.0721  0.0803  0.0803  0.0657  0.0657  0.0673  0.0616
  0.0548  0.0449  0.0449  0.0497  0.0395  0.0438  0.0438

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159663.12934564
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       861.32521931
  PAW double counting   =     58412.50694468   -57435.98525154
  entropy T*S    EENTRO =        -4.92736808
  eigenvalues    EBANDS =     -8948.57205444
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -570.96656434 eV

  energy without entropy =     -566.03919626  energy(sigma->0) =     -568.50288030


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




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


    POTLOK:  cpu time      0.4118: real time      0.4239
    SETDIJ:  cpu time      0.0378: real time      0.0378
     EDDAV:  cpu time     35.2384: real time     35.2701
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      0.2797: real time      0.2797
    MIXING:  cpu time      0.0152: real time      0.0152
    --------------------------------------------
      LOOP:  cpu time     35.9915: real time     36.0353

 eigenvalue-minimisations  :  5808
 total energy-change (2. order) :-0.6690605E-01  (-0.4691348E+00)
 number of electron     755.9999894 magnetization 
 augmentation part      -86.0982975 magnetization 

 Broyden mixing:
  rms(total) = 0.39645E+01    rms(broyden)= 0.39644E+01
  rms(prec ) = 0.45772E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5095
  9.4965  2.2997  1.5863  0.7704  0.7704  0.4911  0.4911  0.3893  0.2847  0.2847
  0.1866  0.1866  0.1379  0.1379  0.1476  0.1339  0.1084  0.1084  0.0983  0.0983
  0.0978  0.0978  0.0721  0.0721  0.0804  0.0804  0.0726  0.0660  0.0660  0.0646
  0.0572  0.0555  0.0532  0.0449  0.0449  0.0395  0.0436  0.0436

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159666.10234247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       861.22696382
  PAW double counting   =     58410.99268265   -57434.15754857
  entropy T*S    EENTRO =        -4.91262985
  eigenvalues    EBANDS =     -8945.89588734
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -571.03347039 eV

  energy without entropy =     -566.12084054  energy(sigma->0) =     -568.57715546


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




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


    POTLOK:  cpu time      0.3890: real time      0.4019
    SETDIJ:  cpu time      0.0401: real time      0.0401
     EDDAV:  cpu time     33.4421: real time     33.5534
       DOS:  cpu time      0.0155: real time      0.0193
    CHARGE:  cpu time      0.3100: real time      0.3158
    MIXING:  cpu time      0.0521: real time      0.0533
    --------------------------------------------
      LOOP:  cpu time     34.2487: real time     34.3838

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) : 0.5014047E+00  (-0.6602623E+00)
 number of electron     755.9999909 magnetization 
 augmentation part      -85.2349586 magnetization 

 Broyden mixing:
  rms(total) = 0.34194E+01    rms(broyden)= 0.34192E+01
  rms(prec ) = 0.39447E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5086
  9.4324  2.1293  2.1293  0.7269  0.7269  0.5332  0.4971  0.4971  0.2793  0.2793
  0.1866  0.1866  0.1378  0.1378  0.1474  0.1474  0.1084  0.1084  0.0983  0.0983
  0.1059  0.1059  0.0721  0.0721  0.0805  0.0805  0.0793  0.0660  0.0660  0.0680
  0.0680  0.0558  0.0558  0.0542  0.0449  0.0449  0.0395  0.0437  0.0437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159646.24348567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       860.76661221
  PAW double counting   =     58359.56567657   -57381.35481906
  entropy T*S    EENTRO =        -5.26015001
  eigenvalues    EBANDS =     -8965.82119114
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -570.53206571 eV

  energy without entropy =     -565.27191569  energy(sigma->0) =     -567.90199070


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




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


    POTLOK:  cpu time      0.4205: real time      0.4473
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time     36.1131: real time     36.4998
       DOS:  cpu time      0.0078: real time      0.0078
    CHARGE:  cpu time      0.2330: real time      0.2330
    MIXING:  cpu time      0.0149: real time      0.0149
    --------------------------------------------
      LOOP:  cpu time     36.8558: real time     37.2695

 eigenvalue-minimisations  :  5296
 total energy-change (2. order) : 0.1199921E+01  (-0.2127867E+00)
 number of electron     755.9999893 magnetization 
 augmentation part      -85.8452183 magnetization 

 Broyden mixing:
  rms(total) = 0.27142E+01    rms(broyden)= 0.27141E+01
  rms(prec ) = 0.31492E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5007
  9.4344  2.1679  2.1679  0.7074  0.7074  0.5095  0.5095  0.4439  0.2798  0.2798
  0.1866  0.1866  0.2071  0.1379  0.1379  0.1543  0.1543  0.1084  0.1084  0.1138
  0.0983  0.0983  0.0936  0.0721  0.0721  0.0803  0.0803  0.0756  0.0756  0.0660
  0.0660  0.0657  0.0570  0.0557  0.0533  0.0449  0.0449  0.0395  0.0437  0.0437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159649.52364655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       860.67059819
  PAW double counting   =     58328.84107973   -57350.12000567
  entropy T*S    EENTRO =        -5.53745330
  eigenvalues    EBANDS =     -8961.47800828
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -569.33214450 eV

  energy without entropy =     -563.79469120  energy(sigma->0) =     -566.56341785


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




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


    POTLOK:  cpu time      0.4529: real time      0.4648
    SETDIJ:  cpu time      0.0352: real time      0.0354
     EDDAV:  cpu time     32.1658: real time     32.1968
       DOS:  cpu time      0.0113: real time      0.0113
    CHARGE:  cpu time      0.2257: real time      0.2259
    MIXING:  cpu time      0.0152: real time      0.0152
    --------------------------------------------
      LOOP:  cpu time     32.9061: real time     32.9494

 eigenvalue-minimisations  :  5296
 total energy-change (2. order) : 0.6854442E+00  (-0.1121917E+00)
 number of electron     755.9999895 magnetization 
 augmentation part      -86.2068389 magnetization 

 Broyden mixing:
  rms(total) = 0.22852E+01    rms(broyden)= 0.22851E+01
  rms(prec ) = 0.26499E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4980
  9.4078  2.1714  2.1714  0.7322  0.7322  0.5789  0.5789  0.3893  0.3893  0.2824
  0.2824  0.1866  0.1866  0.1568  0.1568  0.1379  0.1379  0.1084  0.1084  0.0983
  0.0983  0.1058  0.1058  0.0721  0.0721  0.0804  0.0804  0.0843  0.0717  0.0717
  0.0661  0.0661  0.0670  0.0559  0.0559  0.0538  0.0449  0.0449  0.0395  0.0437
  0.0437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159651.57260063
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       860.67714844
  PAW double counting   =     58333.71791866   -57354.83736431
  entropy T*S    EENTRO =        -5.65766460
  eigenvalues    EBANDS =     -8958.78942922
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -568.64670028 eV

  energy without entropy =     -562.98903569  energy(sigma->0) =     -565.81786799


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




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


    POTLOK:  cpu time      0.4649: real time      0.4669
    SETDIJ:  cpu time      0.0346: real time      0.0346
     EDDAV:  cpu time     33.5197: real time     33.5414
       DOS:  cpu time      0.0065: real time      0.0065
    CHARGE:  cpu time      0.2449: real time      0.2449
    MIXING:  cpu time      0.0151: real time      0.0151
    --------------------------------------------
      LOOP:  cpu time     34.2858: real time     34.3094

 eigenvalue-minimisations  :  5440
 total energy-change (2. order) : 0.3001833E+00  (-0.4827538E-01)
 number of electron     755.9999896 magnetization 
 augmentation part      -85.6994706 magnetization 

 Broyden mixing:
  rms(total) = 0.21922E+01    rms(broyden)= 0.21922E+01
  rms(prec ) = 0.25402E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5023
  9.2734  2.3474  2.3474  0.7237  0.7237  0.6988  0.6988  0.4149  0.4149  0.2745
  0.2745  0.1866  0.1866  0.1758  0.1758  0.1379  0.1379  0.1434  0.1084  0.1084
  0.1131  0.1131  0.0983  0.0983  0.0903  0.0721  0.0721  0.0804  0.0804  0.0729
  0.0729  0.0660  0.0660  0.0662  0.0561  0.0561  0.0536  0.0449  0.0449  0.0395
  0.0437  0.0437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159640.26993688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       860.41682696
  PAW double counting   =     58303.48206103   -57323.68941842
  entropy T*S    EENTRO =        -5.81180403
  eigenvalues    EBANDS =     -8970.28953698
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -568.34651695 eV

  energy without entropy =     -562.53471292  energy(sigma->0) =     -565.44061493


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




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


    POTLOK:  cpu time      0.3986: real time      0.4109
    SETDIJ:  cpu time      0.0489: real time      0.0489
     EDDAV:  cpu time     33.8274: real time     33.8823
       DOS:  cpu time      0.0076: real time      0.0076
    CHARGE:  cpu time      0.2309: real time      0.2314
    MIXING:  cpu time      0.0154: real time      0.0154
    --------------------------------------------
      LOOP:  cpu time     34.5288: real time     34.5965

 eigenvalue-minimisations  :  5504
 total energy-change (2. order) : 0.2573017E+00  (-0.5734197E-01)
 number of electron     755.9999892 magnetization 
 augmentation part      -84.7646204 magnetization 

 Broyden mixing:
  rms(total) = 0.22167E+01    rms(broyden)= 0.22167E+01
  rms(prec ) = 0.25493E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4943
  9.2714  2.3748  2.3748  0.7235  0.7235  0.6548  0.6548  0.4334  0.4334  0.2794
  0.2794  0.2713  0.1866  0.1866  0.1379  0.1379  0.1507  0.1507  0.1084  0.1084
  0.0983  0.0983  0.1134  0.1134  0.0721  0.0721  0.0804  0.0804  0.0873  0.0731
  0.0731  0.0660  0.0660  0.0679  0.0679  0.0561  0.0561  0.0537  0.0449  0.0449
  0.0395  0.0437  0.0437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159610.94138502
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       859.85980561
  PAW double counting   =     58234.28746397   -57252.93821221
  entropy T*S    EENTRO =        -5.99211017
  eigenvalues    EBANDS =     -9000.18006877
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -568.08921522 eV

  energy without entropy =     -562.09710504  energy(sigma->0) =     -565.09316013


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




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


    POTLOK:  cpu time      0.3889: real time      0.3990
    SETDIJ:  cpu time      0.0367: real time      0.0367
     EDDAV:  cpu time     33.3185: real time     33.3980
       DOS:  cpu time      0.0079: real time      0.0079
    CHARGE:  cpu time      0.2574: real time      0.2574
    MIXING:  cpu time      0.0159: real time      0.0159
    --------------------------------------------
      LOOP:  cpu time     34.0254: real time     34.1149

 eigenvalue-minimisations  :  5408
 total energy-change (2. order) : 0.2110951E+00  (-0.3576150E-01)
 number of electron     755.9999893 magnetization 
 augmentation part      -85.1042749 magnetization 

 Broyden mixing:
  rms(total) = 0.20098E+01    rms(broyden)= 0.20098E+01
  rms(prec ) = 0.23168E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5007
  9.1550  2.3849  2.3849  0.8268  0.8268  0.7338  0.7338  0.5177  0.4452  0.4452
  0.2765  0.2765  0.2326  0.1866  0.1866  0.1379  0.1379  0.1521  0.1521  0.1084
  0.1084  0.0983  0.0983  0.1122  0.1122  0.0721  0.0721  0.0804  0.0804  0.0889
  0.0839  0.0710  0.0710  0.0660  0.0660  0.0663  0.0562  0.0562  0.0536  0.0449
  0.0449  0.0395  0.0437  0.0437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159615.83427274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       859.87949107
  PAW double counting   =     58232.30539290   -57250.93968155
  entropy T*S    EENTRO =        -5.99461592
  eigenvalues    EBANDS =     -8995.10972530
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -567.87812016 eV

  energy without entropy =     -561.88350425  energy(sigma->0) =     -564.88081220


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




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


    POTLOK:  cpu time      0.3845: real time      0.3955
    SETDIJ:  cpu time      0.0381: real time      0.0381
     EDDAV:  cpu time     34.5699: real time     34.6034
       DOS:  cpu time      0.0450: real time      0.0450
    CHARGE:  cpu time      0.2205: real time      0.2206
    MIXING:  cpu time      0.0151: real time      0.0151
    --------------------------------------------
      LOOP:  cpu time     35.2732: real time     35.3177

 eigenvalue-minimisations  :  5648
 total energy-change (2. order) : 0.2555405E+00  (-0.1783193E+00)
 number of electron     755.9999895 magnetization 
 augmentation part      -84.9864177 magnetization 

 Broyden mixing:
  rms(total) = 0.18754E+01    rms(broyden)= 0.18753E+01
  rms(prec ) = 0.21979E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4677
  9.3832  2.2658  0.8848  0.8848  0.6237  0.6237  0.5007  0.5007  0.2408  0.2408
  0.2037  0.2037  0.1541  0.1541  0.1158  0.1158  0.0915  0.0915  0.0991  0.0991
  0.0902  0.0902  0.0941  0.0941  0.0697  0.0697  0.0716  0.0716  0.0660  0.0597
  0.0597  0.0353  0.0353  0.0479  0.0479  0.0415  0.0415  0.0553  0.0426  0.0474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159602.08988632
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       859.53025278
  PAW double counting   =     58163.27678165   -57180.82017620
  entropy T*S    EENTRO =        -6.03381250
  eigenvalues    EBANDS =     -9009.30103045
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -567.62257966 eV

  energy without entropy =     -561.58876716  energy(sigma->0) =     -564.60567341


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




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


    POTLOK:  cpu time      0.4041: real time      0.4055
    SETDIJ:  cpu time      0.0383: real time      0.0383
     EDDAV:  cpu time     34.3809: real time     34.4375
       DOS:  cpu time      0.0103: real time      0.0103
    CHARGE:  cpu time      0.2255: real time      0.2256
    MIXING:  cpu time      0.0153: real time      0.0153
    --------------------------------------------
      LOOP:  cpu time     35.0743: real time     35.1324

 eigenvalue-minimisations  :  5728
 total energy-change (2. order) :-0.9981703E+01  (-0.3204111E+00)
 number of electron     755.9999871 magnetization 
 augmentation part      -80.5624265 magnetization 

 Broyden mixing:
  rms(total) = 0.10290E+02    rms(broyden)= 0.10290E+02
  rms(prec ) = 0.11955E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4563
  9.3360  2.2944  0.9780  0.7065  0.7065  0.6330  0.6330  0.2932  0.2932  0.2253
  0.2253  0.1534  0.1534  0.1664  0.1203  0.1203  0.1176  0.0935  0.0935  0.0951
  0.0951  0.0932  0.0822  0.0822  0.0682  0.0682  0.0706  0.0706  0.0700  0.0700
  0.0619  0.0619  0.0300  0.0325  0.0455  0.0455  0.0412  0.0412  0.0478  0.0478
  0.0463

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159550.04452228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       858.50691329
  PAW double counting   =     58072.71077021   -57086.61525294
  entropy T*S    EENTRO =        -2.55612652
  eigenvalues    EBANDS =     -9077.42135536
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -577.60428223 eV

  energy without entropy =     -575.04815570  energy(sigma->0) =     -576.32621897


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




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


    POTLOK:  cpu time      0.4444: real time      0.4551
    SETDIJ:  cpu time      0.0347: real time      0.0347
     EDDAV:  cpu time     34.6779: real time     34.7741
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      0.2674: real time      0.2674
    MIXING:  cpu time      0.0138: real time      0.0138
    --------------------------------------------
      LOOP:  cpu time     35.4466: real time     35.5536

 eigenvalue-minimisations  :  5840
 total energy-change (2. order) : 0.7181002E+01  (-0.2553862E+00)
 number of electron     755.9999886 magnetization 
 augmentation part      -83.0185801 magnetization 

 Broyden mixing:
  rms(total) = 0.64217E+01    rms(broyden)= 0.64216E+01
  rms(prec ) = 0.74856E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4555
  9.2666  2.4811  1.0063  0.7725  0.7725  0.6744  0.6744  0.2489  0.2489  0.1920
  0.1920  0.2183  0.1719  0.1719  0.1783  0.1020  0.1020  0.1088  0.1088  0.0983
  0.0983  0.0821  0.0821  0.0904  0.0761  0.0761  0.0764  0.0764  0.0300  0.0300
  0.0704  0.0704  0.0608  0.0608  0.0478  0.0478  0.0416  0.0416  0.0405  0.0486
  0.0486  0.0455

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159581.63930047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       859.17549083
  PAW double counting   =     58154.23739999   -57170.14848683
  entropy T*S    EENTRO =        -4.73803820
  eigenvalues    EBANDS =     -9035.12563692
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -570.42328022 eV

  energy without entropy =     -565.68524202  energy(sigma->0) =     -568.05426112


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




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


    POTLOK:  cpu time      0.4669: real time      0.4772
    SETDIJ:  cpu time      0.0343: real time      0.0343
     EDDAV:  cpu time     34.5190: real time     34.5572
       DOS:  cpu time      0.0077: real time      0.0077
    CHARGE:  cpu time      0.2288: real time      0.2288
    MIXING:  cpu time      0.0154: real time      0.0154
    --------------------------------------------
      LOOP:  cpu time     35.2721: real time     35.3207

 eigenvalue-minimisations  :  5824
 total energy-change (2. order) : 0.2222783E+01  (-0.2447979E+00)
 number of electron     755.9999895 magnetization 
 augmentation part      -84.9591551 magnetization 

 Broyden mixing:
  rms(total) = 0.29589E+01    rms(broyden)= 0.29588E+01
  rms(prec ) = 0.34919E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4626
  9.1360  2.5708  1.5844  0.7231  0.7231  0.7009  0.7009  0.3199  0.2812  0.2812
  0.2118  0.2118  0.1542  0.1542  0.1269  0.1269  0.1208  0.1208  0.1095  0.1095
  0.0953  0.0953  0.1018  0.0814  0.0814  0.0691  0.0691  0.0746  0.0746  0.0304
  0.0304  0.0700  0.0642  0.0642  0.0467  0.0467  0.0612  0.0417  0.0417  0.0416
  0.0487  0.0487  0.0454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159612.45024520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       859.68285148
  PAW double counting   =     58181.90592005   -57199.27235818
  entropy T*S    EENTRO =        -5.64777447
  eigenvalues    EBANDS =     -9000.23418186
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -568.20049679 eV

  energy without entropy =     -562.55272232  energy(sigma->0) =     -565.37660956


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




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


    POTLOK:  cpu time      0.4286: real time      0.4403
    SETDIJ:  cpu time      0.0344: real time      0.0344
     EDDAV:  cpu time     34.8009: real time     34.8805
       DOS:  cpu time      0.0532: real time      0.0534
    CHARGE:  cpu time      0.2534: real time      0.2534
    MIXING:  cpu time      0.0151: real time      0.0151
    --------------------------------------------
      LOOP:  cpu time     35.5856: real time     35.6771

 eigenvalue-minimisations  :  5872
 total energy-change (2. order) : 0.9258023E+00  (-0.2861673E+00)
 number of electron     755.9999893 magnetization 
 augmentation part      -85.1953589 magnetization 

 Broyden mixing:
  rms(total) = 0.18378E+01    rms(broyden)= 0.18377E+01
  rms(prec ) = 0.21145E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4664
  9.0685  2.3162  1.8876  0.7443  0.7550  0.7550  0.7045  0.7045  0.2344  0.2344
  0.2114  0.2114  0.2391  0.2211  0.1447  0.1447  0.1092  0.1092  0.1020  0.1020
  0.0910  0.0910  0.1029  0.1029  0.0983  0.0705  0.0705  0.0262  0.0316  0.0739
  0.0701  0.0701  0.0668  0.0668  0.0488  0.0488  0.0630  0.0630  0.0417  0.0417
  0.0416  0.0485  0.0485  0.0454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159609.29629380
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       859.47683005
  PAW double counting   =     58180.61850122   -57197.27019498
  entropy T*S    EENTRO =        -6.05828147
  eigenvalues    EBANDS =     -9002.56054694
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -567.27469454 eV

  energy without entropy =     -561.21641307  energy(sigma->0) =     -564.24555380


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




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


    POTLOK:  cpu time      0.3723: real time      0.3840
    SETDIJ:  cpu time      0.0349: real time      0.0349
     EDDAV:  cpu time     32.3787: real time     32.4109
       DOS:  cpu time      0.0082: real time      0.0082
    CHARGE:  cpu time      0.2309: real time      0.2309
    MIXING:  cpu time      0.0149: real time      0.0149
    --------------------------------------------
      LOOP:  cpu time     33.0399: real time     33.0837

 eigenvalue-minimisations  :  5296
 total energy-change (2. order) : 0.8064135E-01  (-0.9945290E-01)
 number of electron     755.9999894 magnetization 
 augmentation part      -84.9979599 magnetization 

 Broyden mixing:
  rms(total) = 0.23520E+01    rms(broyden)= 0.23520E+01
  rms(prec ) = 0.27357E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4161
  8.9288  2.0415  1.2703  0.5953  0.5953  0.2699  0.2699  0.2182  0.1858  0.1427
  0.1427  0.1396  0.1396  0.1313  0.0932  0.0932  0.0988  0.0988  0.0753  0.0753
  0.0835  0.0835  0.0762  0.0646  0.0646  0.0570  0.0570  0.0630  0.0243  0.0550
  0.0506  0.0506  0.0405  0.0405  0.0367  0.0367  0.0366  0.0395  0.0395  0.0394

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159604.66147496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       859.28103493
  PAW double counting   =     58080.40103364   -57096.19770615
  entropy T*S    EENTRO =        -6.04011293
  eigenvalues    EBANDS =     -9007.79211910
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -567.19405319 eV

  energy without entropy =     -561.15394026  energy(sigma->0) =     -564.17399673


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




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


    POTLOK:  cpu time      0.4011: real time      0.4138
    SETDIJ:  cpu time      0.0386: real time      0.0386
     EDDAV:  cpu time     33.6376: real time     33.7499
       DOS:  cpu time      0.0094: real time      0.0094
    CHARGE:  cpu time      0.2705: real time      0.2705
    MIXING:  cpu time      0.0148: real time      0.0148
    --------------------------------------------
      LOOP:  cpu time     34.3720: real time     34.4971

 eigenvalue-minimisations  :  5456
 total energy-change (2. order) : 0.4321599E-01  (-0.2682864E-01)
 number of electron     755.9999893 magnetization 
 augmentation part      -85.0232664 magnetization 

 Broyden mixing:
  rms(total) = 0.22724E+01    rms(broyden)= 0.22724E+01
  rms(prec ) = 0.26544E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4257
  8.9331  2.0756  1.1658  0.8261  0.6914  0.6914  0.2441  0.2441  0.2027  0.1503
  0.1503  0.1263  0.1263  0.1395  0.1395  0.0872  0.0872  0.1013  0.1013  0.0725
  0.0725  0.0851  0.0548  0.0548  0.0619  0.0619  0.0710  0.0643  0.0620  0.0620
  0.0519  0.0519  0.0253  0.0552  0.0426  0.0426  0.0319  0.0319  0.0339  0.0396
  0.0396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159610.71405456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       859.35527699
  PAW double counting   =     58087.60645272   -57103.25714528
  entropy T*S    EENTRO =        -6.02893633
  eigenvalues    EBANDS =     -9001.92772212
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -567.15083720 eV

  energy without entropy =     -561.12190087  energy(sigma->0) =     -564.13636903


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




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


    POTLOK:  cpu time      0.4362: real time      0.4455
    SETDIJ:  cpu time      0.0374: real time      0.0374
     EDDAV:  cpu time     32.2072: real time     32.2306
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      0.2268: real time      0.2268
    MIXING:  cpu time      0.0157: real time      0.0157
    --------------------------------------------
      LOOP:  cpu time     32.9322: real time     32.9650

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) : 0.2913179E+00  (-0.3202486E-01)
 number of electron     755.9999895 magnetization 
 augmentation part      -85.3301919 magnetization 

 Broyden mixing:
  rms(total) = 0.14657E+01    rms(broyden)= 0.14657E+01
  rms(prec ) = 0.17122E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4345
  8.9304  2.1966  1.1202  1.1202  0.6641  0.6641  0.3779  0.3779  0.2030  0.2030
  0.1466  0.1466  0.1451  0.1451  0.1229  0.1229  0.0914  0.0914  0.0995  0.0995
  0.0945  0.0742  0.0742  0.0715  0.0715  0.0581  0.0581  0.0613  0.0613  0.0624
  0.0254  0.0492  0.0492  0.0331  0.0331  0.0414  0.0414  0.0373  0.0394  0.0394
  0.0471  0.0564

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159611.19929389
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       859.35297540
  PAW double counting   =     58077.83508140   -57093.44089901
  entropy T*S    EENTRO =        -6.19410682
  eigenvalues    EBANDS =     -9001.02856776
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -566.85951930 eV

  energy without entropy =     -560.66541249  energy(sigma->0) =     -563.76246589


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




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


    POTLOK:  cpu time      0.4799: real time      0.4976
    SETDIJ:  cpu time      0.0341: real time      0.0341
     EDDAV:  cpu time     32.1022: real time     32.2736
       DOS:  cpu time      0.0169: real time      0.0169
    CHARGE:  cpu time      0.2866: real time      0.2870
    MIXING:  cpu time      0.0160: real time      0.0160
    --------------------------------------------
      LOOP:  cpu time     32.9358: real time     33.1253

 eigenvalue-minimisations  :  5280
 total energy-change (2. order) : 0.1609353E+00  (-0.2880997E-01)
 number of electron     755.9999895 magnetization 
 augmentation part      -85.2555118 magnetization 

 Broyden mixing:
  rms(total) = 0.11679E+01    rms(broyden)= 0.11679E+01
  rms(prec ) = 0.13783E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4472
  8.8886  2.3729  1.2727  1.2727  0.7239  0.7239  0.4913  0.3446  0.3446  0.2330
  0.1877  0.1450  0.1450  0.1213  0.1213  0.1360  0.1360  0.0830  0.0830  0.1015
  0.1015  0.1013  0.0781  0.0781  0.0558  0.0558  0.0723  0.0723  0.0617  0.0617
  0.0254  0.0608  0.0456  0.0456  0.0340  0.0340  0.0484  0.0484  0.0539  0.0385
  0.0385  0.0410  0.0491

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159605.02098473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       859.18951430
  PAW double counting   =     58028.79798978   -57043.71456272
  entropy T*S    EENTRO =        -6.25733421
  eigenvalues    EBANDS =     -9007.50849780
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -566.69858401 eV

  energy without entropy =     -560.44124980  energy(sigma->0) =     -563.56991690


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




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


    POTLOK:  cpu time      0.4274: real time      0.4387
    SETDIJ:  cpu time      0.0344: real time      0.0345
     EDDAV:  cpu time     31.6285: real time     31.6753
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      0.2466: real time      0.2466
    MIXING:  cpu time      0.0157: real time      0.0157
    --------------------------------------------
      LOOP:  cpu time     32.3613: real time     32.4194

 eigenvalue-minimisations  :  5168
 total energy-change (2. order) : 0.9971673E-01  (-0.1405517E-01)
 number of electron     755.9999893 magnetization 
 augmentation part      -85.1590706 magnetization 

 Broyden mixing:
  rms(total) = 0.98660E+00    rms(broyden)= 0.98659E+00
  rms(prec ) = 0.11611E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4597
  8.7857  2.1836  2.1836  1.1261  0.7195  0.7195  0.6274  0.4644  0.4644  0.2334
  0.1724  0.1724  0.1430  0.1430  0.1443  0.1443  0.1141  0.1141  0.1117  0.1117
  0.0992  0.0820  0.0820  0.0729  0.0729  0.0735  0.0735  0.0623  0.0623  0.0542
  0.0542  0.0620  0.0519  0.0519  0.0244  0.0413  0.0413  0.0336  0.0336  0.0383
  0.0383  0.0371  0.0512  0.0552

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159599.83053772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       859.04876540
  PAW double counting   =     57993.73564589   -57008.00917647
  entropy T*S    EENTRO =        -6.28829357
  eigenvalues    EBANDS =     -9013.07056219
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -566.59886728 eV

  energy without entropy =     -560.31057371  energy(sigma->0) =     -563.45472050


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




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


    POTLOK:  cpu time      0.3825: real time      0.3954
    SETDIJ:  cpu time      0.0346: real time      0.0346
     EDDAV:  cpu time     31.7127: real time     31.7500
       DOS:  cpu time      0.0083: real time      0.0083
    CHARGE:  cpu time      0.2802: real time      0.2803
    MIXING:  cpu time      0.0156: real time      0.0156
    --------------------------------------------
      LOOP:  cpu time     32.4339: real time     32.4840

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.6110187E-01  (-0.9325373E-02)
 number of electron     755.9999892 magnetization 
 augmentation part      -85.1654358 magnetization 

 Broyden mixing:
  rms(total) = 0.99687E+00    rms(broyden)= 0.99686E+00
  rms(prec ) = 0.11479E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3573
  7.0583  1.3650  1.3650  0.6752  0.6752  0.2919  0.2919  0.2184  0.2184  0.1995
  0.1128  0.1128  0.0971  0.0971  0.1062  0.1062  0.0935  0.0935  0.0744  0.0744
  0.0787  0.0787  0.0611  0.0611  0.0690  0.0459  0.0459  0.0234  0.0296  0.0296
  0.0579  0.0554  0.0436  0.0436  0.0469  0.0469  0.0350  0.0350  0.0381  0.0381

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159602.86575496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       859.06419215
  PAW double counting   =     57985.19545868   -56999.07576065
  entropy T*S    EENTRO =        -6.29493921
  eigenvalues    EBANDS =     -9010.37625280
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -566.53776541 eV

  energy without entropy =     -560.24282620  energy(sigma->0) =     -563.39029581


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




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


    POTLOK:  cpu time      0.4479: real time      0.4613
    SETDIJ:  cpu time      0.0381: real time      0.0381
     EDDAV:  cpu time     32.1991: real time     32.2688
       DOS:  cpu time      0.0080: real time      0.0080
    CHARGE:  cpu time      0.2296: real time      0.2296
    MIXING:  cpu time      0.0149: real time      0.0149
    --------------------------------------------
      LOOP:  cpu time     32.9376: real time     33.0207

 eigenvalue-minimisations  :  5168
 total energy-change (2. order) : 0.5813688E-01  (-0.1210534E-01)
 number of electron     755.9999892 magnetization 
 augmentation part      -84.8530008 magnetization 

 Broyden mixing:
  rms(total) = 0.77782E+00    rms(broyden)= 0.77780E+00
  rms(prec ) = 0.90231E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3902
  6.3759  3.5309  1.2550  0.6054  0.6051  0.6051  0.2672  0.2672  0.2075  0.2075
  0.1400  0.1400  0.1084  0.1084  0.0874  0.0874  0.0966  0.0966  0.0824  0.0824
  0.0845  0.0658  0.0658  0.0770  0.0770  0.0439  0.0439  0.0239  0.0539  0.0539
  0.0297  0.0297  0.0425  0.0425  0.0574  0.0550  0.0509  0.0346  0.0346  0.0385
  0.0385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159601.02585010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       859.01646133
  PAW double counting   =     57972.03073981   -56985.46645756
  entropy T*S    EENTRO =        -6.44261226
  eigenvalues    EBANDS =     -9012.40720113
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -566.47962853 eV

  energy without entropy =     -560.03701627  energy(sigma->0) =     -563.25832240


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




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


    POTLOK:  cpu time      0.4018: real time      0.4141
    SETDIJ:  cpu time      0.0377: real time      0.0377
     EDDAV:  cpu time     31.5463: real time     31.5867
       DOS:  cpu time      0.0094: real time      0.0094
    CHARGE:  cpu time      0.2248: real time      0.2248
    MIXING:  cpu time      0.0154: real time      0.0154
    --------------------------------------------
      LOOP:  cpu time     32.2355: real time     32.2880

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.8159016E-01  (-0.7380607E-02)
 number of electron     755.9999892 magnetization 
 augmentation part      -84.9195434 magnetization 

 Broyden mixing:
  rms(total) = 0.61048E+00    rms(broyden)= 0.61047E+00
  rms(prec ) = 0.70058E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4077
  6.3821  2.7107  2.7107  0.6563  0.6563  0.6440  0.3437  0.3437  0.2278  0.2278
  0.1533  0.1417  0.1417  0.1071  0.1071  0.0860  0.0860  0.1111  0.0916  0.0916
  0.0778  0.0778  0.0831  0.0462  0.0462  0.0249  0.0249  0.0617  0.0617  0.0508
  0.0508  0.0620  0.0620  0.0318  0.0318  0.0514  0.0514  0.0520  0.0393  0.0393
  0.0387  0.0394

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159599.74416119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       858.86617306
  PAW double counting   =     57890.34464768   -56902.86774129
  entropy T*S    EENTRO =        -6.44536410
  eigenvalues    EBANDS =     -9014.36688390
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -566.39803837 eV

  energy without entropy =     -559.95267427  energy(sigma->0) =     -563.17535632


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




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


    POTLOK:  cpu time      0.3981: real time      0.4074
    SETDIJ:  cpu time      0.0372: real time      0.0387
     EDDAV:  cpu time     33.1994: real time     33.3225
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      0.2291: real time      0.2294
    MIXING:  cpu time      0.0150: real time      0.0150
    --------------------------------------------
      LOOP:  cpu time     33.8873: real time     34.0214

 eigenvalue-minimisations  :  5392
 total energy-change (2. order) : 0.4369395E-01  (-0.5446793E-02)
 number of electron     755.9999890 magnetization 
 augmentation part      -84.8229345 magnetization 

 Broyden mixing:
  rms(total) = 0.48357E+00    rms(broyden)= 0.48356E+00
  rms(prec ) = 0.55764E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4335
  7.2128  2.7143  2.7143  0.7315  0.7315  0.7085  0.3984  0.3984  0.3227  0.3227
  0.1990  0.1494  0.1494  0.1023  0.1023  0.1076  0.1076  0.0841  0.0841  0.0967
  0.0967  0.0803  0.0803  0.0838  0.0611  0.0611  0.0711  0.0222  0.0425  0.0425
  0.0544  0.0544  0.0296  0.0296  0.0339  0.0339  0.0544  0.0544  0.0518  0.0434
  0.0434  0.0383  0.0383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159600.97924255
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       858.86905997
  PAW double counting   =     57876.98383055   -56888.98966627
  entropy T*S    EENTRO =        -6.48162668
  eigenvalues    EBANDS =     -9013.57199081
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -566.35434442 eV

  energy without entropy =     -559.87271773  energy(sigma->0) =     -563.11353108


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




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


    POTLOK:  cpu time      0.4067: real time      0.4415
    SETDIJ:  cpu time      0.0392: real time      0.0392
     EDDAV:  cpu time     32.2255: real time     32.2539
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      0.2270: real time      0.2270
    MIXING:  cpu time      0.0153: real time      0.0153
    --------------------------------------------
      LOOP:  cpu time     32.9225: real time     32.9857

 eigenvalue-minimisations  :  5280
 total energy-change (2. order) : 0.9267601E-02  (-0.3019818E-02)
 number of electron     755.9999891 magnetization 
 augmentation part      -84.9933494 magnetization 

 Broyden mixing:
  rms(total) = 0.39550E+00    rms(broyden)= 0.39550E+00
  rms(prec ) = 0.45724E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4885
  7.1950  3.8042  3.8042  0.8594  0.8594  0.6325  0.5530  0.5530  0.2936  0.2936
  0.2619  0.2227  0.1483  0.1483  0.1100  0.1100  0.1005  0.1005  0.0871  0.0871
  0.0928  0.0815  0.0815  0.0797  0.0797  0.0551  0.0551  0.0631  0.0631  0.0586
  0.0586  0.0425  0.0425  0.0238  0.0526  0.0511  0.0422  0.0422  0.0288  0.0304
  0.0359  0.0359  0.0345  0.0372

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159605.47968457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       858.99648183
  PAW double counting   =     57925.29089098   -56937.55624088
  entropy T*S    EENTRO =        -6.42407339
  eigenvalues    EBANDS =     -9008.98774216
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -566.34507682 eV

  energy without entropy =     -559.92100342  energy(sigma->0) =     -563.13304012


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




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


    POTLOK:  cpu time      0.4263: real time      0.4279
    SETDIJ:  cpu time      0.0344: real time      0.0344
     EDDAV:  cpu time     30.9841: real time     31.0636
       DOS:  cpu time      0.0133: real time      0.0133
    CHARGE:  cpu time      0.2549: real time      0.2549
    MIXING:  cpu time      0.0151: real time      0.0151
    --------------------------------------------
      LOOP:  cpu time     31.7281: real time     31.8092

 eigenvalue-minimisations  :  5040
 total energy-change (2. order) : 0.2575962E-02  (-0.6132806E-02)
 number of electron     755.9999890 magnetization 
 augmentation part      -85.0585308 magnetization 

 Broyden mixing:
  rms(total) = 0.51128E+00    rms(broyden)= 0.51127E+00
  rms(prec ) = 0.59157E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3825
  4.3697  4.3697  1.0358  1.0358  0.7733  0.7733  0.3279  0.2189  0.2189  0.1862
  0.1474  0.1474  0.1243  0.1243  0.0951  0.0951  0.0996  0.0996  0.0788  0.0605
  0.0605  0.0675  0.0675  0.0649  0.0649  0.0450  0.0450  0.0232  0.0432  0.0432
  0.0506  0.0506  0.0311  0.0311  0.0357  0.0357  0.0359  0.0359  0.0440  0.0440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159609.71931983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       859.00763301
  PAW double counting   =     57865.49520849   -56877.08169962
  entropy T*S    EENTRO =        -6.40459348
  eigenvalues    EBANDS =     -9005.45502081
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -566.34250085 eV

  energy without entropy =     -559.93790737  energy(sigma->0) =     -563.14020411


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




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


    POTLOK:  cpu time      0.3952: real time      0.4164
    SETDIJ:  cpu time      0.0317: real time      0.0406
     EDDAV:  cpu time     30.7943: real time     30.8241
       DOS:  cpu time      0.0080: real time      0.0080
    CHARGE:  cpu time      0.2503: real time      0.2503
    MIXING:  cpu time      0.0144: real time      0.0144
    --------------------------------------------
      LOOP:  cpu time     31.4940: real time     31.5539

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.4142760E-02  (-0.8933400E-02)
 number of electron     755.9999889 magnetization 
 augmentation part      -84.7146167 magnetization 

 Broyden mixing:
  rms(total) = 0.55022E+00    rms(broyden)= 0.55020E+00
  rms(prec ) = 0.64186E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3819
  4.3830  4.3830  1.0810  1.0810  0.8103  0.8103  0.3766  0.2217  0.2217  0.2058
  0.2058  0.1206  0.1206  0.1197  0.0995  0.0995  0.0962  0.0962  0.0617  0.0617
  0.0764  0.0715  0.0715  0.0652  0.0613  0.0613  0.0229  0.0487  0.0487  0.0431
  0.0431  0.0506  0.0506  0.0303  0.0303  0.0332  0.0363  0.0363  0.0386  0.0386
  0.0443

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159605.30199861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       858.88846292
  PAW double counting   =     57843.16768740   -56854.03892658
  entropy T*S    EENTRO =        -6.51696902
  eigenvalues    EBANDS =     -9010.36019110
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -566.34664361 eV

  energy without entropy =     -559.82967459  energy(sigma->0) =     -563.08815910


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




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


    POTLOK:  cpu time      0.5836: real time      0.5958
    SETDIJ:  cpu time      0.0337: real time      0.0337
     EDDAV:  cpu time     31.4356: real time     31.5145
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      0.2247: real time      0.2249
    MIXING:  cpu time      0.0146: real time      0.0146
    --------------------------------------------
      LOOP:  cpu time     32.3011: real time     32.3924

 eigenvalue-minimisations  :  5152
 total energy-change (2. order) : 0.2356089E-01  (-0.3290643E-02)
 number of electron     755.9999890 magnetization 
 augmentation part      -84.8114679 magnetization 

 Broyden mixing:
  rms(total) = 0.37132E+00    rms(broyden)= 0.37131E+00
  rms(prec ) = 0.43402E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4055
  4.7100  4.7100  1.3170  1.3170  0.7286  0.7286  0.5211  0.2956  0.2363  0.2363
  0.2531  0.1331  0.1331  0.1167  0.0972  0.0972  0.0962  0.0962  0.0804  0.0804
  0.0655  0.0655  0.0750  0.0229  0.0572  0.0572  0.0422  0.0422  0.0620  0.0620
  0.0438  0.0438  0.0536  0.0536  0.0309  0.0309  0.0349  0.0349  0.0372  0.0372
  0.0466  0.0466

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159605.02381068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       858.90038080
  PAW double counting   =     57850.11035305   -56861.13568536
  entropy T*S    EENTRO =        -6.49257981
  eigenvalues    EBANDS =     -9010.49703211
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -566.32308273 eV

  energy without entropy =     -559.83050292  energy(sigma->0) =     -563.07679282


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




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


    POTLOK:  cpu time      0.4417: real time      0.4541
    SETDIJ:  cpu time      0.0347: real time      0.0347
     EDDAV:  cpu time     30.7470: real time     30.7963
       DOS:  cpu time      0.0083: real time      0.0083
    CHARGE:  cpu time      0.2305: real time      0.2305
    MIXING:  cpu time      0.0155: real time      0.0155
    --------------------------------------------
      LOOP:  cpu time     31.4777: real time     31.5394

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.9037857E-02  (-0.1944113E-02)
 number of electron     755.9999888 magnetization 
 augmentation part      -84.8822703 magnetization 

 Broyden mixing:
  rms(total) = 0.29786E+00    rms(broyden)= 0.29786E+00
  rms(prec ) = 0.34387E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4567
  4.7278  4.7278  3.3973  1.1086  1.1086  0.8313  0.4983  0.4530  0.2223  0.2223
  0.2232  0.1568  0.1568  0.1005  0.1005  0.1218  0.1129  0.0944  0.0772  0.0772
  0.0782  0.0646  0.0646  0.0683  0.0683  0.0229  0.0435  0.0435  0.0590  0.0590
  0.0469  0.0469  0.0519  0.0519  0.0345  0.0345  0.0323  0.0323  0.0365  0.0365
  0.0541  0.0453  0.0453

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159608.56054227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       858.96113643
  PAW double counting   =     57844.73870276   -56855.48718680
  entropy T*S    EENTRO =        -6.48474453
  eigenvalues    EBANDS =     -9007.29670184
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -566.31404487 eV

  energy without entropy =     -559.82930034  energy(sigma->0) =     -563.07167260


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




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


    POTLOK:  cpu time      0.3945: real time      0.4065
    SETDIJ:  cpu time      0.0347: real time      0.0347
     EDDAV:  cpu time     32.7400: real time     32.8588
       DOS:  cpu time      0.0093: real time      0.0093
    CHARGE:  cpu time      0.2321: real time      0.2325
    MIXING:  cpu time      0.0152: real time      0.0152
    --------------------------------------------
      LOOP:  cpu time     33.4259: real time     33.5570

 eigenvalue-minimisations  :  5392
 total energy-change (2. order) :-0.3505944E-02  (-0.2976569E-02)
 number of electron     755.9999889 magnetization 
 augmentation part      -84.9619782 magnetization 

 Broyden mixing:
  rms(total) = 0.32515E+00    rms(broyden)= 0.32514E+00
  rms(prec ) = 0.37618E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4949
  5.3891  5.3891  3.1859  1.1089  1.1089  1.0786  0.8141  0.4652  0.4652  0.2220
  0.2220  0.2326  0.1539  0.1539  0.1187  0.1031  0.1031  0.0842  0.0842  0.0857
  0.0857  0.0644  0.0644  0.0789  0.0714  0.0714  0.0605  0.0605  0.0507  0.0507
  0.0230  0.0431  0.0431  0.0293  0.0293  0.0488  0.0488  0.0503  0.0353  0.0353
  0.0371  0.0371  0.0439  0.0439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159611.83222424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       859.03719064
  PAW double counting   =     57843.17273826   -56853.77797647
  entropy T*S    EENTRO =        -6.45912429
  eigenvalues    EBANDS =     -9004.27344609
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -566.31755081 eV

  energy without entropy =     -559.85842652  energy(sigma->0) =     -563.08798867


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




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


    POTLOK:  cpu time      0.3722: real time      0.3844
    SETDIJ:  cpu time      0.0391: real time      0.0391
     EDDAV:  cpu time     32.4215: real time     32.5276
       DOS:  cpu time      0.0550: real time      0.0621
    CHARGE:  cpu time      0.2587: real time      0.2588
    MIXING:  cpu time      0.0153: real time      0.0153
    --------------------------------------------
      LOOP:  cpu time     33.1617: real time     33.2873

 eigenvalue-minimisations  :  5232
 total energy-change (2. order) : 0.6611849E-02  (-0.1527629E-02)
 number of electron     755.9999889 magnetization 
 augmentation part      -84.8677686 magnetization 

 Broyden mixing:
  rms(total) = 0.24985E+00    rms(broyden)= 0.24985E+00
  rms(prec ) = 0.28926E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3859
  4.3981  4.3981  1.9936  0.6117  0.6117  0.4107  0.3413  0.3413  0.2009  0.2009
  0.1342  0.1342  0.1449  0.1148  0.0964  0.0964  0.0377  0.0377  0.0217  0.0603
  0.0603  0.0298  0.0298  0.0302  0.0372  0.0372  0.0425  0.0425  0.0783  0.0783
  0.0764  0.0552  0.0552  0.0646  0.0646  0.0375  0.0486  0.0486  0.0655  0.0655

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159612.69879783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       859.03229573
  PAW double counting   =     57823.86031765   -56834.01424255
  entropy T*S    EENTRO =        -6.47819946
  eigenvalues    EBANDS =     -9003.82760389
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -566.31093896 eV

  energy without entropy =     -559.83273950  energy(sigma->0) =     -563.07183923


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




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


    POTLOK:  cpu time      0.4822: real time      0.4946
    SETDIJ:  cpu time      0.0385: real time      0.0385
     EDDAV:  cpu time     31.3892: real time     31.4197
       DOS:  cpu time      0.0079: real time      0.0079
    CHARGE:  cpu time      0.2705: real time      0.2707
    MIXING:  cpu time      0.0143: real time      0.0143
    --------------------------------------------
      LOOP:  cpu time     32.2026: real time     32.2457

 eigenvalue-minimisations  :  5136
 total energy-change (2. order) :-0.1397098E-01  (-0.4133331E-02)
 number of electron     755.9999888 magnetization 
 augmentation part      -84.7514374 magnetization 

 Broyden mixing:
  rms(total) = 0.39827E+00    rms(broyden)= 0.39826E+00
  rms(prec ) = 0.46107E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4635
  6.0000  6.0000  1.9478  0.7498  0.7498  0.4067  0.3659  0.3659  0.1955  0.1955
  0.1900  0.1301  0.1301  0.1060  0.1060  0.0939  0.0383  0.0383  0.0199  0.0600
  0.0600  0.0786  0.0786  0.0296  0.0296  0.0308  0.0363  0.0363  0.0425  0.0425
  0.0780  0.0754  0.0615  0.0615  0.0656  0.0656  0.0533  0.0533  0.0498  0.0456
  0.0390

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159608.50877477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       858.92310502
  PAW double counting   =     57812.77846942   -56822.72644178
  entropy T*S    EENTRO =        -6.48923934
  eigenvalues    EBANDS =     -9008.11731988
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -566.32490994 eV

  energy without entropy =     -559.83567060  energy(sigma->0) =     -563.08029027


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




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


    POTLOK:  cpu time      0.4060: real time      0.4180
    SETDIJ:  cpu time      0.0354: real time      0.0354
     EDDAV:  cpu time     30.2204: real time     30.2839
       DOS:  cpu time      0.0096: real time      0.0096
    CHARGE:  cpu time      0.2643: real time      0.2643
    MIXING:  cpu time      0.0136: real time      0.0136
    --------------------------------------------
      LOOP:  cpu time     30.9493: real time     31.0249

 eigenvalue-minimisations  :  4896
 total energy-change (2. order) : 0.9396606E-02  (-0.3399054E-02)
 number of electron     755.9999888 magnetization 
 augmentation part      -84.7785353 magnetization 

 Broyden mixing:
  rms(total) = 0.27711E+00    rms(broyden)= 0.27710E+00
  rms(prec ) = 0.31787E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4839
  6.1669  6.1669  1.4644  1.4644  1.0484  0.4681  0.4681  0.3554  0.3554  0.2074
  0.2074  0.1202  0.1202  0.1321  0.1066  0.1066  0.0922  0.0383  0.0383  0.0600
  0.0600  0.0779  0.0779  0.0811  0.0751  0.0751  0.0200  0.0622  0.0622  0.0543
  0.0543  0.0605  0.0425  0.0425  0.0297  0.0297  0.0349  0.0349  0.0345  0.0345
  0.0479  0.0436

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159612.41803592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       858.97416807
  PAW double counting   =     57766.93428799   -56776.22840820
  entropy T*S    EENTRO =        -6.49707523
  eigenvalues    EBANDS =     -9004.89574143
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -566.31551333 eV

  energy without entropy =     -559.81843811  energy(sigma->0) =     -563.06697572


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




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


    POTLOK:  cpu time      0.4267: real time      0.4378
    SETDIJ:  cpu time      0.0348: real time      0.0348
     EDDAV:  cpu time     29.9278: real time     29.9610
       DOS:  cpu time      0.0080: real time      0.0080
    CHARGE:  cpu time      0.2283: real time      0.2283
    MIXING:  cpu time      0.0162: real time      0.0162
    --------------------------------------------
      LOOP:  cpu time     30.6418: real time     30.6861

 eigenvalue-minimisations  :  4784
 total energy-change (2. order) : 0.5096597E-02  (-0.1328143E-02)
 number of electron     755.9999888 magnetization 
 augmentation part      -84.7727093 magnetization 

 Broyden mixing:
  rms(total) = 0.22246E+00    rms(broyden)= 0.22246E+00
  rms(prec ) = 0.25655E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5195
  7.5731  4.4612  3.0218  1.5639  1.0496  0.8514  0.4430  0.4430  0.3109  0.3109
  0.1929  0.1929  0.1164  0.1164  0.1236  0.1014  0.1014  0.0919  0.0833  0.0784
  0.0784  0.0384  0.0384  0.0755  0.0727  0.0580  0.0580  0.0193  0.0623  0.0623
  0.0556  0.0556  0.0432  0.0432  0.0296  0.0296  0.0301  0.0349  0.0349  0.0593
  0.0476  0.0450  0.0372

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159613.06966533
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       858.97552881
  PAW double counting   =     57758.62742852   -56767.74845617
  entropy T*S    EENTRO =        -6.50889631
  eigenvalues    EBANDS =     -9004.40164764
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -566.31041674 eV

  energy without entropy =     -559.80152043  energy(sigma->0) =     -563.05596858


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




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


    POTLOK:  cpu time      0.3818: real time      0.3928
    SETDIJ:  cpu time      0.0346: real time      0.0346
     EDDAV:  cpu time     29.6410: real time     29.7208
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      0.2583: real time      0.2583
    MIXING:  cpu time      0.0150: real time      0.0150
    --------------------------------------------
      LOOP:  cpu time     30.3395: real time     30.4303

 eigenvalue-minimisations  :  4704
 total energy-change (2. order) :-0.3395952E-02  (-0.1230307E-02)
 number of electron     755.9999889 magnetization 
 augmentation part      -84.8115979 magnetization 

 Broyden mixing:
  rms(total) = 0.27913E+00    rms(broyden)= 0.27913E+00
  rms(prec ) = 0.32021E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5614
  8.5620  4.9439  2.2354  2.2354  0.9950  0.9950  0.9681  0.5767  0.3687  0.3687
  0.1917  0.1917  0.1399  0.1399  0.1112  0.1112  0.1121  0.1121  0.0771  0.0771
  0.0728  0.0728  0.0396  0.0396  0.0589  0.0589  0.0191  0.0755  0.0730  0.0633
  0.0633  0.0610  0.0610  0.0339  0.0339  0.0316  0.0316  0.0304  0.0421  0.0421
  0.0572  0.0381  0.0453  0.0453

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159613.96693535
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       859.00908390
  PAW double counting   =     57765.18446852   -56774.27382810
  entropy T*S    EENTRO =        -6.48185172
  eigenvalues    EBANDS =     -9003.60004131
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -566.31381269 eV

  energy without entropy =     -559.83196097  energy(sigma->0) =     -563.07288683


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




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


    POTLOK:  cpu time      0.4751: real time      0.4872
    SETDIJ:  cpu time      0.0389: real time      0.0389
     EDDAV:  cpu time     29.9583: real time     29.9977
       DOS:  cpu time      0.0079: real time      0.0079
    CHARGE:  cpu time      0.2492: real time      0.2493
    MIXING:  cpu time      0.0141: real time      0.0141
    --------------------------------------------
      LOOP:  cpu time     30.7436: real time     30.7951

 eigenvalue-minimisations  :  4688
 total energy-change (2. order) : 0.5410381E-02  (-0.6822205E-03)
 number of electron     755.9999888 magnetization 
 augmentation part      -84.8217278 magnetization 

 Broyden mixing:
  rms(total) = 0.18662E+00    rms(broyden)= 0.18662E+00
  rms(prec ) = 0.21520E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4527
  8.4584  2.3070  2.3070  0.9449  0.5577  0.4425  0.4425  0.4297  0.1677  0.1387
  0.1387  0.1073  0.1073  0.1061  0.0960  0.0841  0.0841  0.0837  0.0815  0.0815
  0.0157  0.0635  0.0635  0.0710  0.0710  0.0368  0.0368  0.0579  0.0579  0.0346
  0.0346  0.0307  0.0360  0.0360  0.0436  0.0436  0.0433  0.0489  0.0551  0.0628

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159615.71400534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       859.02832189
  PAW double counting   =     57747.43624593   -56756.38176358
  entropy T*S    EENTRO =        -6.50164331
  eigenvalues    EBANDS =     -9001.99084927
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -566.30840231 eV

  energy without entropy =     -559.80675900  energy(sigma->0) =     -563.05758065


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




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


    POTLOK:  cpu time      0.4188: real time      0.4313
    SETDIJ:  cpu time      0.0383: real time      0.0383
     EDDAV:  cpu time     29.6603: real time     29.6900
       DOS:  cpu time      0.0106: real time      0.0106
    CHARGE:  cpu time      0.2551: real time      0.2552
    MIXING:  cpu time      0.0145: real time      0.0145
    --------------------------------------------
      LOOP:  cpu time     30.3977: real time     30.4400

 eigenvalue-minimisations  :  4624
 total energy-change (2. order) : 0.1114063E-02  (-0.8619845E-03)
 number of electron     755.9999889 magnetization 
 augmentation part      -84.8801410 magnetization 

 Broyden mixing:
  rms(total) = 0.16689E+00    rms(broyden)= 0.16688E+00
  rms(prec ) = 0.19490E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5128
 10.0870  2.6609  2.6609  1.1303  0.5850  0.5850  0.5337  0.4115  0.2202  0.1094
  0.1094  0.1371  0.1200  0.1200  0.1013  0.0855  0.0855  0.0939  0.0939  0.0168
  0.0792  0.0792  0.0634  0.0634  0.0377  0.0377  0.0745  0.0350  0.0350  0.0315
  0.0362  0.0362  0.0669  0.0564  0.0564  0.0446  0.0446  0.0610  0.0439  0.0483
  0.0483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159616.04523180
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       859.06568871
  PAW double counting   =     57772.14231870   -56781.33123337
  entropy T*S    EENTRO =        -6.46820413
  eigenvalues    EBANDS =     -9001.48591772
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -566.30728824 eV

  energy without entropy =     -559.83908411  energy(sigma->0) =     -563.07318618


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




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


    POTLOK:  cpu time      0.4589: real time      0.4718
    SETDIJ:  cpu time      0.0398: real time      0.0398
     EDDAV:  cpu time     29.7247: real time     29.7705
       DOS:  cpu time      0.0103: real time      0.0103
    CHARGE:  cpu time      0.2291: real time      0.2291
    MIXING:  cpu time      0.0149: real time      0.0149
    --------------------------------------------
      LOOP:  cpu time     30.4776: real time     30.5363

 eigenvalue-minimisations  :  4624
 total energy-change (2. order) : 0.2546989E-02  (-0.3848775E-03)
 number of electron     755.9999889 magnetization 
 augmentation part      -84.8600222 magnetization 

 Broyden mixing:
  rms(total) = 0.11070E+00    rms(broyden)= 0.11070E+00
  rms(prec ) = 0.12707E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5388
  9.7310  3.1828  3.1828  1.2716  1.0613  0.7658  0.4532  0.4532  0.2094  0.2094
  0.1341  0.1341  0.1008  0.1008  0.1050  0.0952  0.0839  0.0839  0.0863  0.0863
  0.0815  0.0815  0.0170  0.0629  0.0629  0.0747  0.0372  0.0372  0.0309  0.0348
  0.0348  0.0362  0.0362  0.0447  0.0447  0.0668  0.0580  0.0580  0.0421  0.0481
  0.0481  0.0596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159617.50853790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       859.07662264
  PAW double counting   =     57754.15378266   -56763.08068554
  entropy T*S    EENTRO =        -6.48750079
  eigenvalues    EBANDS =     -9000.27371372
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -566.30474126 eV

  energy without entropy =     -559.81724047  energy(sigma->0) =     -563.06099086


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




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


    POTLOK:  cpu time      0.4741: real time      0.4869
    SETDIJ:  cpu time      0.0373: real time      0.0373
     EDDAV:  cpu time     29.7453: real time     29.8119
       DOS:  cpu time      0.0078: real time      0.0078
    CHARGE:  cpu time      0.2295: real time      0.2295
    MIXING:  cpu time      0.0159: real time      0.0159
    --------------------------------------------
      LOOP:  cpu time     30.5098: real time     30.5893

 eigenvalue-minimisations  :  4736
 total energy-change (2. order) : 0.6508336E-03  (-0.2529552E-03)
 number of electron     755.9999889 magnetization 
 augmentation part      -84.8994282 magnetization 

 Broyden mixing:
  rms(total) = 0.92288E-01    rms(broyden)= 0.92285E-01
  rms(prec ) = 0.10692E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5667
  9.9127  3.2769  3.2769  1.5111  1.5111  0.8021  0.8021  0.4905  0.3428  0.2410
  0.1309  0.1309  0.0990  0.0990  0.1052  0.1052  0.0937  0.0937  0.0953  0.0167
  0.0323  0.0323  0.0674  0.0674  0.0785  0.0785  0.0785  0.0785  0.0742  0.0345
  0.0345  0.0305  0.0361  0.0361  0.0459  0.0459  0.0562  0.0562  0.0669  0.0417
  0.0478  0.0523  0.0589

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159618.76769489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       859.11536063
  PAW double counting   =     57758.97438217   -56768.01244241
  entropy T*S    EENTRO =        -6.48190308
  eigenvalues    EBANDS =     -8998.94708423
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -566.30409042 eV

  energy without entropy =     -559.82218734  energy(sigma->0) =     -563.06313888


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




--------------------------------------- Iteration      1(  79)  ---------------------------------------


    POTLOK:  cpu time      0.4156: real time      0.4262
    SETDIJ:  cpu time      0.0351: real time      0.0351
     EDDAV:  cpu time     31.4341: real time     31.4569
       DOS:  cpu time      0.0080: real time      0.0080
    CHARGE:  cpu time      0.2273: real time      0.2273
    MIXING:  cpu time      0.0155: real time      0.0155
    --------------------------------------------
      LOOP:  cpu time     32.1355: real time     32.1690

 eigenvalue-minimisations  :  5152
 total energy-change (2. order) : 0.9028257E-04  (-0.1346919E-03)
 number of electron     755.9999889 magnetization 
 augmentation part      -84.8744589 magnetization 

 Broyden mixing:
  rms(total) = 0.86178E-01    rms(broyden)= 0.86176E-01
  rms(prec ) = 0.10107E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6367
  9.9602  4.5178  4.5178  1.6720  1.2789  1.2789  0.8301  0.8301  0.4300  0.3090
  0.2340  0.0990  0.0990  0.1209  0.1209  0.1120  0.1021  0.0839  0.0839  0.0168
  0.0932  0.0624  0.0624  0.0787  0.0787  0.0366  0.0366  0.0338  0.0338  0.0314
  0.0344  0.0344  0.0408  0.0408  0.0504  0.0504  0.0816  0.0753  0.0753  0.0474
  0.0650  0.0566  0.0566  0.0597

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159618.84871629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       859.11492481
  PAW double counting   =     57755.63709266   -56764.58267893
  entropy T*S    EENTRO =        -6.48884242
  eigenvalues    EBANDS =     -8998.95107135
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -566.30400014 eV

  energy without entropy =     -559.81515772  energy(sigma->0) =     -563.05957893


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




--------------------------------------- Iteration      1(  80)  ---------------------------------------


    POTLOK:  cpu time      0.4371: real time      0.4536
    SETDIJ:  cpu time      0.0344: real time      0.0344
     EDDAV:  cpu time     29.1734: real time     29.2458
       DOS:  cpu time      0.0094: real time      0.0094
    CHARGE:  cpu time      0.2641: real time      0.2641
    MIXING:  cpu time      0.0146: real time      0.0146
    --------------------------------------------
      LOOP:  cpu time     29.9330: real time     30.0218

 eigenvalue-minimisations  :  4656
 total energy-change (2. order) : 0.7794446E-03  (-0.1471636E-03)
 number of electron     755.9999889 magnetization 
 augmentation part      -84.8518397 magnetization 

 Broyden mixing:
  rms(total) = 0.55807E-01    rms(broyden)= 0.55805E-01
  rms(prec ) = 0.65360E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5257
  9.3264  3.7306  2.1832  1.1224  1.1224  0.4804  0.3038  0.3038  0.3154  0.1544
  0.1166  0.1166  0.1180  0.1103  0.1103  0.1017  0.0680  0.0680  0.0189  0.0316
  0.0316  0.0282  0.0800  0.0800  0.0599  0.0599  0.0766  0.0766  0.0642  0.0642
  0.0492  0.0492  0.0386  0.0394  0.0425  0.0657  0.0531  0.0531  0.0529  0.0590

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159618.57142755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       859.12221436
  PAW double counting   =     57763.32808158   -56772.30145944
  entropy T*S    EENTRO =        -6.49136244
  eigenvalues    EBANDS =     -8999.20455859
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -566.30322070 eV

  energy without entropy =     -559.81185826  energy(sigma->0) =     -563.05753948


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




--------------------------------------- Iteration      1(  81)  ---------------------------------------


    POTLOK:  cpu time      0.4237: real time      0.4243
    SETDIJ:  cpu time      0.0341: real time      0.0341
     EDDAV:  cpu time     30.3711: real time     30.4121
       DOS:  cpu time      0.0420: real time      0.0420
    CHARGE:  cpu time      0.2556: real time      0.2556
    MIXING:  cpu time      0.0149: real time      0.0149
    --------------------------------------------
      LOOP:  cpu time     31.1415: real time     31.1830

 eigenvalue-minimisations  :  4880
 total energy-change (2. order) : 0.4002651E-03  (-0.7658564E-04)
 number of electron     755.9999889 magnetization 
 augmentation part      -84.8743033 magnetization 

 Broyden mixing:
  rms(total) = 0.28152E-01    rms(broyden)= 0.28149E-01
  rms(prec ) = 0.32112E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5733
 10.3261  4.1748  2.6840  1.0962  1.0962  0.6455  0.3981  0.3981  0.2767  0.2767
  0.1613  0.1119  0.1119  0.1172  0.1077  0.1022  0.1022  0.0682  0.0682  0.0190
  0.0317  0.0317  0.0284  0.0838  0.0838  0.0773  0.0773  0.0603  0.0603  0.0621
  0.0621  0.0495  0.0495  0.0388  0.0388  0.0422  0.0654  0.0530  0.0530  0.0581
  0.0576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159619.28199409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       859.14469796
  PAW double counting   =     57769.81741948   -56778.84367467
  entropy T*S    EENTRO =        -6.48313956
  eigenvalues    EBANDS =     -8998.47142093
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -566.30282043 eV

  energy without entropy =     -559.81968087  energy(sigma->0) =     -563.06125065


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




--------------------------------------- Iteration      1(  82)  ---------------------------------------


    POTLOK:  cpu time      0.3957: real time      0.4086
    SETDIJ:  cpu time      0.0355: real time      0.0355
     EDDAV:  cpu time     29.8840: real time     29.9897
       DOS:  cpu time      0.0090: real time      0.0091
    CHARGE:  cpu time      0.2262: real time      0.2265
    MIXING:  cpu time      0.0146: real time      0.0146
    --------------------------------------------
      LOOP:  cpu time     30.5651: real time     30.6840

 eigenvalue-minimisations  :  4816
 total energy-change (2. order) :-0.5561049E-04  (-0.1294622E-04)
 number of electron     755.9999889 magnetization 
 augmentation part      -84.8662658 magnetization 

 Broyden mixing:
  rms(total) = 0.28553E-01    rms(broyden)= 0.28552E-01
  rms(prec ) = 0.32994E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5964
 10.3682  3.8474  3.8474  1.1649  1.1649  0.7107  0.7107  0.3456  0.3456  0.3178
  0.1410  0.1410  0.1096  0.1096  0.1139  0.1033  0.1033  0.0726  0.0726  0.0953
  0.0196  0.0839  0.0839  0.0326  0.0326  0.0271  0.0771  0.0771  0.0599  0.0599
  0.0489  0.0489  0.0368  0.0395  0.0430  0.0583  0.0583  0.0513  0.0513  0.0636
  0.0575  0.0532

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159619.24825750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       859.14161369
  PAW double counting   =     57767.74450278   -56776.72114455
  entropy T*S    EENTRO =        -6.48468776
  eigenvalues    EBANDS =     -8998.55019408
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -566.30287604 eV

  energy without entropy =     -559.81818828  energy(sigma->0) =     -563.06053216


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




--------------------------------------- Iteration      1(  83)  ---------------------------------------


    POTLOK:  cpu time      0.5203: real time      0.5333
    SETDIJ:  cpu time      0.0351: real time      0.0351
     EDDAV:  cpu time     24.0677: real time     24.1449
       DOS:  cpu time      0.0086: real time      0.0086
    --------------------------------------------
      LOOP:  cpu time     24.6318: real time     24.7219

 eigenvalue-minimisations  :  3536
 total energy-change (2. order) :-0.9499017E-05  (-0.3961436E-05)
 number of electron     755.9999889 magnetization 
 augmentation part      -84.8662658 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       691.19084744
  Ewald energy   TEWEN  =    112298.23770967
  -Hartree energ DENC   =   -159619.17646296
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       859.14117532
  PAW double counting   =     57768.62954552   -56777.61364923
  entropy T*S    EENTRO =        -6.48427654
  eigenvalues    EBANDS =     -8998.61450903
  atomic energy  EATOM  =     53218.38673427
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -566.30288554 eV

  energy without entropy =     -559.81860900  energy(sigma->0) =     -563.06074727


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




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -84.8720       2 -84.8634       3 -84.8245       4 -84.8694       5 -84.8769
       6 -84.8187       7 -84.8081       8 -84.8471       9 -84.8512      10 -84.8108
      11 -84.8337      12 -84.8449      13 -84.8660      14 -84.8552      15 -84.8228
      16 -84.8803      17 -84.8831      18 -84.7956      19 -84.7981      20 -84.8326
      21 -84.8342      22 -84.8210      23 -84.8363      24 -84.8304      25 -84.8803
      26 -84.8674      27 -84.8466      28 -84.8637      29 -84.8541      30 -84.8166
      31 -84.8081      32 -84.8416      33 -84.8542      34 -84.8108      35 -84.7918
      36 -84.8573      37 -91.2390      38 -91.5457      39 -92.7155      40 -91.3592
      41 -91.2762      42 -92.7423      43 -91.3987      44 -91.4584      45 -92.4449
      46 -91.2647      47 -91.4100      48 -92.4568      49 -91.9290      50 -91.7638
      51 -91.5738      52 -91.8551      53 -91.8609      54 -91.8668      55 -91.2191
      56 -91.2074      57 -92.6151      58 -91.4125      59 -91.3523      60 -92.7045
      61 -91.3029      62 -91.1044      63 -92.2802      64 -91.2282      65 -91.6790
      66 -92.5463      67 -92.0611      68 -91.8063      69 -91.9778      70 -92.0260
      71 -91.8583      72 -91.6413      73 -91.2861      74 -91.5966      75 -92.7032
      76 -91.4108      77 -91.4532      78 -92.7301      79 -91.3672      80 -91.5291
      81 -92.4725      82 -91.2951      83 -91.5765      84 -92.4404      85 -91.9336
      86 -91.8358      87 -91.8303      88 -91.9811      89 -91.8663      90 -91.9134
 
 
 
 E-fermi :  -0.4734     XC(G=0):  -3.2767     alpha+bet : -3.4775

 Fermi energy:        -0.4733811353

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -35.7595      2.00000
      2     -35.7407      2.00000
      3     -35.7381      2.00000
      4     -35.7321      2.00000
      5     -35.7320      2.00000
      6     -35.7228      2.00000
      7     -35.7152      2.00000
      8     -35.7076      2.00000
      9     -35.7001      2.00000
     10     -35.6908      2.00000
     11     -35.6751      2.00000
     12     -35.6591      2.00000
     13     -35.6491      2.00000
     14     -35.6188      2.00000
     15     -35.6003      2.00000
     16     -35.5961      2.00000
     17     -35.5946      2.00000
     18     -35.5909      2.00000
     19     -35.5852      2.00000
     20     -35.5746      2.00000
     21     -35.5637      2.00000
     22     -35.5596      2.00000
     23     -35.5246      2.00000
     24     -35.4561      2.00000
     25     -35.2627      2.00000
     26     -35.2223      2.00000
     27     -35.2102      2.00000
     28     -35.1917      2.00000
     29     -35.1562      2.00000
     30     -35.1219      2.00000
     31     -35.0816      2.00000
     32     -35.0613      2.00000
     33     -35.0293      2.00000
     34     -35.0190      2.00000
     35     -35.0094      2.00000
     36     -34.9790      2.00000
     37     -19.1405      2.00000
     38     -19.1107      2.00000
     39     -19.1006      2.00000
     40     -19.0640      2.00000
     41     -19.0467      2.00000
     42     -19.0306      2.00000
     43     -18.9893      2.00000
     44     -18.9656      2.00000
     45     -18.9400      2.00000
     46     -18.9101      2.00000
     47     -18.8918      2.00000
     48     -18.8702      2.00000
     49     -18.8327      2.00000
     50     -18.8314      2.00000
     51     -18.8153      2.00000
     52     -18.8114      2.00000
     53     -18.8006      2.00000
     54     -18.7933      2.00000
     55     -18.7786      2.00000
     56     -18.7728      2.00000
     57     -18.7698      2.00000
     58     -18.7639      2.00000
     59     -18.7534      2.00000
     60     -18.7373      2.00000
     61     -18.7363      2.00000
     62     -18.7141      2.00000
     63     -18.7106      2.00000
     64     -18.6814      2.00000
     65     -18.6792      2.00000
     66     -18.6536      2.00000
     67     -18.6460      2.00000
     68     -18.6440      2.00000
     69     -18.6290      2.00000
     70     -18.6176      2.00000
     71     -18.5935      2.00000
     72     -18.5919      2.00000
     73     -18.5879      2.00000
     74     -18.5816      2.00000
     75     -18.5764      2.00000
     76     -18.5748      2.00000
     77     -18.5683      2.00000
     78     -18.5645      2.00000
     79     -18.5602      2.00000
     80     -18.5499      2.00000
     81     -18.5435      2.00000
     82     -18.5323      2.00000
     83     -18.5263      2.00000
     84     -18.5202      2.00000
     85     -18.5169      2.00000
     86     -18.5138      2.00000
     87     -18.5050      2.00000
     88     -18.5016      2.00000
     89     -18.4941      2.00000
     90     -18.4932      2.00000
     91     -18.4871      2.00000
     92     -18.4854      2.00000
     93     -18.4831      2.00000
     94     -18.4785      2.00000
     95     -18.4744      2.00000
     96     -18.4646      2.00000
     97     -18.4501      2.00000
     98     -18.4363      2.00000
     99     -18.4315      2.00000
    100     -18.4294      2.00000
    101     -18.4269      2.00000
    102     -18.4246      2.00000
    103     -18.4175      2.00000
    104     -18.4018      2.00000
    105     -18.3913      2.00000
    106     -18.3797      2.00000
    107     -18.3746      2.00000
    108     -18.3013      2.00000
    109     -18.2971      2.00000
    110     -18.2830      2.00000
    111     -18.2553      2.00000
    112     -18.2485      2.00000
    113     -18.2207      2.00000
    114     -18.2126      2.00000
    115     -18.2040      2.00000
    116     -18.2026      2.00000
    117     -18.1855      2.00000
    118     -18.1390      2.00000
    119     -18.1338      2.00000
    120     -18.1256      2.00000
    121     -18.1173      2.00000
    122     -18.1073      2.00000
    123     -18.1016      2.00000
    124     -18.0901      2.00000
    125     -18.0775      2.00000
    126     -18.0658      2.00000
    127     -18.0372      2.00000
    128     -18.0325      2.00000
    129     -18.0217      2.00000
    130     -17.9782      2.00000
    131     -17.9694      2.00000
    132     -17.9369      2.00000
    133     -17.9281      2.00000
    134     -17.8994      2.00000
    135     -17.8854      2.00000
    136     -17.8715      2.00000
    137     -17.8596      2.00000
    138     -17.8434      2.00000
    139     -17.8127      2.00000
    140     -17.8045      2.00000
    141     -17.7951      2.00000
    142     -17.7639      2.00000
    143     -17.7604      2.00000
    144     -17.7043      2.00000
    145     -13.5843      2.00000
    146     -13.5285      2.00000
    147     -13.5132      2.00000
    148     -13.4619      2.00000
    149     -13.4556      2.00000
    150     -13.4226      2.00000
    151     -13.1854      2.00000
    152     -13.1677      2.00000
    153     -13.1489      2.00000
    154     -13.1052      2.00000
    155     -13.0741      2.00000
    156     -13.0343      2.00000
    157     -12.8366      2.00000
    158     -12.7929      2.00000
    159     -12.7705      2.00000
    160     -12.7252      2.00000
    161     -12.6947      2.00000
    162     -12.6774      2.00000
    163     -12.6367      2.00000
    164     -12.6233      2.00000
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    960       6.4409      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
 24.953 -18.837   0.027  -0.132   0.008  -0.017   0.081  -0.004
-18.837   9.824  -0.013   0.063  -0.004   0.010  -0.049   0.003
  0.027  -0.013  14.102   0.003   0.004  -6.583  -0.004  -0.003
 -0.132   0.063   0.003  14.102   0.002  -0.004  -6.574  -0.003
  0.008  -0.004   0.004   0.002  14.095  -0.003  -0.003  -6.573
 -0.017   0.010  -6.583  -0.004  -0.003  14.217   0.004   0.005
  0.081  -0.049  -0.004  -6.574  -0.003   0.004  14.211   0.002
 -0.004   0.003  -0.003  -0.003  -6.573   0.005   0.002  14.207
  0.004  -0.001   0.005  -0.002   0.007  -0.002   0.000  -0.004
  0.003  -0.000  -0.040   0.008  -0.002   0.018  -0.004   0.000
  0.002  -0.000  -0.005  -0.050  -0.002   0.003   0.022   0.000
  0.001  -0.000  -0.002   0.002  -0.042   0.000  -0.001   0.019
 -0.003   0.001  -0.009  -0.001   0.001   0.005   0.000   0.000
 -0.008   0.001  -0.009   0.004  -0.014   0.004  -0.001   0.009
 -0.005   0.001   0.076  -0.016   0.004  -0.039   0.009  -0.001
 -0.003   0.000   0.009   0.094   0.004  -0.006  -0.047  -0.001
 -0.002   0.001   0.004  -0.004   0.081  -0.001   0.002  -0.041
  0.006  -0.001   0.017   0.002  -0.002  -0.011  -0.001   0.000
  0.000  -0.000  -0.002   0.001  -0.002   0.001  -0.001  -0.001
  0.002   0.000   0.003   0.003   0.003  -0.001  -0.004  -0.002
 -0.001  -0.000  -0.008   0.000   0.004   0.002  -0.001  -0.002
  0.002  -0.000  -0.001  -0.006  -0.003   0.001  -0.000   0.001
  0.000   0.000   0.004   0.007  -0.004  -0.002  -0.002  -0.001
  0.001  -0.000   0.001  -0.000   0.006   0.000  -0.001  -0.002
  0.002  -0.000   0.004   0.001  -0.002   0.002  -0.001   0.001
 -0.000  -0.000  -0.002   0.001  -0.002   0.001  -0.001  -0.001
  0.002   0.000   0.003   0.003   0.003  -0.001  -0.004  -0.002
 -0.001  -0.000  -0.007   0.000   0.004   0.002  -0.001  -0.002
  0.002  -0.000  -0.001  -0.006  -0.003   0.001  -0.000   0.001
  0.000   0.000   0.004   0.007  -0.004  -0.002  -0.002  -0.001
  0.001  -0.000   0.001  -0.000   0.006   0.000  -0.001  -0.002
  0.002  -0.000   0.003   0.001  -0.002   0.002  -0.001   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.983  -0.046   0.001  -0.009   0.001  -0.001  -0.006   0.000   0.006   0.002   0.011  -0.005   0.001   0.003   0.001   0.002
 -0.046   0.612  -0.002  -0.150  -0.003  -0.001   0.030   0.004   0.026   0.013  -0.008   0.098  -0.034   0.005  -0.001  -0.002
  0.001  -0.002   2.021  -0.003  -0.006  -0.008   0.001   0.004   0.004  -0.076   0.010  -0.044   0.021  -0.001  -0.006   0.002
 -0.009  -0.150  -0.003   2.005   0.001   0.001   0.002  -0.002  -0.042   0.002  -0.087  -0.020  -0.003  -0.004  -0.001  -0.006
  0.001  -0.003  -0.006   0.001   2.019   0.004  -0.002  -0.007  -0.001  -0.044  -0.020  -0.084   0.008  -0.001  -0.005  -0.002
 -0.001  -0.001  -0.008   0.001   0.004   0.007  -0.000  -0.000  -0.003   0.020  -0.002   0.017  -0.004  -0.000   0.003  -0.000
 -0.006   0.030   0.001   0.002  -0.002  -0.000   0.005   0.001   0.016  -0.002   0.023   0.010   0.002   0.003  -0.001   0.003
  0.000   0.004   0.004  -0.002  -0.007  -0.000   0.001   0.006  -0.000   0.017   0.007   0.024   0.001  -0.000   0.003   0.001
  0.006   0.026   0.004  -0.042  -0.001  -0.003   0.016  -0.000   0.375  -0.018   0.101   0.071   0.031   0.054  -0.004   0.016
  0.002   0.013  -0.076   0.002  -0.044   0.020  -0.002   0.017  -0.018   0.352  -0.007   0.155   0.055  -0.004   0.051  -0.001
  0.011  -0.008   0.010  -0.087  -0.020  -0.002   0.023   0.007   0.101  -0.007   0.340   0.041   0.054   0.017  -0.001   0.045
 -0.005   0.098  -0.044  -0.020  -0.084   0.017   0.010   0.024   0.071   0.155   0.041   0.389   0.085   0.009   0.025   0.007
  0.001  -0.034   0.021  -0.003   0.008  -0.004   0.002   0.001   0.031   0.055   0.054   0.085   0.391   0.005   0.010   0.007
  0.003   0.005  -0.001  -0.004  -0.001  -0.000   0.003  -0.000   0.054  -0.004   0.017   0.009   0.005   0.008  -0.001   0.003
  0.001  -0.001  -0.006  -0.001  -0.005   0.003  -0.001   0.003  -0.004   0.051  -0.001   0.025   0.010  -0.001   0.008  -0.000
  0.002  -0.002   0.002  -0.006  -0.002  -0.000   0.003   0.001   0.016  -0.001   0.045   0.007   0.007   0.003  -0.000   0.006
  0.000   0.014  -0.004  -0.002  -0.005   0.003   0.001   0.004   0.009   0.025   0.007   0.056   0.014   0.001   0.004   0.001
 -0.001  -0.004   0.004   0.000   0.002  -0.000   0.000   0.000   0.005   0.010   0.007   0.015   0.052   0.001   0.002   0.001
 -0.015   0.017  -0.006   0.025  -0.066   0.000  -0.017  -0.002  -0.202  -0.058  -0.135  -0.245  -0.204  -0.030  -0.011  -0.019
  0.041  -0.592  -0.011  -0.005   0.006   0.015  -0.046  -0.015  -0.396  -0.001  -0.156  -0.072   0.012  -0.062   0.004  -0.023
 -0.013   0.070  -0.129  -0.023   0.073   0.012   0.005  -0.039  -0.008  -0.382  -0.003  -0.297  -0.183   0.001  -0.063  -0.000
  0.001   0.115   0.015  -0.144  -0.020  -0.004   0.019   0.005   0.263  -0.025  -0.139   0.039   0.008   0.040  -0.006  -0.019
  0.016  -0.212   0.075   0.057  -0.111  -0.039  -0.020  -0.005  -0.081  -0.303  -0.120  -0.481  -0.187  -0.013  -0.049  -0.018
 -0.001  -0.082   0.045  -0.003   0.075  -0.024  -0.006  -0.033  -0.004  -0.205  -0.031  -0.319  -0.227  -0.001  -0.034  -0.005
 -0.013  -0.080   0.114   0.036  -0.015  -0.020  -0.020   0.008  -0.145   0.231  -0.069   0.025   0.260  -0.026   0.038  -0.009
  0.016  -0.006   0.017  -0.031   0.072  -0.005   0.019   0.001   0.262   0.073   0.137   0.290   0.228   0.037   0.013   0.021
 -0.046   0.652   0.013  -0.008  -0.019  -0.016   0.051   0.020   0.441  -0.006   0.180   0.087  -0.002   0.070  -0.005   0.026
  0.014  -0.076   0.151   0.026  -0.089  -0.018  -0.006   0.044   0.029   0.436  -0.013   0.344   0.201   0.001   0.072  -0.001
 -0.000  -0.110  -0.015   0.160   0.027   0.004  -0.022  -0.007  -0.305   0.038   0.172  -0.056  -0.016  -0.046   0.008   0.024
 -0.018   0.238  -0.088  -0.063   0.120   0.043   0.021   0.004   0.113   0.336   0.093   0.563   0.199   0.016   0.054   0.017
 -0.000   0.105  -0.055   0.003  -0.091   0.027   0.006   0.038   0.010   0.248   0.043   0.370   0.239   0.001   0.040   0.006
  0.013   0.101  -0.128  -0.041   0.017   0.023   0.021  -0.009   0.184  -0.256   0.049  -0.007  -0.342   0.030  -0.043   0.008


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


    CHARGE:  cpu time      0.2656: real time      0.2659
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      8.1946: real time      8.1992
    STRESS:  cpu time     12.7646: real time     12.7810
    FORCOR:  cpu time      0.3235: real time      0.3248
    FORHAR:  cpu time      0.0983: real time      0.0987
    MIXING:  cpu time      0.0143: real time      0.0143
    OFIELD:  cpu time      0.0001: real time      0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   691.19085   691.19085   691.19085
  Ewald  141732.07389142587.02459************    -9.35344  -110.22527   260.52079
  Hartree153465.29846153929.69773************    -9.92402   -59.70936   149.87213
  E(xc)   -3086.98847 -3085.00842 -3098.01154     0.06209    -0.27328     0.66285
  Local  ************************305855.57023    18.89032   171.27150  -412.67278
  n-local  6251.69437  6234.73976  6275.04411    -0.51682    -0.03531    -2.07222
  augment -1622.00050 -1621.19273 -1605.67362     0.04012     0.07872    -0.48272
  Kinetic 11680.90886 11723.14030 11660.66300     1.33353     0.39608     3.61713
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -77.44430   -51.19212   -16.86240     0.53179     1.50309    -0.55481
  in kB     -14.78546    -9.77347    -3.21933     0.10153     0.28697    -0.10592
  external pressure =       -9.26 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     8391.99
      direct lattice vectors                 reciprocal lattice vectors
    23.840619019  0.000000000  0.000000000     0.041945220  0.000070228  0.000000000
    -0.025624106 15.304518486  0.000000000     0.000000000  0.065340180  0.000000000
     0.000000000  0.000000000 23.000000000     0.000000000  0.000000000  0.043478261

  length of vectors
    23.840619019 15.304539937 23.000000000     0.041945278  0.065340180  0.043478261


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.306E+02 -.379E+02 0.102E+04   0.298E+02 0.371E+02 -.101E+04   0.259E+00 0.168E+01 -.615E+01   0.170E+00 -.146E+00 -.214E+00
   -.748E+02 0.132E+02 -.107E+04   0.716E+02 -.114E+02 0.107E+04   0.346E+01 -.182E+01 0.450E+01   0.151E+00 -.108E+00 0.129E+00
   0.670E+02 -.485E+01 0.578E+02   -.643E+02 0.809E+01 -.588E+02   -.328E+01 -.337E+01 0.137E+01   0.163E+00 -.144E+00 -.445E-01
   -.448E+02 0.162E+02 0.103E+04   0.433E+02 -.164E+02 -.103E+04   0.883E+00 -.442E+00 -.511E+01   0.188E+00 0.160E+00 -.111E-01
   -.511E+02 0.846E+01 -.110E+04   0.484E+02 -.102E+02 0.109E+04   0.258E+01 0.115E+01 0.445E+01   0.191E+00 0.118E+00 -.106E+00
   0.728E+02 -.914E+01 -.832E+02   -.695E+02 0.525E+01 0.808E+02   -.342E+01 0.387E+01 0.246E+01   0.225E+00 0.113E+00 -.227E-01
   0.644E+01 -.193E+01 0.105E+04   -.644E+01 0.117E+01 -.104E+04   -.239E+00 0.302E+00 -.595E+01   0.307E+00 -.481E-01 -.649E-01
   -.133E+02 -.201E+02 -.102E+04   0.144E+02 0.195E+02 0.101E+04   -.119E+01 0.925E+00 0.445E+01   0.155E+00 -.123E+00 0.148E-01
   0.289E+02 -.144E+02 0.194E+02   -.282E+02 0.136E+02 -.200E+02   -.814E+00 0.746E+00 0.893E+00   0.235E+00 0.190E+00 -.311E-01
   0.264E+02 0.165E+02 0.105E+04   -.257E+02 -.164E+02 -.105E+04   -.906E+00 0.608E+00 -.625E+01   0.175E+00 -.126E+00 0.161E-01
   0.940E+01 -.115E+02 -.103E+04   -.984E+01 0.125E+02 0.102E+04   0.373E+00 -.215E+00 0.457E+01   0.127E+00 -.106E+00 -.936E-01
   0.142E+02 0.134E+02 0.235E+02   -.145E+02 -.130E+02 -.247E+02   0.129E+00 -.570E+00 0.133E+01   0.348E+00 0.158E+00 -.633E-01
   -.218E+02 -.529E+02 0.103E+04   0.210E+02 0.515E+02 -.103E+04   0.105E+00 0.221E+01 -.640E+01   0.117E+00 0.227E-01 0.550E-01
   -.395E+02 -.351E+02 -.107E+04   0.367E+02 0.353E+02 0.107E+04   0.218E+01 0.597E+00 0.488E+01   0.125E+00 0.763E-01 -.462E-01
   0.212E+02 -.883E+01 0.709E+02   -.191E+02 0.112E+02 -.724E+02   -.185E+01 -.249E+01 0.127E+01   -.125E+00 0.236E-02 -.672E-02
   -.448E+02 0.101E+02 0.103E+04   0.434E+02 -.993E+01 -.103E+04   0.867E+00 -.416E+00 -.420E+01   -.157E+00 0.764E-03 0.163E+00
   -.497E+02 0.190E+02 -.111E+04   0.467E+02 -.212E+02 0.110E+04   0.199E+01 0.194E+01 0.494E+01   -.104E+00 -.251E-01 -.885E-01
   0.356E+02 0.340E+02 -.535E+02   -.331E+02 -.363E+02 0.528E+02   -.234E+01 0.194E+01 0.173E+01   0.662E-01 -.744E-01 -.562E-01
   0.162E+02 0.499E+01 0.107E+04   -.159E+02 -.538E+01 -.106E+04   -.241E+00 -.459E-01 -.662E+01   0.319E-01 -.167E+00 -.709E-02
   0.449E+02 0.645E+01 -.104E+04   -.440E+02 -.598E+01 0.103E+04   -.847E+00 -.105E+01 0.412E+01   0.272E-01 -.121E+00 -.115E+00
   0.185E+02 -.186E+02 0.519E+02   -.179E+02 0.177E+02 -.526E+02   -.578E+00 0.879E+00 0.487E+00   -.209E+00 0.143E+00 0.211E-01
   0.864E+01 0.308E+02 0.106E+04   -.776E+01 -.304E+02 -.105E+04   -.547E+00 0.992E-01 -.538E+01   -.118E+00 -.899E-01 0.590E-01
   0.247E+02 0.107E+02 -.104E+04   -.252E+02 -.861E+01 0.103E+04   0.844E+00 -.215E+01 0.399E+01   -.221E-01 -.128E+00 -.116E+00
   0.353E+02 0.862E+00 0.244E+02   -.357E+02 -.158E+00 -.251E+02   0.314E-01 -.474E+00 0.135E+01   0.672E-01 0.139E+00 0.209E-01
   -.467E+02 -.464E+02 0.101E+04   0.461E+02 0.450E+02 -.100E+04   0.235E+00 0.206E+01 -.554E+01   -.231E+00 0.866E-01 -.984E-02
   -.100E+03 0.118E+02 -.112E+04   0.969E+02 -.102E+02 0.112E+04   0.396E+01 -.128E+01 0.370E+01   -.215E+00 0.450E-01 0.170E-01
   0.691E+02 -.603E+01 0.402E+02   -.659E+02 0.972E+01 -.427E+02   -.301E+01 -.371E+01 0.226E+01   -.845E-01 -.101E+00 0.269E-01
   -.566E+02 0.234E+02 0.105E+04   0.551E+02 -.230E+02 -.104E+04   0.117E+01 -.693E+00 -.560E+01   -.956E-01 -.525E-01 0.455E-02
   -.105E+03 0.216E+02 -.106E+04   0.102E+03 -.238E+02 0.105E+04   0.375E+01 0.211E+01 0.486E+01   -.151E+00 0.769E-01 0.121E+00
   0.582E+02 0.228E+02 -.724E+02   -.554E+02 -.253E+02 0.700E+02   -.253E+01 0.276E+01 0.219E+01   -.253E+00 -.182E+00 0.120E+00
   0.602E+01 -.128E+02 0.106E+04   -.511E+01 0.118E+02 -.106E+04   -.583E+00 0.551E+00 -.578E+01   -.359E+00 -.145E-01 0.274E-01
   0.230E+02 -.153E+02 -.101E+04   -.219E+02 0.158E+02 0.100E+04   -.752E+00 -.614E+00 0.414E+01   -.188E+00 -.641E-01 0.491E-01
   0.375E+02 -.727E+01 0.358E+02   -.363E+02 0.627E+01 -.373E+02   -.111E+01 0.878E+00 0.132E+01   -.140E+00 0.176E+00 -.214E-01
   0.462E+01 0.335E+01 0.108E+04   -.404E+01 -.361E+01 -.107E+04   -.420E+00 0.974E+00 -.664E+01   0.133E-02 -.854E-01 0.745E-01
   0.657E+01 -.151E+02 -.955E+03   -.574E+01 0.161E+02 0.949E+03   -.715E+00 -.117E+01 0.556E+01   -.494E-01 -.122E+00 0.292E+00
   0.704E+01 0.167E+02 0.101E+02   -.691E+01 -.167E+02 -.122E+02   0.283E+00 -.812E-01 0.189E+01   -.257E+00 0.159E+00 0.479E-01
   -.183E+01 -.549E+02 0.560E+03   0.140E+01 0.554E+02 -.559E+03   0.103E+01 -.929E+00 -.402E-01   0.163E+00 0.608E-01 -.187E+00
   0.746E+01 -.762E+02 -.522E+03   -.718E+01 0.755E+02 0.522E+03   -.355E+00 0.370E+00 0.713E+00   0.132E+00 0.156E+00 0.145E+00
   0.270E+01 -.158E+02 0.240E+02   -.342E+01 0.159E+02 -.243E+02   0.776E+00 0.296E-01 0.959E+00   -.309E-01 -.205E+00 -.669E-01
   0.492E+01 0.599E+02 0.546E+03   -.518E+01 -.599E+02 -.546E+03   0.940E+00 0.129E+00 -.323E+00   0.145E+00 0.113E+00 -.203E-01
   0.999E+01 0.810E+02 -.534E+03   -.970E+01 -.810E+02 0.534E+03   -.318E+00 0.304E+00 -.157E+00   0.132E+00 0.556E-01 -.187E-01
   -.762E+01 0.123E+02 0.124E+02   0.678E+01 -.121E+02 -.128E+02   0.832E+00 -.272E+00 0.541E+00   0.198E+00 0.435E-01 -.545E-01
   0.419E+02 0.768E+01 0.544E+03   -.437E+02 -.739E+01 -.543E+03   0.203E+01 -.758E-02 -.115E+01   0.198E+00 0.293E-01 -.104E+00
   0.717E+02 0.163E+02 -.554E+03   -.724E+02 -.158E+02 0.554E+03   0.752E+00 -.239E+00 0.636E+00   0.126E+00 0.259E-01 0.710E-01
   0.495E+01 0.172E+02 -.164E+02   -.496E+01 -.171E+02 0.161E+02   -.221E+00 -.789E-01 0.603E+00   0.182E+00 0.106E+00 -.800E-01
   0.398E+02 -.216E+02 0.581E+03   -.415E+02 0.210E+02 -.580E+03   0.206E+01 0.105E+00 -.472E+00   0.929E-01 0.754E-01 -.613E-01
   0.711E+02 -.115E+02 -.528E+03   -.719E+02 0.112E+02 0.528E+03   0.102E+01 -.368E-01 0.585E+00   0.123E+00 0.718E-01 0.425E-01
   0.817E+01 -.135E+02 -.899E+01   -.794E+01 0.138E+02 0.838E+01   -.347E+00 -.850E-01 0.815E+00   0.595E-01 -.194E+00 -.816E-01
   -.737E+02 -.240E+02 -.417E+02   0.729E+02 0.236E+02 0.410E+02   0.552E+00 0.404E+00 0.858E+00   0.152E+00 0.484E-01 -.565E-01
   -.148E+02 -.127E+02 0.550E+03   0.157E+02 0.139E+02 -.549E+03   -.178E+01 -.174E+01 -.849E+00   0.448E-01 -.180E+00 -.647E-01
   -.239E+02 -.453E+02 -.484E+03   0.247E+02 0.459E+02 0.483E+03   -.111E+01 -.132E+01 0.156E+01   0.998E-01 -.203E+00 0.268E-01
   -.709E+02 0.290E+02 -.446E+02   0.702E+02 -.288E+02 0.441E+02   0.335E+00 -.235E+00 0.537E+00   0.741E-01 0.536E-01 -.727E-01
   -.110E+02 0.338E+02 0.454E+03   0.122E+02 -.342E+02 -.453E+03   -.200E+01 0.104E+01 -.231E+01   0.113E+00 0.685E-02 -.451E-01
   -.627E+02 0.719E+02 -.599E+03   0.626E+02 -.705E+02 0.599E+03   0.333E+00 -.142E+01 0.567E+00   -.446E-01 -.337E-01 0.625E-01
   0.104E+01 -.574E+02 0.556E+03   -.143E+01 0.578E+02 -.555E+03   0.111E+01 -.107E+01 -.218E+00   0.684E-01 0.103E+00 0.731E-01
   0.141E+02 -.621E+02 -.538E+03   -.137E+02 0.625E+02 0.538E+03   -.247E+00 -.108E+01 -.968E-01   0.908E-01 0.752E-01 -.805E-01
   -.124E+02 -.141E+02 0.318E+02   0.119E+02 0.141E+02 -.324E+02   0.547E+00 -.131E+00 0.917E+00   -.125E+00 0.116E-01 -.260E-01
   0.319E+01 0.556E+02 0.551E+03   -.323E+01 -.555E+02 -.551E+03   0.105E+01 0.122E+00 -.640E+00   -.692E-01 0.854E-01 0.966E-01
   0.191E+02 0.714E+02 -.507E+03   -.186E+02 -.714E+02 0.507E+03   -.248E+00 -.265E+00 0.128E+00   -.483E-01 0.152E+00 -.522E-01
   -.391E+01 0.140E+02 0.298E+02   0.345E+01 -.139E+02 -.304E+02   0.365E+00 0.212E+00 0.126E+01   0.127E-01 -.794E-01 -.923E-01
   0.425E+02 0.481E+01 0.537E+03   -.440E+02 -.465E+01 -.537E+03   0.204E+01 0.154E+00 -.121E+01   0.290E-01 -.603E-02 0.102E+00
   0.614E+02 0.213E+02 -.555E+03   -.627E+02 -.212E+02 0.556E+03   0.148E+01 0.310E+00 -.494E+00   0.101E+00 -.578E-02 -.951E-01
   0.601E+01 0.209E+02 -.277E+02   -.630E+01 -.207E+02 0.273E+02   0.433E+00 0.208E+00 0.302E+00   -.106E-01 -.125E+00 0.107E-01
   0.289E+02 -.125E+02 0.579E+03   -.302E+02 0.124E+02 -.579E+03   0.182E+01 -.498E+00 0.111E+00   -.124E+00 -.885E-02 0.635E-01
   0.779E+02 -.118E+02 -.515E+03   -.775E+02 0.115E+02 0.514E+03   0.603E-02 0.156E+00 0.969E+00   -.143E+00 -.639E-03 -.690E-01
   0.185E+02 -.176E+02 0.720E+01   -.182E+02 0.177E+02 -.787E+01   -.257E+00 -.691E-01 0.109E+01   0.930E-01 -.540E-01 -.392E-01
   -.647E+02 -.425E+02 -.137E+02   0.639E+02 0.420E+02 0.130E+02   0.737E+00 0.347E+00 0.894E+00   0.566E-01 0.611E-01 0.188E-01
   -.181E+02 -.977E+01 0.563E+03   0.191E+02 0.110E+02 -.562E+03   -.192E+01 -.181E+01 -.105E+01   0.305E-01 -.387E-01 0.583E-01
   -.196E+02 -.507E+02 -.494E+03   0.206E+02 0.502E+02 0.493E+03   -.153E+01 0.228E+00 0.117E+01   0.481E-01 0.385E-01 -.675E-01
   -.682E+02 0.326E+02 -.291E+02   0.679E+02 -.320E+02 0.288E+02   0.557E+00 -.593E+00 0.330E+00   -.190E+00 0.278E-01 0.622E-01
   0.290E+01 0.357E+02 0.463E+03   -.141E+01 -.362E+02 -.462E+03   -.234E+01 0.109E+01 -.280E+01   -.132E-01 -.206E-01 0.171E-01
   -.147E+02 0.212E+02 -.544E+03   0.158E+02 -.220E+02 0.544E+03   -.161E+01 0.201E+01 0.785E+00   0.666E-02 -.366E-01 -.795E-01
   -.934E+01 -.505E+02 0.559E+03   0.924E+01 0.511E+02 -.558E+03   0.102E+01 -.112E+01 -.331E+00   -.817E-01 0.821E-01 0.438E-01
   -.974E+01 -.733E+02 -.517E+03   0.103E+02 0.730E+02 0.517E+03   -.436E+00 -.146E+00 0.923E+00   -.801E-01 0.126E+00 -.347E-01
   -.176E+02 -.316E+02 0.307E+02   0.165E+02 0.315E+02 -.310E+02   0.103E+01 0.786E-01 0.328E+00   0.167E+00 0.264E-01 0.143E+00
   0.106E+02 0.660E+02 0.542E+03   -.103E+02 -.660E+02 -.542E+03   0.506E+00 -.270E-02 -.357E+00   -.210E+00 0.129E+00 -.784E-01
   0.653E+01 0.914E+02 -.514E+03   -.621E+01 -.909E+02 0.513E+03   -.110E+00 -.750E+00 0.221E+00   -.205E+00 0.203E+00 0.117E+00
   -.157E+01 0.136E+01 0.401E+02   0.129E+01 -.133E+01 -.409E+02   0.331E+00 0.646E-01 0.769E+00   -.201E+00 -.338E-01 0.165E+00
   0.409E+02 0.119E+02 0.538E+03   -.423E+02 -.116E+02 -.537E+03   0.189E+01 0.168E+00 -.720E+00   -.833E-01 -.817E-01 0.448E-01
   0.775E+02 0.372E+02 -.589E+03   -.771E+02 -.366E+02 0.588E+03   -.382E+00 -.553E+00 0.539E+00   -.843E-02 -.276E-01 0.162E-01
   -.493E+01 0.253E+02 0.152E+02   0.524E+01 -.248E+02 -.157E+02   -.273E+00 -.336E+00 0.334E+00   -.213E-01 -.221E+00 0.218E+00
   0.391E+02 -.144E+02 0.573E+03   -.406E+02 0.142E+02 -.572E+03   0.178E+01 -.313E+00 -.102E+00   -.209E-01 -.955E-01 -.176E+00
   0.841E+02 -.793E+01 -.531E+03   -.840E+02 0.760E+01 0.530E+03   0.192E+00 0.384E+00 0.727E+00   -.128E+00 -.984E-01 0.147E+00
   -.752E+01 -.286E+02 -.679E+01   0.792E+01 0.285E+02 0.611E+01   -.206E+00 0.191E+00 0.971E+00   -.180E+00 -.729E-02 0.961E-02
   -.697E+02 -.222E+02 -.870E+02   0.696E+02 0.217E+02 0.862E+02   0.142E+00 0.406E+00 0.111E+01   -.127E+00 0.731E-01 0.140E-01
   -.183E+02 -.172E+02 0.546E+03   0.194E+02 0.182E+02 -.545E+03   -.188E+01 -.181E+01 -.100E+01   -.926E-01 0.116E+00 -.415E-01
   -.377E+02 -.113E+03 -.554E+03   0.386E+02 0.111E+03 0.553E+03   -.152E+01 0.240E+01 0.893E+00   -.422E-01 -.589E-01 0.738E-01
   -.801E+02 0.235E+02 -.548E+02   0.794E+02 -.232E+02 0.545E+02   0.750E+00 -.474E+00 0.254E+00   -.100E+00 0.149E+00 0.573E-01
   -.820E+00 0.366E+02 0.460E+03   0.237E+01 -.369E+02 -.459E+03   -.220E+01 0.998E+00 -.249E+01   -.179E+00 -.749E-01 0.244E-01
   -.395E+02 0.462E+02 -.543E+03   0.398E+02 -.456E+02 0.543E+03   -.226E+00 -.374E+00 0.899E+00   -.113E+00 -.134E+00 -.556E-02
 -----------------------------------------------------------------------------------------------
   -.485E+01 0.239E+00 -.108E+02   0.831E-12 0.114E-12 -.136E-11   0.466E+01 -.161E+00 0.106E+02   0.175E+00 -.803E-01 0.215E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.99703      4.47351      1.38736        -0.443629      0.765634     -0.040636
      1.63532      4.69710      5.23680         0.406089     -0.151971     -0.766988
      5.87681      3.37558      3.06769        -0.406428     -0.279517      0.276442
      5.95990     10.83101      1.38736        -0.416630     -0.445440      0.631498
      5.74398     10.79253      5.36154         0.081431     -0.484847     -1.054690
      1.91238     12.06860      3.31848         0.081900      0.088716      0.006107
      1.01240      0.63560      1.38736         0.075836     -0.503684      0.954698
      1.03700      0.58223      5.11752         0.075582      0.180573     -1.074692
      7.04074      7.13680      3.17595         0.187386      0.132615      0.271688
      4.96242     14.66892      1.38736         0.005966      0.579422      0.891012
      4.96393     14.84687      5.07149         0.064169      0.621177     -1.155022
      3.04013      8.24480      3.18770         0.197321      0.059317      0.024895
      9.94406      4.47351      1.38736        -0.564870      0.865321     -0.340986
      9.83810      4.51103      5.22080        -0.465216      0.888960     -0.820526
     13.72258      3.35134      3.09782         0.105130     -0.127056     -0.318031
     13.90669     10.83101      1.38736        -0.661502     -0.224878      0.787125
     13.93102     10.88325      5.40873        -1.094939     -0.269906     -1.107557
      9.80428     12.13078      3.31597         0.224094     -0.472655      0.917723
      8.95919      0.63560      1.38736         0.099204     -0.599224      0.705068
      8.93357      0.64734      5.10022         0.135793     -0.701009     -1.362655
     14.97190      7.14402      3.16855        -0.153527      0.151978     -0.208851
     12.90921     14.66892      1.38736         0.217031      0.480660      1.026624
     12.83010     14.96987      5.16610         0.401336     -0.181511     -1.490339
     10.99996      8.26078      3.16895        -0.286242      0.369891      0.608045
     17.89085      4.47351      1.38736        -0.578478      0.733734      0.311646
     17.36536      4.65328      5.46901         0.253896      0.289583     -1.470215
     21.69234      3.39435      3.08663         0.083304     -0.121224     -0.171404
     21.85373     10.83101      1.38736        -0.477949     -0.345186      0.372438
     21.57874     10.82675      5.25967         0.026188      0.059040     -0.235237
     17.76884     12.11513      3.36402         0.056120      0.078949     -0.122107
     16.90623      0.63560      1.38736        -0.035345     -0.487058      0.936785
     16.93778      0.63201      5.12279         0.160067     -0.171196     -1.088009
     22.91699      7.16544      3.16350        -0.017161      0.051923     -0.123577
     20.85601     14.66892      1.38736         0.157752      0.626215      0.578905
     20.85254     14.82341      4.98234         0.061929     -0.237629     -0.372105
     18.89248      8.24431      3.20537         0.157520      0.135646     -0.212874
      1.13547      7.29520      1.35194         0.760005     -0.400478      0.279439
      1.21294      7.30220      4.97300         0.058141     -0.203790      0.356682
      6.68509      0.57750      3.08992         0.024124     -0.057579      0.617144
      5.10630      8.19128      1.39955         0.824866      0.281800     -0.002701
      5.26781      8.11451      5.09432         0.100161      0.368085     -0.112220
      2.71188     14.87190      3.17761         0.184612     -0.066893      0.171938
      2.88406     10.49844      1.50282         0.463498      0.317591     -0.380929
      2.97526     10.45027      5.15305         0.211038      0.279712      0.284977
      4.92537     12.60591      3.27698        -0.043668      0.112991      0.243695
      6.87348      4.99142      1.25465         0.489720     -0.410823      0.052152
      7.04429      4.87512      4.96804         0.308348     -0.238437      0.238230
      0.92537      2.76129      3.21327        -0.051563      0.009074      0.125573
      3.64043      5.33917      3.28393        -0.155921      0.023207      0.097408
      4.02475      2.28986      1.12516        -0.779801     -0.692127     -0.498515
      3.82039      2.29318      5.03029        -0.230078     -0.982144      0.947406
      7.61980     10.06967      3.36019        -0.250004      0.031798      0.006159
      0.01963     13.19448      1.62288        -0.672275      0.599633     -1.286823
     23.23886     13.68384      5.74799         0.184115     -0.007054      0.306793
      9.08225      7.30301      1.36482         0.791327     -0.492335      0.203244
      9.26938      7.26933      5.07542         0.208158     -0.640940     -0.150454
     14.59705      0.60864      3.11314        -0.095591     -0.065758      0.336197
     13.05308      8.19909      1.41243         0.939456      0.293633     -0.256620
     13.24696      8.31044      4.97381         0.220781     -0.077567      0.160449
     10.69638     14.87835      3.11305        -0.091356      0.147452      0.540398
     10.83084     10.50640      1.51570         0.548324      0.312467     -0.444263
     11.00651     10.52161      5.23354         0.351811      0.466267     -0.156414
     12.83093     12.59414      3.34444         0.140763      0.253599     -0.063674
     14.82049      4.99937      1.26730         0.435610     -0.601774      0.290738
     14.75299      4.97199      4.96973         0.208580     -0.183352      0.604703
      8.89526      2.74285      3.16295         0.085759     -0.022283      0.382961
     11.62321      5.37210      3.22893        -0.056304     -0.151224      0.221018
     11.97153      2.29767      1.13804        -0.819030     -0.663962     -0.568381
     11.77680      2.20222      5.09363        -0.492324     -0.261781      0.876937
     15.63182     10.14210      3.36005        -0.001249     -0.006025      0.101804
      7.96641     13.20229      1.63576        -0.858003      0.577608     -1.567390
      7.86917     13.05757      5.34302        -0.525597      1.134493      0.538196
     17.02903      7.31097      1.37770         0.835951     -0.465855      0.155811
     17.10471      7.28514      5.00711         0.032108     -0.316218      0.546944
     22.55380      0.62612      3.12139         0.120638     -0.006599      0.158539
     20.99986      8.20705      1.42531         0.660531      0.183469     -0.085079
     21.08902      8.24032      4.99272         0.001869     -0.047440      0.106716
     18.62027     14.85557      3.12272        -0.152605      0.065400      0.190129
     18.77786     10.51420      1.52835         0.451714      0.292870     -0.120855
     18.91465     10.81809      5.40300        -0.078178     -0.005330      0.228406
     20.81575     12.61173      3.21837         0.020517     -0.000134      0.060222
     22.76728      5.00718      1.28018         0.310416     -0.558601      0.234991
     22.77971      4.90064      5.01242         0.111534     -0.039150      0.320714
     16.81488      2.76033      3.23245         0.016618      0.114947      0.307240
     19.43196      5.24273      3.41536        -0.101700     -0.008870      0.228333
     19.91831      2.30563      1.15092        -0.818821     -0.636353     -0.509447
     19.56282      1.75205      5.49150        -0.650117      0.413175      0.628403
     23.50831     10.14219      3.38109        -0.003047     -0.024219      0.030743
     15.91319     13.21025      1.64841        -0.825215      0.572818     -1.428842
     15.40219     13.54711      5.45415        -0.061776      0.127640      0.686975
 -----------------------------------------------------------------------------------
    total drift:                               -0.013263     -0.003155     -0.001743


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -566.30288554 eV

  energy  without entropy=     -559.81860900  energy(sigma->0) =     -563.06074727
 


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


    POTLOK:  cpu time      0.4246: real time      0.4644


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


 stress matrix after NEB project (eV)
    -77.44430      0.53179     -0.55481
      0.53179    -51.19212      1.50309
     -0.55481      1.50309    -16.86240
  FORCES: max atom, RMS     1.580640    0.589510
  FORCE total and by dimension    5.592587    1.490339
  Stress total and by dimension   94.383751   77.444296
     LOOP+:  cpu time   2835.8955: real time   2843.4729
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    89431. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      28030. kBytes
   fftplans  :       3775. kBytes
   grid      :       5245. kBytes
   one-center:        294. kBytes
   wavefun   :      22087. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     2886.092
                            User time (sec):     2816.144
                          System time (sec):       69.948
                         Elapsed time (sec):     2902.041
  
                   Maximum memory used (kb):      446900.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       392060
                          Major page faults:           21
                 Voluntary context switches:        39940
