 vasp.6.3.0 20Jan22 (build Apr 09 2022 21:51:27) complex                        
  
 executed on             LinuxIFC date 2023.01.16  20:43:31
 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 Sb 06Sep2000                  
 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
 
 POTCAR:    PAW_PBE Sb 06Sep2000                  
   VRHFIN =Sb: s2p3                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =   149.9515 eV,   11.0211 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Sb 06Sep2000                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    2.200    partial core radius                                                         
   POMASS =  121.750; ZVAL   =    5.000    mass and valenz                                          
   RCORE  =    2.300    outmost cutoff radius                                                       
   RWIGS  =    2.980; RWIGS  =    1.577    wigner-seitz radius (au A)                               
   ENMAX  =  172.069; ENMIN  =  129.052 eV                                                          
   ICORE  =        3    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  380.513                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    2.346    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.360    radius for radial grids                                                     
   RDEPT  =    2.192    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
   13 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50    -30298.2797   2.0000                                                             
     2  0  0.50     -4610.2252   2.0000                                                             
     2  1  1.50     -4138.3407   6.0000                                                             
     3  0  0.50      -903.8815   2.0000                                                             
     3  1  1.50      -750.1337   6.0000                                                             
     3  2  2.50      -515.7092  10.0000                                                             
     4  0  0.50      -148.8034   2.0000                                                             
     4  1  1.50      -101.7581   6.0000                                                             
     4  2  2.50       -33.5048  10.0000                                                             
     5  0  0.50       -12.8298   2.0000                                                             
     5  1  0.50        -4.8276   3.0000                                                             
     5  2  1.50        -4.0817   0.0000                                                             
     4  3  2.50        -4.0817   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -12.8297861     23  2.300                                                                 
     0     13.6058260     23  2.300                                                                 
     1     -4.8275512     23  2.300                                                                 
     1     -0.7245443     23  2.300                                                                 
     2     -4.0817478     23  2.300                                                                 
     3     -1.3605826     23  2.300                                                                 
  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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           5
   number of lm-projection operators is LMMAX =          13
 
 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!!)
  PAW_PBE Sb 06Sep2000                  :
 energy of atom  3       EATOM= -149.9515
 kinetic energy error for atom=    0.0006 (will be added to EATOM!!)
  PAW_PBE S 06Sep2000                   :
 energy of atom  4       EATOM= -276.8230
 kinetic energy error for atom=    0.0033 (will be added to EATOM!!)
 
 
 POSCAR: Layer\(9)
  positions in direct lattice
  velocities in cartesian coordinates
 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
  velocities in cartesian coordinates
 


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


 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 2.71 173 2.81  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 2.88 117 3.42
   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 2.80 155 2.85  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- 150 2.70  39 2.81  45 2.87  42 2.94 129 3.29
  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 2.83 166 2.85  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- 148 2.79 150 2.85  66 2.85  60 2.88 102 3.34
  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 2.76 148 2.80  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 2.98 163 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- 145 2.76  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 2.95 117 3.24
  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-  93 2.50
  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 2.93 126 3.04
  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- 126 2.49  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- 138 2.61  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
  91  0.572  0.001  0.596- 140 2.49 210 2.71 156 2.71 146 2.86 200 3.14
  92  0.816  0.126  0.583- 154 2.59 172 2.59 143 2.67 167 2.73 149 2.73
  93  0.175  0.137  0.326-  51 2.50 155 2.53 173 2.63 150 2.99
  94  0.528  0.128  0.456- 146 2.44 158 2.70 140 2.76 171 2.81 153 2.97 106 3.78
  95  0.904  0.001  0.706- 151 2.59 205 2.59 149 2.67 197 2.73 143 2.73
  96  0.286  0.005  0.523- 144 2.49 152 2.49 206 2.53 108 3.57
  97  0.435  0.126  0.621- 156 2.40 139 2.62 157 2.62 158 3.10 140 3.20
  98  0.724  0.001  0.708- 195 2.48 141 2.48 154 2.71 143 3.03 197 3.03
  99  0.101  0.992  0.488- 198 2.46 196 2.50 147 2.68 144 3.25 142 3.27 135 3.59 137 3.74
 100  0.671  0.988  0.426- 199 2.46 153 2.51 200 2.58 146 3.23 130 3.74 136 3.76
 101  0.996  0.126  0.581- 165 2.48 147 2.48 151 2.71 142 2.76 149 3.03 167 3.03
 102  0.382  0.159  0.344- 168 2.50 166 2.56 150 3.19  20 3.34
 103  0.572  0.251  0.596- 158 2.50 156 2.71 174 2.71 146 2.87 164 2.88
 104  0.816  0.376  0.583- 172 2.59 190 2.59 161 2.67 185 2.73 167 2.73
 105  0.194  0.395  0.348- 162 2.40 186 2.57 191 2.62 117 3.68
 106  0.537  0.374  0.448- 164 2.46 171 2.61 189 2.66 158 2.92 176 2.94 118 3.75  94 3.78
 107  0.904  0.251  0.706- 169 2.59 151 2.59 167 2.67 143 2.73 161 2.73
 108  0.281  0.227  0.474- 168 2.53 152 2.54 144 2.58 162 2.99 170 3.28  96 3.57
 109  0.435  0.376  0.621- 174 2.40 157 2.62 175 2.62 158 3.12 176 3.17
 110  0.724  0.251  0.708- 141 2.48 159 2.48 172 2.71 161 3.03 143 3.03
 111  0.075  0.241  0.458- 142 2.42 160 2.50 173 2.78 165 3.20 162 3.25
 112  0.680  0.241  0.406- 163 2.48 171 2.48 145 2.51
 113  0.996  0.376  0.581- 183 2.48 165 2.48 169 2.71 160 2.99 167 3.03 185 3.03
 114  0.370  0.407  0.360- 170 2.49 184 2.56 166 2.59 186 2.93 168 3.01 126 3.75
 115  0.572  0.501  0.596- 176 2.47 174 2.71 192 2.71 164 2.94 182 2.98
 116  0.816  0.626  0.583- 190 2.59 208 2.59 179 2.67 203 2.73 185 2.73
 117  0.171  0.632  0.353- 180 2.51 191 2.56 209 2.57 186 2.97 204 3.05  44 3.24   5 3.42 105 3.68
                           129 3.71
 118  0.533  0.619  0.451- 182 2.49 189 2.72 176 2.72 194 2.85 207 2.91 184 3.23 106 3.75
 119  0.904  0.501  0.706- 187 2.59 169 2.59 185 2.67 161 2.73 179 2.73
 120  0.276  0.504  0.477- 186 2.54 188 2.54 170 2.59 180 2.93 162 3.16
 121  0.435  0.626  0.621- 192 2.40 175 2.62 193 2.62 176 3.12 194 3.26
 122  0.724  0.501  0.708- 159 2.48 177 2.48 190 2.71 179 3.03 161 3.03
 123  0.091  0.495  0.471- 178 2.48 160 2.59 191 2.69 183 2.99 180 2.99 162 3.25
 124  0.680  0.503  0.426- 189 2.49 181 2.52 163 2.67 182 3.04 164 3.20 136 3.68
 125  0.996  0.626  0.581- 201 2.48 183 2.48 187 2.71 178 2.94 185 3.03 203 3.03
 126  0.394  0.633  0.301- 184 2.46  62 2.49 202 2.52  56 3.04 114 3.75
 127  0.572  0.751  0.596- 194 2.45 192 2.71 210 2.71 182 3.01 200 3.27
 128  0.816  0.876  0.583- 208 2.59 154 2.59 197 2.67 149 2.73 203 2.73
 129  0.199  0.870  0.347- 209 2.58 204 2.63 155 2.81  11 3.29 117 3.71 132 3.77
 130  0.533  0.875  0.437- 200 2.52 153 2.65 207 2.69 194 2.90 140 2.99 100 3.74
 131  0.904  0.751  0.706- 205 2.59 187 2.59 203 2.67 179 2.73 197 2.73
 132  0.274  0.757  0.470- 188 2.47 206 2.56 204 2.62 180 2.94 129 3.77
 133  0.435  0.876  0.621- 210 2.40 193 2.62 139 2.62 140 3.13 194 3.20
 134  0.724  0.751  0.708- 177 2.48 195 2.48 208 2.71 197 3.03 179 3.03
 135  0.098  0.758  0.477- 196 2.61 209 2.70 198 2.71 178 2.83 180 2.89 201 2.89  99 3.59
 136  0.680  0.743  0.422- 181 2.50 199 2.54 207 2.56 182 3.06 200 3.09 124 3.68 100 3.76
 137  0.996  0.876  0.581- 147 2.48 201 2.48 205 2.71 196 2.89 203 3.03 149 3.03  99 3.74
 138  0.363  0.876  0.340- 202 2.48 148 2.60  72 2.61 204 2.90 206 3.11
 139  0.410  0.001  0.694-  97 2.62 133 2.62
 140  0.491  0.997  0.528-  91 2.49  94 2.76 130 2.99 133 3.13  97 3.20
 141  0.660  0.126  0.692- 110 2.48  98 2.48
 142  0.001  0.132  0.461- 111 2.42 101 2.76  99 3.27
 143  0.822  0.126  0.699-  92 2.67 107 2.73  95 2.73  98 3.03 110 3.03
 144  0.219  0.090  0.462-  96 2.49 108 2.58  99 3.25
 145  0.695  0.155  0.315- 112 2.51  32 2.76
 146  0.614  0.126  0.514-  94 2.44  91 2.86 103 2.87 100 3.23
 147  0.060  0.001  0.597- 137 2.48 101 2.48  99 2.68
 148  0.448  0.965  0.301- 138 2.60  20 2.79  23 2.80
 149  0.897  0.001  0.590-  95 2.67 128 2.73  92 2.73 101 3.03 137 3.03
 150  0.281  0.040  0.298-  11 2.70  20 2.85  93 2.99 102 3.19
 151  0.976  0.126  0.697-  95 2.59 107 2.59 101 2.71
 152  0.358  0.115  0.494-  96 2.49 108 2.54
 153  0.579  0.001  0.374- 100 2.51 130 2.65  94 2.97
 154  0.743  0.001  0.592-  92 2.59 128 2.59  98 2.71
 155  0.121  0.996  0.313-  93 2.53 129 2.81   8 2.85
 156  0.526  0.126  0.665-  97 2.40 103 2.71  91 2.71
 157  0.410  0.251  0.694- 109 2.62  97 2.62
 158  0.489  0.250  0.530- 103 2.50  94 2.70 106 2.92  97 3.10 109 3.12
 159  0.660  0.376  0.692- 122 2.48 110 2.48
 160  0.016  0.376  0.453- 111 2.50 123 2.59 113 2.99
 161  0.822  0.376  0.699- 104 2.67 119 2.73 107 2.73 110 3.03 122 3.03
 162  0.190  0.353  0.448- 105 2.40 108 2.99 120 3.16 111 3.25 123 3.25
 163  0.718  0.375  0.358- 112 2.48 124 2.67  26 2.98
 164  0.618  0.373  0.514- 106 2.46 103 2.88 115 2.94 124 3.20
 165  0.060  0.251  0.597- 101 2.48 113 2.48 111 3.20
 166  0.448  0.291  0.346- 102 2.56 114 2.59  14 2.85
 167  0.897  0.251  0.590- 107 2.67  92 2.73 104 2.73 113 3.03 101 3.03
 168  0.297  0.248  0.366- 102 2.50 108 2.53 114 3.01
 169  0.976  0.376  0.697- 107 2.59 119 2.59 113 2.71
 170  0.362  0.400  0.468- 114 2.49 120 2.59 108 3.28
 171  0.579  0.252  0.382- 112 2.48 106 2.61  94 2.81
 172  0.743  0.251  0.592- 104 2.59  92 2.59 110 2.71
 173  0.084  0.231  0.338-  93 2.63 111 2.78   2 2.81
 174  0.526  0.376  0.665- 109 2.40 115 2.71 103 2.71
 175  0.410  0.501  0.694- 121 2.62 109 2.62
 176  0.491  0.504  0.529- 115 2.47 118 2.72 106 2.94 121 3.12 109 3.17
 177  0.660  0.626  0.692- 134 2.48 122 2.48
 178  0.024  0.617  0.457- 123 2.48 135 2.83 125 2.94
 179  0.822  0.626  0.699- 116 2.67 131 2.73 119 2.73 122 3.03 134 3.03
 180  0.184  0.627  0.461- 117 2.51 135 2.89 120 2.93 132 2.94 123 2.99
 181  0.711  0.622  0.357- 136 2.50 124 2.52
 182  0.621  0.625  0.510- 118 2.49 115 2.98 127 3.01 124 3.04 136 3.06
 183  0.060  0.501  0.597- 113 2.48 125 2.48 123 2.99
 184  0.444  0.529  0.364- 126 2.46 114 2.56 118 3.23
 185  0.897  0.501  0.590- 119 2.67 104 2.73 116 2.73 125 3.03 113 3.03
 186  0.268  0.513  0.367- 120 2.54 105 2.57 114 2.93 117 2.97
 187  0.976  0.626  0.697- 119 2.59 131 2.59 125 2.71
 188  0.340  0.636  0.485- 132 2.47 120 2.54
 189  0.584  0.498  0.383- 124 2.49 106 2.66 118 2.72
 190  0.743  0.501  0.592- 116 2.59 104 2.59 122 2.71
 191  0.107  0.497  0.355- 117 2.56 105 2.62 123 2.69
 192  0.526  0.626  0.665- 121 2.40 127 2.71 115 2.71
 193  0.410  0.751  0.694- 133 2.62 121 2.62
 194  0.495  0.754  0.526- 127 2.45 118 2.85 130 2.90 133 3.20 121 3.26
 195  0.660  0.876  0.692-  98 2.48 134 2.48
 196  0.027  0.884  0.459-  99 2.50 135 2.61 137 2.89
 197  0.822  0.876  0.699- 128 2.67  95 2.73 131 2.73 134 3.03  98 3.03
 198  0.170  0.882  0.516-  99 2.46 135 2.71
 199  0.722  0.875  0.372- 100 2.46 136 2.54
 200  0.621  0.883  0.497- 130 2.52 100 2.58 136 3.09  91 3.14 127 3.27
 201  0.060  0.751  0.597- 125 2.48 137 2.48 135 2.89
 202  0.425  0.753  0.369- 138 2.48 126 2.52
 203  0.897  0.751  0.590- 131 2.67 116 2.73 128 2.73 137 3.03 125 3.03
 204  0.275  0.746  0.357- 132 2.62 129 2.63 138 2.90 117 3.05
 205  0.976  0.876  0.697- 131 2.59  95 2.59 137 2.71
 206  0.342  0.886  0.473-  96 2.53 132 2.56 138 3.11
 207  0.583  0.749  0.374- 136 2.56 130 2.69 118 2.91
 208  0.743  0.751  0.592- 128 2.59 116 2.59 134 2.71
 209  0.112  0.772  0.361- 117 2.57 129 2.58 135 2.70
 210  0.526  0.876  0.665- 133 2.40  91 2.71 127 2.71
 
  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
     0.572040021  0.000970000  0.596360028
     0.815940022  0.125970006  0.582830012
     0.175451448  0.136819292  0.325913736
     0.528036180  0.128386109  0.455574873
     0.903630018  0.000970000  0.706260026
     0.285858348  0.005288607  0.522794167
     0.434599996  0.125970006  0.620809972
     0.723930001  0.000970000  0.708119988
     0.100650328  0.992242383  0.488042329
     0.671416965  0.988397911  0.426206403
     0.995649993  0.125970006  0.580969989
     0.382110041  0.158842614  0.344160382
     0.572040021  0.250970006  0.596360028
     0.815940022  0.375970006  0.582830012
     0.194288294  0.394560394  0.347646002
     0.536709821  0.374445912  0.447576686
     0.903630018  0.250970006  0.706260026
     0.281471217  0.226589330  0.474092020
     0.434599996  0.375970006  0.620809972
     0.723930001  0.250970006  0.708119988
     0.074555801  0.240574840  0.458377241
     0.680274382  0.241398452  0.406177068
     0.995649993  0.375970006  0.580969989
     0.370010849  0.407392790  0.359788872
     0.572040021  0.500970006  0.596360028
     0.815940022  0.625970006  0.582830012
     0.170574548  0.631882260  0.352701514
     0.533120826  0.619396004  0.450873948
     0.903630018  0.500970006  0.706260026
     0.276496283  0.503778946  0.476886177
     0.434599996  0.625970006  0.620809972
     0.723930001  0.500970006  0.708119988
     0.090970476  0.495438390  0.470739173
     0.679876673  0.503137118  0.425800368
     0.995649993  0.625970006  0.580969989
     0.393985948  0.632784683  0.301112765
     0.572040021  0.750970006  0.596360028
     0.815940022  0.875970006  0.582830012
     0.199384333  0.869924942  0.346693671
     0.532640558  0.874616809  0.436825100
     0.903630018  0.750970006  0.706260026
     0.273607845  0.756958735  0.470109217
     0.434599996  0.875970006  0.620809972
     0.723930001  0.750970006  0.708119988
     0.098027835  0.757931179  0.477339796
     0.679751781  0.743332271  0.422298517
     0.995649993  0.875970006  0.580969989
     0.362686699  0.876220557  0.339666107
     0.410349995  0.000970000  0.694289982
     0.490911534  0.997207621  0.528278564
     0.659539998  0.125970006  0.692489982
     0.000750200  0.132290826  0.461016674
     0.822189987  0.125970006  0.698670030
     0.218945881  0.090457136  0.461806507
     0.695030774  0.154934338  0.314703496
     0.613545274  0.125588193  0.514229259
     0.060029984  0.000970000  0.596610010
     0.448227658  0.964938121  0.301142821
     0.897390008  0.000970000  0.590420008
     0.280951881  0.040432694  0.298372797
     0.976329982  0.125970006  0.696969986
     0.358145608  0.115038249  0.493854408
     0.579082390  0.000786372  0.374081454
     0.743239999  0.000970000  0.592130005
     0.120694975  0.996402844  0.312740502
     0.525900006  0.125970006  0.664619982
     0.410349995  0.250970006  0.694289982
     0.488827196  0.250028663  0.530132836
     0.659539998  0.375970006  0.692489982
     0.016142075  0.375641039  0.452525438
     0.822189987  0.375970006  0.698670030
     0.189651512  0.353343648  0.448146005
     0.717871638  0.374556782  0.358166142
     0.618024121  0.373038281  0.513651326
     0.060029984  0.250970006  0.596610010
     0.447642029  0.291476592  0.345629862
     0.897390008  0.250970006  0.590420008
     0.296673614  0.247674661  0.365961136
     0.976329982  0.375970006  0.696969986
     0.361929379  0.400093752  0.467811782
     0.578905582  0.251734289  0.382153360
     0.743239999  0.250970006  0.592130005
     0.083978811  0.231085910  0.338073694
     0.525900006  0.375970006  0.664619982
     0.410349995  0.500970006  0.694289982
     0.490894700  0.503894123  0.529334327
     0.659539998  0.625970006  0.692489982
     0.023708184  0.617255750  0.456519329
     0.822189987  0.625970006  0.698670030
     0.183504691  0.626724755  0.460818161
     0.710623003  0.621965367  0.356884810
     0.620542115  0.624588276  0.509994402
     0.060029984  0.500970006  0.596610010
     0.444120559  0.528875541  0.363809574
     0.897390008  0.500970006  0.590420008
     0.268063175  0.513452125  0.367088040
     0.976329982  0.625970006  0.696969986
     0.340488647  0.636201003  0.485204153
     0.584143553  0.498151535  0.382902806
     0.743239999  0.500970006  0.592130005
     0.106733406  0.497446009  0.355010450
     0.525900006  0.625970006  0.664619982
     0.410349995  0.750970006  0.694289982
     0.494750992  0.754498424  0.526149358
     0.659539998  0.875970006  0.692489982
     0.026645114  0.884194156  0.459477750
     0.822189987  0.875970006  0.698670030
     0.170466215  0.881837278  0.516151790
     0.722393412  0.875399093  0.371560801
     0.620782759  0.883326746  0.496888573
     0.060029984  0.750970006  0.596610010
     0.424543768  0.753477068  0.368840497
     0.897390008  0.750970006  0.590420008
     0.275407693  0.746327253  0.356544251
     0.976329982  0.875970006  0.696969986
     0.341785572  0.886216004  0.472873961
     0.582975273  0.749177081  0.374053073
     0.743239999  0.750970006  0.592130005
     0.112094156  0.772121698  0.361352800
     0.525900006  0.875970006  0.664619982

  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
                91          91
                92          92
                93          93
                94          94
                95          95
                96          96
                97          97
                98          98
                99          99
               100         100
               101         101
               102         102
               103         103
               104         104
               105         105
               106         106
               107         107
               108         108
               109         109
               110         110
               111         111
               112         112
               113         113
               114         114
               115         115
               116         116
               117         117
               118         118
               119         119
               120         120
               121         121
               122         122
               123         123
               124         124
               125         125
               126         126
               127         127
               128         128
               129         129
               130         130
               131         131
               132         132
               133         133
               134         134
               135         135
               136         136
               137         137
               138         138
               139         139
               140         140
               141         141
               142         142
               143         143
               144         144
               145         145
               146         146
               147         147
               148         148
               149         149
               150         150
               151         151
               152         152
               153         153
               154         154
               155         155
               156         156
               157         157
               158         158
               159         159
               160         160
               161         161
               162         162
               163         163
               164         164
               165         165
               166         166
               167         167
               168         168
               169         169
               170         170
               171         171
               172         172
               173         173
               174         174
               175         175
               176         176
               177         177
               178         178
               179         179
               180         180
               181         181
               182         182
               183         183
               184         184
               185         185
               186         186
               187         187
               188         188
               189         189
               190         190
               191         191
               192         192
               193         193
               194         194
               195         195
               196         196
               197         197
               198         198
               199         199
               200         200
               201         201
               202         202
               203         203
               204         204
               205         205
               206         206
               207         207
               208         208
               209         209
               210         210

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

 
 
 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 =    210
   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=   8198
   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  48  72
   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   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 32.07121.75 32.07
  Ionic Valenz
   ZVAL   =  12.00  6.00  5.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00
   NELECT =    1428.0000    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.               =      39.96       269.68
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.907185  1.714331 11.197387  0.822985
  Thomas-Fermi vector in A             =   2.030962
 
 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          246
 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
   0.57204002  0.00097000  0.59636003
   0.81594002  0.12597001  0.58283001
   0.17545145  0.13681929  0.32591374
   0.52803618  0.12838611  0.45557487
   0.90363002  0.00097000  0.70626003
   0.28585835  0.00528861  0.52279417
   0.43460000  0.12597001  0.62080997
   0.72393000  0.00097000  0.70811999
   0.10065033  0.99224238  0.48804233
   0.67141697  0.98839791  0.42620640
   0.99564999  0.12597001  0.58096999
   0.38211004  0.15884261  0.34416038
   0.57204002  0.25097001  0.59636003
   0.81594002  0.37597001  0.58283001
   0.19428829  0.39456039  0.34764600
   0.53670982  0.37444591  0.44757669
   0.90363002  0.25097001  0.70626003
   0.28147122  0.22658933  0.47409202
   0.43460000  0.37597001  0.62080997
   0.72393000  0.25097001  0.70811999
   0.07455580  0.24057484  0.45837724
   0.68027438  0.24139845  0.40617707
   0.99564999  0.37597001  0.58096999
   0.37001085  0.40739279  0.35978887
   0.57204002  0.50097001  0.59636003
   0.81594002  0.62597001  0.58283001
   0.17057455  0.63188226  0.35270151
   0.53312083  0.61939600  0.45087395
   0.90363002  0.50097001  0.70626003
   0.27649628  0.50377895  0.47688618
   0.43460000  0.62597001  0.62080997
   0.72393000  0.50097001  0.70811999
   0.09097048  0.49543839  0.47073917
   0.67987667  0.50313712  0.42580037
   0.99564999  0.62597001  0.58096999
   0.39398595  0.63278468  0.30111277
   0.57204002  0.75097001  0.59636003
   0.81594002  0.87597001  0.58283001
   0.19938433  0.86992494  0.34669367
   0.53264056  0.87461681  0.43682510
   0.90363002  0.75097001  0.70626003
   0.27360785  0.75695874  0.47010922
   0.43460000  0.87597001  0.62080997
   0.72393000  0.75097001  0.70811999
   0.09802784  0.75793118  0.47733980
   0.67975178  0.74333227  0.42229852
   0.99564999  0.87597001  0.58096999
   0.36268670  0.87622056  0.33966611
   0.41034999  0.00097000  0.69428998
   0.49091153  0.99720762  0.52827856
   0.65954000  0.12597001  0.69248998
   0.00075020  0.13229083  0.46101667
   0.82218999  0.12597001  0.69867003
   0.21894588  0.09045714  0.46180651
   0.69503077  0.15493434  0.31470350
   0.61354527  0.12558819  0.51422926
   0.06002998  0.00097000  0.59661001
   0.44822766  0.96493812  0.30114282
   0.89739001  0.00097000  0.59042001
   0.28095188  0.04043269  0.29837280
   0.97632998  0.12597001  0.69696999
   0.35814561  0.11503825  0.49385441
   0.57908239  0.00078637  0.37408145
   0.74324000  0.00097000  0.59213001
   0.12069498  0.99640284  0.31274050
   0.52590001  0.12597001  0.66461998
   0.41034999  0.25097001  0.69428998
   0.48882720  0.25002866  0.53013284
   0.65954000  0.37597001  0.69248998
   0.01614208  0.37564104  0.45252544
   0.82218999  0.37597001  0.69867003
   0.18965151  0.35334365  0.44814601
   0.71787164  0.37455678  0.35816614
   0.61802412  0.37303828  0.51365133
   0.06002998  0.25097001  0.59661001
   0.44764203  0.29147659  0.34562986
   0.89739001  0.25097001  0.59042001
   0.29667361  0.24767466  0.36596114
   0.97632998  0.37597001  0.69696999
   0.36192938  0.40009375  0.46781178
   0.57890558  0.25173429  0.38215336
   0.74324000  0.25097001  0.59213001
   0.08397881  0.23108591  0.33807369
   0.52590001  0.37597001  0.66461998
   0.41034999  0.50097001  0.69428998
   0.49089470  0.50389412  0.52933433
   0.65954000  0.62597001  0.69248998
   0.02370818  0.61725575  0.45651933
   0.82218999  0.62597001  0.69867003
   0.18350469  0.62672475  0.46081816
   0.71062300  0.62196537  0.35688481
   0.62054212  0.62458828  0.50999440
   0.06002998  0.50097001  0.59661001
   0.44412056  0.52887554  0.36380957
   0.89739001  0.50097001  0.59042001
   0.26806317  0.51345212  0.36708804
   0.97632998  0.62597001  0.69696999
   0.34048865  0.63620100  0.48520415
   0.58414355  0.49815154  0.38290281
   0.74324000  0.50097001  0.59213001
   0.10673341  0.49744601  0.35501045
   0.52590001  0.62597001  0.66461998
   0.41034999  0.75097001  0.69428998
   0.49475099  0.75449842  0.52614936
   0.65954000  0.87597001  0.69248998
   0.02664511  0.88419416  0.45947775
   0.82218999  0.87597001  0.69867003
   0.17046621  0.88183728  0.51615179
   0.72239341  0.87539909  0.37156080
   0.62078276  0.88332675  0.49688857
   0.06002998  0.75097001  0.59661001
   0.42454377  0.75347707  0.36884050
   0.89739001  0.75097001  0.59042001
   0.27540769  0.74632725  0.35654425
   0.97632998  0.87597001  0.69696999
   0.34178557  0.88621600  0.47287396
   0.58297527  0.74917708  0.37405307
   0.74324000  0.75097001  0.59213001
   0.11209416  0.77212170  0.36135280
   0.52590001  0.87597001  0.66461998
 
 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
  13.63776335  0.01484538 13.71628064
  19.44928734  1.92791029 13.40509028
   4.17936526  2.09395338  7.49601593
  12.58541962  1.96488757 10.47822207
  21.54307414  0.01484538 16.24398060
   6.81490446  0.08093958 12.02426583
  10.35790506  1.92791029 14.27862936
  17.25891449  0.01484538 16.28675972
   2.37414079 15.18579189 11.22497358
  15.98166925 15.12695410  9.80274726
  23.73368429  1.92791029 13.36230975
   9.10566971  2.43100973  7.91568879
  13.63135732  3.84097510 13.71628064
  19.44288131  5.75403991 13.40509028
   4.62184294  6.03855684  7.99585805
  12.78589952  5.73071437 10.29426379
  21.53666811  3.84097510 16.24398060
   6.70464190  3.46784059 10.90411645
  10.35149903  5.75403991 14.27862936
  17.25250847  3.84097510 16.28675972
   1.77129194  3.68188208 10.54267655
  16.21197675  3.69448707  9.34207256
  23.72727826  5.75403991 13.36230975
   8.81084861  6.23495049  8.27514406
  13.62495130  7.66710472 13.71628064
  19.43647528  9.58016953 13.40509028
   4.05041139  9.67065372  8.11213483
  12.69405903  9.47955759 10.37010080
  21.53026208  7.66710472 16.24398060
   6.57893367  7.71009419 10.96838206
  10.34509301  9.58016953 14.27862936
  17.24610244  7.66710472 16.28675972
   2.15609730  7.58244599 10.82700098
  16.19578831  7.70027133  9.79340846
  23.72087224  9.58016953 13.36230975
   9.37665434  9.68446487  6.92559360
  13.61854527 11.49323434 13.71628064
  19.43006926 13.40629915 13.40509028
   4.73115488 13.31378235  7.97395444
  12.67606934 13.38558913 10.04697730
  21.52385606 11.49323434 16.24398060
   6.50358401 11.58488896 10.81251199
  10.33868698 13.40629915 14.27862936
  17.23969641 11.49323434 16.28675972
   2.31762296 11.59977174 10.97881531
  16.18665601 11.37634248  9.71286589
  23.71446621 13.40629915 13.36230975
   8.62422304 13.41013371  7.81232047
   9.78297304  0.01484538 15.96866959
  11.67808229 15.26178246 12.15040696
  15.72061395  1.92791029 15.92726959
   0.01449540  2.02464739 10.60338351
  19.59829037  1.92791029 16.06941069
   5.21748746  1.38440291 10.62154967
  16.56599384  2.37119544  7.23818041
  14.62408105  1.92206682 11.82727297
   1.43112712  0.01484538 13.72203023
  10.66129916 14.76791330  6.92628489
  21.39430844  0.01484538 13.57966018
   6.69703070  0.61880291  6.86257432
  23.27308327  1.92791029 16.03030968
   8.53546524  1.76060500 11.35865139
  13.80566249  0.01203504  8.60387345
  17.71927680  0.01484538 13.61899012
   2.85191099 15.24946574  7.19303154
  12.53455382  1.92791029 15.28625959
   9.77656701  3.84097510 15.96866959
  11.64753618  3.82656830 12.19305523
  15.71420792  5.75403991 15.92726959
   0.37521160  5.74900522 10.40808507
  19.59188435  5.75403991 16.06941069
   4.51235533  5.40775440 10.30735813
  17.10490655  5.73241119  8.23782126
  14.72451884  5.70917126 11.81398049
   1.42472110  3.84097510 13.72203023
  10.66459425  4.46090889  7.94948683
  21.38790241  3.84097510 13.57966018
   7.06653617  3.79054143  8.41710613
  23.26667724  5.75403991 16.03030968
   8.61836839  6.12324222 10.75967098
  13.79501695  3.85267207  8.78952729
  17.71287077  3.84097510 13.61899012
   1.99618547  3.53665859  7.77569495
  12.52814779  5.75403991 15.28625959
   9.77016099  7.66710472 15.96866959
  11.69032169  7.71185692 12.17468953
  15.70780190  9.58016953 15.92726959
   0.54940116  9.44680204 10.49994458
  19.58547832  9.58016953 16.06941069
   4.35880617  9.59172060 10.59881769
  16.92575498  9.51888046  8.20835062
  14.77810363  9.55902281 11.72987125
   1.41831507  7.66710472 13.72203023
  10.57455709  8.09418549  8.36762021
  21.38149638  7.66710472 13.57966018
   6.37763526  7.85813753  8.44302492
  23.26027122  9.58016953 16.03030968
   8.10115804  9.73675001 11.15969552
  13.91357920  7.62396938  8.80676453
  17.70646475  7.66710472 13.61899012
   2.53184387  7.61317165  8.16524035
  12.52174176  9.58016953 15.28625959
   9.76375496 11.49323434 15.96866959
  11.77583657 11.54723508 12.10143524
  15.70139587 13.40629915 15.92726959
   0.61257933 13.53216581 10.56798825
  19.57907229 13.40629915 16.06941069
   4.04142379 13.49609493 11.87149117
  17.19987480 13.39756160  8.54589843
  14.77721079 13.51889051 11.42843719
   1.41190904 11.49323434 13.72203023
  10.10207905 11.53160372  8.48333142
  21.37509036 11.49323434 13.57966018
   6.54676592 11.42217923  8.20051778
  23.25386519 13.40629915 16.03030968
   8.12567111 13.56310922 10.87610110
  13.87929438 11.46579449  8.60322067
  17.70005872 11.49323434 13.61899012
   2.65260913 11.81695081  8.31111440
  12.51533574 13.40629915 15.28625959
 


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


 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   124089. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      61521. kBytes
   fftplans  :       3775. kBytes
   grid      :       5864. kBytes
   one-center:        688. kBytes
   wavefun   :      22241. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0000
 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    1428.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          467 (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      0.0522: real time      0.0523


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


    POTLOK:  cpu time      0.4379: real time      0.4471
    SETDIJ:  cpu time      0.0917: real time      0.0937
     EDDAV:  cpu time     31.1221: real time     31.2268
       DOS:  cpu time      0.0135: real time      0.0259
    --------------------------------------------
      LOOP:  cpu time     31.6652: real time     31.7935

 eigenvalue-minimisations  :  3872
 total energy-change (2. order) : 0.1333969E+05  (-0.4818682E+05)
 number of electron    1428.0000000 magnetization 
 augmentation part     1428.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -101025.81535544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -517.19476237
  PAW double counting   =     65889.85757048   -62025.14385338
  entropy T*S    EENTRO =        -1.34465833
  eigenvalues    EBANDS =      3362.15992818
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     13339.68897610 eV

  energy without entropy =    13341.03363443  energy(sigma->0) =    13340.36130527


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




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


     EDDAV:  cpu time     34.7480: real time     34.8036
       DOS:  cpu time      0.0083: real time      0.0083
    --------------------------------------------
      LOOP:  cpu time     34.7563: real time     34.8119

 eigenvalue-minimisations  :  4560
 total energy-change (2. order) :-0.1103958E+05  (-0.1000182E+05)
 number of electron    1428.0000000 magnetization 
 augmentation part     1428.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -101025.81535544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -517.19476237
  PAW double counting   =     65889.85757048   -62025.14385338
  entropy T*S    EENTRO =        -8.12684761
  eigenvalues    EBANDS =     -7670.64155501
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      2300.10530363 eV

  energy without entropy =     2308.23215124  energy(sigma->0) =     2304.16872743


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




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


     EDDAV:  cpu time     33.7892: real time     33.8146
       DOS:  cpu time      0.0157: real time      0.0157
    --------------------------------------------
      LOOP:  cpu time     33.8049: real time     33.8302

 eigenvalue-minimisations  :  4336
 total energy-change (2. order) :-0.3123813E+04  (-0.2879888E+04)
 number of electron    1428.0000000 magnetization 
 augmentation part     1428.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -101025.81535544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -517.19476237
  PAW double counting   =     65889.85757048   -62025.14385338
  entropy T*S    EENTRO =       -10.61649685
  eigenvalues    EBANDS =    -10791.96513238
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -823.70792299 eV

  energy without entropy =     -813.09142613  energy(sigma->0) =     -818.39967456


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




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


     EDDAV:  cpu time     40.8760: real time     40.9761
       DOS:  cpu time      0.0116: real time      0.0116
    --------------------------------------------
      LOOP:  cpu time     40.8876: real time     40.9876

 eigenvalue-minimisations  :  5408
 total energy-change (2. order) :-0.3277751E+03  (-0.3068082E+03)
 number of electron    1428.0000000 magnetization 
 augmentation part     1428.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -101025.81535544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -517.19476237
  PAW double counting   =     65889.85757048   -62025.14385338
  entropy T*S    EENTRO =        -6.13651921
  eigenvalues    EBANDS =    -11124.22025516
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1151.48306812 eV

  energy without entropy =    -1145.34654891  energy(sigma->0) =    -1148.41480852


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




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


     EDDAV:  cpu time     46.1093: real time     46.1709
       DOS:  cpu time      0.0118: real time      0.0119
    CHARGE:  cpu time      0.2969: real time      0.4106
    MIXING:  cpu time      0.0042: real time      0.0577
    --------------------------------------------
      LOOP:  cpu time     46.4222: real time     46.6511

 eigenvalue-minimisations  :  6384
 total energy-change (2. order) :-0.1979010E+02  (-0.1858204E+02)
 number of electron    1427.9999727 magnetization 
 augmentation part     -186.7173500 magnetization 

 Broyden mixing:
  rms(total) = 0.81788E+01    rms(broyden)= 0.81786E+01
  rms(prec ) = 0.85264E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -101025.81535544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -517.19476237
  PAW double counting   =     65889.85757048   -62025.14385338
  entropy T*S    EENTRO =        -5.12559622
  eigenvalues    EBANDS =    -11145.02128089
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.27317086 eV

  energy without entropy =    -1166.14757464  energy(sigma->0) =    -1168.71037275


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




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


    POTLOK:  cpu time      0.4865: real time      0.4978
    SETDIJ:  cpu time      0.0783: real time      0.0792
     EDDAV:  cpu time     47.2172: real time     47.2561
       DOS:  cpu time      0.0171: real time      0.0171
    CHARGE:  cpu time      0.2893: real time      0.2893
    MIXING:  cpu time      0.0036: real time      0.0179
    --------------------------------------------
      LOOP:  cpu time     48.0919: real time     48.1574

 eigenvalue-minimisations  :  6656
 total energy-change (2. order) : 0.1544608E+02  (-0.1033452E+02)
 number of electron    1427.9999742 magnetization 
 augmentation part     -180.1079641 magnetization 

 Broyden mixing:
  rms(total) = 0.13408E+02    rms(broyden)= 0.13408E+02
  rms(prec ) = 0.15125E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1157
  0.1157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -101549.24306492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -504.77786497
  PAW double counting   =     68862.39483576   -65005.09094963
  entropy T*S    EENTRO =        -2.50164152
  eigenvalues    EBANDS =    -10613.77851665
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1155.82709495 eV

  energy without entropy =    -1153.32545344  energy(sigma->0) =    -1154.57627420


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




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


    POTLOK:  cpu time      0.4179: real time      0.4182
    SETDIJ:  cpu time      0.0765: real time      0.0765
     EDDAV:  cpu time     46.1771: real time     46.2482
       DOS:  cpu time      0.0173: real time      0.0173
    CHARGE:  cpu time      0.3000: real time      0.3000
    MIXING:  cpu time      0.0036: real time      0.0169
    --------------------------------------------
      LOOP:  cpu time     46.9924: real time     47.0772

 eigenvalue-minimisations  :  6320
 total energy-change (2. order) : 0.4277125E+01  (-0.1166871E+02)
 number of electron    1427.9999737 magnetization 
 augmentation part     -182.0196236 magnetization 

 Broyden mixing:
  rms(total) = 0.11526E+02    rms(broyden)= 0.11526E+02
  rms(prec ) = 0.12881E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1388
  0.1894  0.0883

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -101564.65918335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -503.54668570
  PAW double counting   =     69203.11901256   -65347.05262758
  entropy T*S    EENTRO =        -3.37163658
  eigenvalues    EBANDS =    -10593.20895661
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1151.54997029 eV

  energy without entropy =    -1148.17833371  energy(sigma->0) =    -1149.86415200


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




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


    POTLOK:  cpu time      0.5174: real time      0.5264
    SETDIJ:  cpu time      0.0905: real time      0.0905
     EDDAV:  cpu time     47.2382: real time     47.2910
       DOS:  cpu time      0.0106: real time      0.0106
    CHARGE:  cpu time      0.3046: real time      0.3046
    MIXING:  cpu time      0.0041: real time      0.0041
    --------------------------------------------
      LOOP:  cpu time     48.1654: real time     48.2271

 eigenvalue-minimisations  :  6528
 total energy-change (2. order) : 0.4901494E+01  (-0.5995802E+01)
 number of electron    1427.9999733 magnetization 
 augmentation part     -183.4649400 magnetization 

 Broyden mixing:
  rms(total) = 0.11066E+02    rms(broyden)= 0.11066E+02
  rms(prec ) = 0.12215E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1678
  0.3174  0.0929  0.0929

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -101561.98852872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -501.93035300
  PAW double counting   =     69690.23324170   -65835.73738199
  entropy T*S    EENTRO =        -3.58996972
  eigenvalues    EBANDS =    -10590.80559109
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1146.64847585 eV

  energy without entropy =    -1143.05850614  energy(sigma->0) =    -1144.85349100


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




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


    POTLOK:  cpu time      0.4862: real time      0.4963
    SETDIJ:  cpu time      0.0748: real time      0.0749
     EDDAV:  cpu time     47.7562: real time     47.7924
       DOS:  cpu time      0.0070: real time      0.0077
    CHARGE:  cpu time      0.3068: real time      0.3070
    MIXING:  cpu time      0.0037: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time     48.6348: real time     48.6820

 eigenvalue-minimisations  :  6720
 total energy-change (2. order) : 0.2053334E+01  (-0.1165145E+02)
 number of electron    1427.9999808 magnetization 
 augmentation part     -183.0564861 magnetization 

 Broyden mixing:
  rms(total) = 0.11827E+02    rms(broyden)= 0.11827E+02
  rms(prec ) = 0.13234E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1874
  0.4615  0.1065  0.1065  0.0752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -101587.47006872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -499.89154968
  PAW double counting   =     70334.54102564   -66481.89260901
  entropy T*S    EENTRO =        -2.93391668
  eigenvalues    EBANDS =    -10564.11813040
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1144.59514189 eV

  energy without entropy =    -1141.66122520  energy(sigma->0) =    -1143.12818355


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




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


    POTLOK:  cpu time      0.4729: real time      0.4854
    SETDIJ:  cpu time      0.0746: real time      0.0769
     EDDAV:  cpu time     46.0254: real time     46.1276
       DOS:  cpu time      0.0077: real time      0.0077
    CHARGE:  cpu time      0.3033: real time      0.3035
    MIXING:  cpu time      0.0041: real time      0.0041
    --------------------------------------------
      LOOP:  cpu time     46.8880: real time     47.0051

 eigenvalue-minimisations  :  6368
 total energy-change (2. order) : 0.2691142E+01  (-0.1232990E+02)
 number of electron    1427.9999750 magnetization 
 augmentation part     -183.0732016 magnetization 

 Broyden mixing:
  rms(total) = 0.98479E+01    rms(broyden)= 0.98478E+01
  rms(prec ) = 0.10819E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2522
  0.8316  0.1328  0.1328  0.0819  0.0819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -101658.88935007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -497.87827355
  PAW double counting   =     70985.36441713   -67134.55349831
  entropy T*S    EENTRO =        -4.04442379
  eigenvalues    EBANDS =    -10489.07297823
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1141.90399986 eV

  energy without entropy =    -1137.85957607  energy(sigma->0) =    -1139.88178797


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




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


    POTLOK:  cpu time      0.4444: real time      0.4545
    SETDIJ:  cpu time      0.0934: real time      0.1007
     EDDAV:  cpu time     47.0413: real time     47.0961
       DOS:  cpu time      0.0115: real time      0.0115
    CHARGE:  cpu time      0.2901: real time      0.2904
    MIXING:  cpu time      0.0043: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time     47.8849: real time     47.9575

 eigenvalue-minimisations  :  6448
 total energy-change (2. order) :-0.2465756E+01  (-0.8586981E+01)
 number of electron    1427.9999732 magnetization 
 augmentation part     -181.2979392 magnetization 

 Broyden mixing:
  rms(total) = 0.10198E+02    rms(broyden)= 0.10198E+02
  rms(prec ) = 0.11396E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3071
  1.2567  0.1520  0.1520  0.1043  0.1043  0.0736

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -101769.52905601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -493.73446949
  PAW double counting   =     72362.27431065   -68515.38344470
  entropy T*S    EENTRO =        -3.96307696
  eigenvalues    EBANDS =    -10381.20412639
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1144.36975594 eV

  energy without entropy =    -1140.40667898  energy(sigma->0) =    -1142.38821746


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




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


    POTLOK:  cpu time      0.4595: real time      0.4972
    SETDIJ:  cpu time      0.0763: real time      0.0764
     EDDAV:  cpu time     45.6746: real time     45.7705
       DOS:  cpu time      0.0134: real time      0.0134
    CHARGE:  cpu time      0.2720: real time      0.2721
    MIXING:  cpu time      0.0042: real time      0.0042
    --------------------------------------------
      LOOP:  cpu time     46.4999: real time     46.6338

 eigenvalue-minimisations  :  6320
 total energy-change (2. order) :-0.1181385E+02  (-0.1473431E+02)
 number of electron    1427.9999716 magnetization 
 augmentation part     -178.9202338 magnetization 

 Broyden mixing:
  rms(total) = 0.11637E+02    rms(broyden)= 0.11636E+02
  rms(prec ) = 0.13168E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3847
  1.9579  0.1745  0.1745  0.1097  0.1097  0.0936  0.0732

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -101883.63735798
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -489.32515631
  PAW double counting   =     73899.26928518   -70056.83706600
  entropy T*S    EENTRO =        -2.76423931
  eigenvalues    EBANDS =    -10280.05917584
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1156.18360329 eV

  energy without entropy =    -1153.41936398  energy(sigma->0) =    -1154.80148363


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




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


    POTLOK:  cpu time      0.4793: real time      0.4897
    SETDIJ:  cpu time      0.0755: real time      0.0755
     EDDAV:  cpu time     46.2449: real time     46.3603
       DOS:  cpu time      0.0074: real time      0.0074
    CHARGE:  cpu time      0.2780: real time      0.2790
    MIXING:  cpu time      0.0046: real time      0.0046
    --------------------------------------------
      LOOP:  cpu time     47.0897: real time     47.2166

 eigenvalue-minimisations  :  6416
 total energy-change (2. order) : 0.1450009E+01  (-0.1489582E+02)
 number of electron    1427.9999733 magnetization 
 augmentation part     -175.3502271 magnetization 

 Broyden mixing:
  rms(total) = 0.10011E+02    rms(broyden)= 0.10011E+02
  rms(prec ) = 0.11167E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4816
  2.9169  0.2079  0.2079  0.1231  0.1231  0.1005  0.1005  0.0728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102071.86376473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -482.84157675
  PAW double counting   =     76213.24981391   -72377.41407694
  entropy T*S    EENTRO =        -4.39294398
  eigenvalues    EBANDS =    -10088.64115302
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1154.73359455 eV

  energy without entropy =    -1150.34065057  energy(sigma->0) =    -1152.53712256


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




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


    POTLOK:  cpu time      0.4279: real time      0.4401
    SETDIJ:  cpu time      0.0880: real time      0.0880
     EDDAV:  cpu time     46.2691: real time     46.3218
       DOS:  cpu time      0.0194: real time      0.0194
    CHARGE:  cpu time      0.3261: real time      0.3272
    MIXING:  cpu time      0.0049: real time      0.0049
    --------------------------------------------
      LOOP:  cpu time     47.1354: real time     47.2014

 eigenvalue-minimisations  :  6272
 total energy-change (2. order) :-0.2452604E+01  (-0.8519572E+01)
 number of electron    1427.9999749 magnetization 
 augmentation part     -175.8930369 magnetization 

 Broyden mixing:
  rms(total) = 0.11056E+02    rms(broyden)= 0.11056E+02
  rms(prec ) = 0.12538E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4825
  3.2543  0.2269  0.2269  0.1300  0.1300  0.1039  0.1039  0.0735  0.0935

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102313.97510257
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -473.97890397
  PAW double counting   =     79576.17537034   -75750.41240605
  entropy T*S    EENTRO =        -3.36024889
  eigenvalues    EBANDS =     -9848.80501411
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1157.18619829 eV

  energy without entropy =    -1153.82594940  energy(sigma->0) =    -1155.50607385


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




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


    POTLOK:  cpu time      0.4221: real time      0.4316
    SETDIJ:  cpu time      0.0895: real time      0.0895
     EDDAV:  cpu time     46.2160: real time     46.2797
       DOS:  cpu time      0.0080: real time      0.0080
    CHARGE:  cpu time      0.3006: real time      0.3009
    MIXING:  cpu time      0.0142: real time      0.0142
    --------------------------------------------
      LOOP:  cpu time     47.0503: real time     47.1241

 eigenvalue-minimisations  :  6400
 total energy-change (2. order) : 0.9090638E+01  (-0.1036103E+02)
 number of electron    1427.9999765 magnetization 
 augmentation part     -181.6750390 magnetization 

 Broyden mixing:
  rms(total) = 0.10266E+02    rms(broyden)= 0.10266E+02
  rms(prec ) = 0.11522E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5027
  3.7635  0.2502  0.2502  0.1406  0.1406  0.1103  0.1103  0.0728  0.0942  0.0942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102404.43554405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -470.86624418
  PAW double counting   =     80906.90844684   -77085.02748929
  entropy T*S    EENTRO =        -3.05737312
  eigenvalues    EBANDS =     -9748.78746341
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1148.09556026 eV

  energy without entropy =    -1145.03818714  energy(sigma->0) =    -1146.56687370


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




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


    POTLOK:  cpu time      0.4349: real time      0.4484
    SETDIJ:  cpu time      0.0783: real time      0.0803
     EDDAV:  cpu time     45.4885: real time     45.5165
       DOS:  cpu time      0.0145: real time      0.0145
    CHARGE:  cpu time      0.3003: real time      0.3004
    MIXING:  cpu time      0.0053: real time      0.0053
    --------------------------------------------
      LOOP:  cpu time     46.3218: real time     46.3652

 eigenvalue-minimisations  :  6288
 total energy-change (2. order) :-0.9109918E+00  (-0.6366056E+01)
 number of electron    1427.9999751 magnetization 
 augmentation part     -181.5569613 magnetization 

 Broyden mixing:
  rms(total) = 0.11673E+02    rms(broyden)= 0.11673E+02
  rms(prec ) = 0.13383E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5039
  4.1380  0.2715  0.2715  0.1469  0.1469  0.1156  0.1156  0.0917  0.0917  0.0765
  0.0765

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102488.53076771
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -466.96495776
  PAW double counting   =     82626.69952805   -78808.65728667
  entropy T*S    EENTRO =        -1.53884972
  eigenvalues    EBANDS =     -9667.18432524
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1149.00655208 eV

  energy without entropy =    -1147.46770237  energy(sigma->0) =    -1148.23712723


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




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


    POTLOK:  cpu time      0.3857: real time      0.3938
    SETDIJ:  cpu time      0.0759: real time      0.0759
     EDDAV:  cpu time     47.2255: real time     47.3016
       DOS:  cpu time      0.0193: real time      0.0193
    CHARGE:  cpu time      0.3081: real time      0.3081
    MIXING:  cpu time      0.0061: real time      0.0061
    --------------------------------------------
      LOOP:  cpu time     48.0206: real time     48.1049

 eigenvalue-minimisations  :  6448
 total energy-change (2. order) : 0.8948989E+01  (-0.1220866E+02)
 number of electron    1427.9999741 magnetization 
 augmentation part     -182.3418969 magnetization 

 Broyden mixing:
  rms(total) = 0.92863E+01    rms(broyden)= 0.92862E+01
  rms(prec ) = 0.10519E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4982
  4.4008  0.2999  0.2999  0.1543  0.1543  0.1193  0.1193  0.0950  0.0950  0.0929
  0.0736  0.0736

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102547.38866173
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -464.17810611
  PAW double counting   =     83897.53092305   -80082.37497294
  entropy T*S    EENTRO =        -3.34386481
  eigenvalues    EBANDS =     -9597.47298778
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.05756337 eV

  energy without entropy =    -1136.71369855  energy(sigma->0) =    -1138.38563096


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




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


    POTLOK:  cpu time      0.4076: real time      0.4193
    SETDIJ:  cpu time      0.1267: real time      0.1268
     EDDAV:  cpu time     44.7798: real time     44.8307
       DOS:  cpu time      0.0079: real time      0.0079
    CHARGE:  cpu time      0.3305: real time      0.3305
    MIXING:  cpu time      0.0055: real time      0.0055
    --------------------------------------------
      LOOP:  cpu time     45.6580: real time     45.7207

 eigenvalue-minimisations  :  6128
 total energy-change (2. order) : 0.8889585E+01  (-0.4854303E+01)
 number of electron    1427.9999726 magnetization 
 augmentation part     -185.1436596 magnetization 

 Broyden mixing:
  rms(total) = 0.94274E+01    rms(broyden)= 0.94273E+01
  rms(prec ) = 0.10630E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4962
  4.7028  0.3286  0.3286  0.1604  0.1604  0.1194  0.1194  0.1022  0.1022  0.0898
  0.0898  0.0737  0.0737

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102566.63473622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -462.24868969
  PAW double counting   =     84945.21298508   -81132.32241188
  entropy T*S    EENTRO =        -3.19087783
  eigenvalues    EBANDS =     -9569.15435509
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1131.16797867 eV

  energy without entropy =    -1127.97710084  energy(sigma->0) =    -1129.57253976


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




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


    POTLOK:  cpu time      0.4412: real time      0.4528
    SETDIJ:  cpu time      0.0750: real time      0.0750
     EDDAV:  cpu time     45.8675: real time     45.9018
       DOS:  cpu time      0.0107: real time      0.0107
    CHARGE:  cpu time      0.3141: real time      0.3148
    MIXING:  cpu time      0.0063: real time      0.0063
    --------------------------------------------
      LOOP:  cpu time     46.7148: real time     46.7614

 eigenvalue-minimisations  :  6352
 total energy-change (2. order) : 0.8875566E+01  (-0.9513014E+01)
 number of electron    1427.9999767 magnetization 
 augmentation part     -187.5646265 magnetization 

 Broyden mixing:
  rms(total) = 0.67952E+01    rms(broyden)= 0.67950E+01
  rms(prec ) = 0.74835E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5069
  5.0732  0.3802  0.3802  0.1751  0.1751  0.1275  0.1275  0.1163  0.1163  0.1001
  0.1001  0.0744  0.0754  0.0754

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102588.52303772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -460.29529035
  PAW double counting   =     86082.94403330   -82271.78731497
  entropy T*S    EENTRO =        -4.29087946
  eigenvalues    EBANDS =     -9537.51003026
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1122.29241250 eV

  energy without entropy =    -1118.00153304  energy(sigma->0) =    -1120.14697277


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




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


    POTLOK:  cpu time      0.4893: real time      0.5011
    SETDIJ:  cpu time      0.0765: real time      0.0765
     EDDAV:  cpu time     45.4465: real time     45.4717
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      0.2959: real time      0.2960
    MIXING:  cpu time      0.0065: real time      0.0065
    --------------------------------------------
      LOOP:  cpu time     46.3232: real time     46.3602

 eigenvalue-minimisations  :  6176
 total energy-change (2. order) :-0.4600185E+01  (-0.3019336E+01)
 number of electron    1427.9999711 magnetization 
 augmentation part     -182.3065747 magnetization 

 Broyden mixing:
  rms(total) = 0.11429E+02    rms(broyden)= 0.11429E+02
  rms(prec ) = 0.12959E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5117
  5.4381  0.4349  0.4349  0.1900  0.1900  0.1328  0.1328  0.1183  0.1183  0.0934
  0.0934  0.0796  0.0796  0.0714  0.0682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102581.24805325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -458.34525045
  PAW double counting   =     87437.11760640   -83627.25658244
  entropy T*S    EENTRO =        -1.51641101
  eigenvalues    EBANDS =     -9552.81401355
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1126.89259733 eV

  energy without entropy =    -1125.37618633  energy(sigma->0) =    -1126.13439183


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




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


    POTLOK:  cpu time      0.5030: real time      0.5132
    SETDIJ:  cpu time      0.0906: real time      0.0912
     EDDAV:  cpu time     46.6721: real time     46.7443
       DOS:  cpu time      0.0077: real time      0.0077
    CHARGE:  cpu time      0.3394: real time      0.3395
    MIXING:  cpu time      0.0084: real time      0.0084
    --------------------------------------------
      LOOP:  cpu time     47.6213: real time     47.7043

 eigenvalue-minimisations  :  6368
 total energy-change (2. order) :-0.3003483E+01  (-0.8154083E+01)
 number of electron    1427.9999748 magnetization 
 augmentation part     -176.8750659 magnetization 

 Broyden mixing:
  rms(total) = 0.11463E+02    rms(broyden)= 0.11463E+02
  rms(prec ) = 0.12982E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5399
  6.0526  0.5293  0.5293  0.2108  0.2108  0.1448  0.1448  0.1220  0.1220  0.0944
  0.0944  0.0920  0.0920  0.0701  0.0701  0.0587

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102577.22788288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -456.27528223
  PAW double counting   =     88872.85223511   -85064.64870780
  entropy T*S    EENTRO =        -2.28754223
  eigenvalues    EBANDS =     -9559.47900755
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1129.89608063 eV

  energy without entropy =    -1127.60853840  energy(sigma->0) =    -1128.75230951


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




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


    POTLOK:  cpu time      0.4254: real time      0.4367
    SETDIJ:  cpu time      0.0769: real time      0.0769
     EDDAV:  cpu time     50.9070: real time     51.1884
       DOS:  cpu time      0.0238: real time      0.0238
    CHARGE:  cpu time      0.3422: real time      0.3422
    MIXING:  cpu time      0.0095: real time      0.0095
    --------------------------------------------
      LOOP:  cpu time     51.7847: real time     52.0774

 eigenvalue-minimisations  :  6368
 total energy-change (2. order) :-0.7542533E+00  (-0.1166080E+02)
 number of electron    1427.9999737 magnetization 
 augmentation part     -168.8684847 magnetization 

 Broyden mixing:
  rms(total) = 0.11574E+02    rms(broyden)= 0.11574E+02
  rms(prec ) = 0.13251E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5628
  6.7463  0.5506  0.5506  0.2500  0.2500  0.1423  0.1423  0.1247  0.1247  0.1044
  0.1044  0.0952  0.0952  0.0869  0.0731  0.0635  0.0635

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102601.61900504
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -452.41126583
  PAW double counting   =     91990.69970801   -88186.56301359
  entropy T*S    EENTRO =        -3.75426680
  eigenvalues    EBANDS =     -9534.17259762
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1130.65033391 eV

  energy without entropy =    -1126.89606711  energy(sigma->0) =    -1128.77320051


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




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


    POTLOK:  cpu time      0.4179: real time      0.4294
    SETDIJ:  cpu time      0.0774: real time      0.0774
     EDDAV:  cpu time     46.3205: real time     46.3567
       DOS:  cpu time      0.0070: real time      0.0070
    CHARGE:  cpu time      0.3201: real time      0.3202
    MIXING:  cpu time      0.0091: real time      0.0091
    --------------------------------------------
      LOOP:  cpu time     47.1520: real time     47.1997

 eigenvalue-minimisations  :  6368
 total energy-change (2. order) :-0.2092516E+02  (-0.8953370E+01)
 number of electron    1427.9999735 magnetization 
 augmentation part     -165.7937635 magnetization 

 Broyden mixing:
  rms(total) = 0.14256E+02    rms(broyden)= 0.14256E+02
  rms(prec ) = 0.16598E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5840
  7.2841  0.9771  0.3420  0.2920  0.2920  0.1424  0.1424  0.1317  0.1317  0.1101
  0.1101  0.0988  0.0988  0.0892  0.0715  0.0694  0.0644  0.0644

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102682.76525585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -447.62822327
  PAW double counting   =     95547.37482763   -91749.81950400
  entropy T*S    EENTRO =        -2.22732953
  eigenvalues    EBANDS =     -9473.68011553
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1151.57549358 eV

  energy without entropy =    -1149.34816405  energy(sigma->0) =    -1150.46182882


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




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


    POTLOK:  cpu time      0.4353: real time      0.4452
    SETDIJ:  cpu time      0.0902: real time      0.0902
     EDDAV:  cpu time     46.8071: real time     46.8612
       DOS:  cpu time      0.0098: real time      0.0106
    CHARGE:  cpu time      0.3151: real time      0.3152
    MIXING:  cpu time      0.0095: real time      0.0095
    --------------------------------------------
      LOOP:  cpu time     47.6669: real time     47.7318

 eigenvalue-minimisations  :  6384
 total energy-change (2. order) : 0.1920433E+02  (-0.5679231E+01)
 number of electron    1427.9999791 magnetization 
 augmentation part     -177.4535480 magnetization 

 Broyden mixing:
  rms(total) = 0.10227E+02    rms(broyden)= 0.10227E+02
  rms(prec ) = 0.11676E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5841
  7.5686  1.1122  0.3506  0.3191  0.3191  0.1433  0.1433  0.1374  0.1374  0.1126
  0.1126  0.0983  0.0983  0.0921  0.0921  0.0713  0.0689  0.0607  0.0607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102789.91497550
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -444.35856854
  PAW double counting   =     98282.62999513   -94491.20227173
  entropy T*S    EENTRO =        -2.84021148
  eigenvalues    EBANDS =     -9343.85523823
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1132.37116337 eV

  energy without entropy =    -1129.53095189  energy(sigma->0) =    -1130.95105763


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




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


    POTLOK:  cpu time      0.4645: real time      0.4749
    SETDIJ:  cpu time      0.0830: real time      0.0831
     EDDAV:  cpu time     46.6423: real time     46.6955
       DOS:  cpu time      0.0172: real time      0.0172
    CHARGE:  cpu time      0.3199: real time      0.3202
    MIXING:  cpu time      0.0079: real time      0.0079
    --------------------------------------------
      LOOP:  cpu time     47.5348: real time     47.5987

 eigenvalue-minimisations  :  6480
 total energy-change (2. order) : 0.5056575E+01  (-0.6245678E+01)
 number of electron    1427.9999773 magnetization 
 augmentation part     -182.9493379 magnetization 

 Broyden mixing:
  rms(total) = 0.91210E+01    rms(broyden)= 0.91209E+01
  rms(prec ) = 0.10486E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5856
  7.9304  1.2096  0.3411  0.3411  0.3200  0.1435  0.1435  0.1552  0.1552  0.1198
  0.1198  0.0968  0.0968  0.0915  0.0915  0.0893  0.0736  0.0678  0.0624  0.0624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102856.81667321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -442.79569460
  PAW double counting   =     99775.58984598   -95987.89170306
  entropy T*S    EENTRO =        -2.68431130
  eigenvalues    EBANDS =     -9269.88615903
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1127.31458825 eV

  energy without entropy =    -1124.63027695  energy(sigma->0) =    -1125.97243260


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




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


    POTLOK:  cpu time      0.4050: real time      0.4157
    SETDIJ:  cpu time      0.0793: real time      0.0796
     EDDAV:  cpu time     46.1992: real time     46.3591
       DOS:  cpu time      0.0090: real time      0.0090
    CHARGE:  cpu time      0.3080: real time      0.3081
    MIXING:  cpu time      0.0086: real time      0.0086
    --------------------------------------------
      LOOP:  cpu time     47.0092: real time     47.1800

 eigenvalue-minimisations  :  6368
 total energy-change (2. order) :-0.1137115E+02  (-0.5199196E+01)
 number of electron    1427.9999791 magnetization 
 augmentation part     -184.9080958 magnetization 

 Broyden mixing:
  rms(total) = 0.96419E+01    rms(broyden)= 0.96418E+01
  rms(prec ) = 0.11099E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5924
  8.4180  1.2083  0.3554  0.3554  0.2610  0.2610  0.2226  0.1443  0.1443  0.1267
  0.1267  0.0999  0.0999  0.0960  0.0960  0.0923  0.0740  0.0673  0.0673  0.0616
  0.0616

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102887.04943253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -441.27315950
  PAW double counting   =    101349.73930708   -97564.52811347
  entropy T*S    EENTRO =        -2.17533592
  eigenvalues    EBANDS =     -9250.56910672
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1138.68573409 eV

  energy without entropy =    -1136.51039816  energy(sigma->0) =    -1137.59806612


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




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


    POTLOK:  cpu time      0.4115: real time      0.4221
    SETDIJ:  cpu time      0.0904: real time      0.0904
     EDDAV:  cpu time     47.3195: real time     47.4008
       DOS:  cpu time      0.0144: real time      0.0144
    CHARGE:  cpu time      0.3354: real time      0.3355
    MIXING:  cpu time      0.0103: real time      0.0103
    --------------------------------------------
      LOOP:  cpu time     48.1815: real time     48.2735

 eigenvalue-minimisations  :  6416
 total energy-change (2. order) : 0.1574235E+02  (-0.1586685E+01)
 number of electron    1427.9999738 magnetization 
 augmentation part     -184.2195281 magnetization 

 Broyden mixing:
  rms(total) = 0.74658E+01    rms(broyden)= 0.74657E+01
  rms(prec ) = 0.85460E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5984
  8.7488  1.2852  0.5503  0.3152  0.3152  0.2401  0.2401  0.1438  0.1438  0.1299
  0.1299  0.1016  0.1016  0.1053  0.1053  0.0863  0.0863  0.0724  0.0699  0.0699
  0.0617  0.0617

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102893.73469577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -439.43769697
  PAW double counting   =    103384.65588849   -99601.79636151
  entropy T*S    EENTRO =        -3.65574845
  eigenvalues    EBANDS =     -9226.14487582
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1122.94338305 eV

  energy without entropy =    -1119.28763460  energy(sigma->0) =    -1121.11550883


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




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


    POTLOK:  cpu time      0.3818: real time      0.3934
    SETDIJ:  cpu time      0.0922: real time      0.0922
     EDDAV:  cpu time     45.8520: real time     45.9101
       DOS:  cpu time      0.0082: real time      0.0082
    CHARGE:  cpu time      0.3236: real time      0.3237
    MIXING:  cpu time      0.0088: real time      0.0088
    --------------------------------------------
      LOOP:  cpu time     46.6666: real time     46.7364

 eigenvalue-minimisations  :  6336
 total energy-change (2. order) :-0.1051490E+01  (-0.6897406E+01)
 number of electron    1427.9999779 magnetization 
 augmentation part     -183.9231010 magnetization 

 Broyden mixing:
  rms(total) = 0.88513E+01    rms(broyden)= 0.88513E+01
  rms(prec ) = 0.10287E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5938
  8.9363  1.5052  0.5105  0.2975  0.2975  0.2608  0.2608  0.1437  0.1437  0.1334
  0.1334  0.1114  0.1114  0.1069  0.1069  0.0975  0.0851  0.0851  0.0730  0.0663
  0.0663  0.0622  0.0622

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102882.95929321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -438.86836855
  PAW double counting   =    105234.54974147  -101453.29018752
  entropy T*S    EENTRO =        -2.74412277
  eigenvalues    EBANDS =     -9237.85274941
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1123.99487302 eV

  energy without entropy =    -1121.25075025  energy(sigma->0) =    -1122.62281164


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




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


    POTLOK:  cpu time      0.4181: real time      0.4273
    SETDIJ:  cpu time      0.0798: real time      0.0799
     EDDAV:  cpu time     46.6951: real time     46.7684
       DOS:  cpu time      0.0077: real time      0.0077
    CHARGE:  cpu time      0.2926: real time      0.2926
    MIXING:  cpu time      0.0110: real time      0.0110
    --------------------------------------------
      LOOP:  cpu time     47.5044: real time     47.5869

 eigenvalue-minimisations  :  6464
 total energy-change (2. order) : 0.3941853E+01  (-0.4270202E+01)
 number of electron    1427.9999760 magnetization 
 augmentation part     -188.0983289 magnetization 

 Broyden mixing:
  rms(total) = 0.65234E+01    rms(broyden)= 0.65234E+01
  rms(prec ) = 0.76234E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5936
  9.1038  1.6376  0.6443  0.2965  0.2965  0.2744  0.2744  0.1434  0.1434  0.1417
  0.1417  0.1301  0.1301  0.1011  0.1011  0.0945  0.0945  0.0828  0.0828  0.0703
  0.0687  0.0687  0.0614  0.0614

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102908.04685685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -438.65148948
  PAW double counting   =    106227.32225539  -102447.43041577
  entropy T*S    EENTRO =        -3.45145149
  eigenvalues    EBANDS =     -9206.96516878
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1120.05302002 eV

  energy without entropy =    -1116.60156853  energy(sigma->0) =    -1118.32729427


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




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


    POTLOK:  cpu time      0.4217: real time      0.4323
    SETDIJ:  cpu time      0.0770: real time      0.0770
     EDDAV:  cpu time     46.7484: real time     46.8125
       DOS:  cpu time      0.0074: real time      0.0074
    CHARGE:  cpu time      0.3161: real time      0.3163
    MIXING:  cpu time      0.0107: real time      0.0107
    --------------------------------------------
      LOOP:  cpu time     47.5812: real time     47.6561

 eigenvalue-minimisations  :  6336
 total energy-change (2. order) : 0.7075061E+00  (-0.4103151E+01)
 number of electron    1427.9999766 magnetization 
 augmentation part     -189.8192417 magnetization 

 Broyden mixing:
  rms(total) = 0.46285E+01    rms(broyden)= 0.46284E+01
  rms(prec ) = 0.53460E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6076
  9.3880  1.8863  0.8496  0.3089  0.3089  0.2572  0.2572  0.2465  0.1433  0.1433
  0.1316  0.1316  0.1240  0.1240  0.1019  0.1019  0.0938  0.0938  0.0835  0.0835
  0.0720  0.0678  0.0678  0.0615  0.0615

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102892.68655254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -438.83732485
  PAW double counting   =    107217.06648920  -103437.76600365
  entropy T*S    EENTRO =        -4.05457167
  eigenvalues    EBANDS =     -9220.23765737
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1119.34551391 eV

  energy without entropy =    -1115.29094225  energy(sigma->0) =    -1117.31822808


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




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


    POTLOK:  cpu time      0.4500: real time      0.4519
    SETDIJ:  cpu time      0.0970: real time      0.0980
     EDDAV:  cpu time     45.9736: real time     46.0783
       DOS:  cpu time      0.0113: real time      0.0113
    CHARGE:  cpu time      0.3238: real time      0.3242
    MIXING:  cpu time      0.0094: real time      0.0094
    --------------------------------------------
      LOOP:  cpu time     46.8651: real time     46.9730

 eigenvalue-minimisations  :  6320
 total energy-change (2. order) :-0.2630539E+01  (-0.2999778E+01)
 number of electron    1427.9999763 magnetization 
 augmentation part     -185.3243050 magnetization 

 Broyden mixing:
  rms(total) = 0.85735E+01    rms(broyden)= 0.85734E+01
  rms(prec ) = 0.99101E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5980
  9.4600  2.0563  0.8426  0.3180  0.3180  0.3034  0.3034  0.1433  0.1433  0.1650
  0.1304  0.1304  0.1310  0.1131  0.1131  0.1020  0.1020  0.0918  0.0918  0.0800
  0.0800  0.0716  0.0716  0.0654  0.0609  0.0609

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102830.52380373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -439.68723966
  PAW double counting   =    108907.37071920  -105128.19903159
  entropy T*S    EENTRO =        -2.87429123
  eigenvalues    EBANDS =     -9285.23251313
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1121.97605317 eV

  energy without entropy =    -1119.10176194  energy(sigma->0) =    -1120.53890756


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




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


    POTLOK:  cpu time      0.4444: real time      0.4540
    SETDIJ:  cpu time      0.0782: real time      0.0782
     EDDAV:  cpu time     45.5741: real time     45.6268
       DOS:  cpu time      0.0082: real time      0.0082
    CHARGE:  cpu time      0.3130: real time      0.3130
    MIXING:  cpu time      0.0110: real time      0.0110
    --------------------------------------------
      LOOP:  cpu time     46.4289: real time     46.4912

 eigenvalue-minimisations  :  6272
 total energy-change (2. order) : 0.1949842E+01  (-0.2856051E+01)
 number of electron    1427.9999716 magnetization 
 augmentation part     -188.3332461 magnetization 

 Broyden mixing:
  rms(total) = 0.68027E+01    rms(broyden)= 0.68025E+01
  rms(prec ) = 0.78676E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5975
  9.5762  2.1604  0.9856  0.3518  0.3518  0.3265  0.3265  0.1434  0.1434  0.1652
  0.1652  0.1297  0.1297  0.1207  0.1207  0.1011  0.1011  0.0917  0.0917  0.0828
  0.0828  0.0708  0.0681  0.0681  0.0613  0.0613  0.0545

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102828.16449614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -440.05323083
  PAW double counting   =    109396.57608033  -105617.87815740
  entropy T*S    EENTRO =        -3.54404263
  eigenvalues    EBANDS =     -9284.13247176
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1120.02621148 eV

  energy without entropy =    -1116.48216885  energy(sigma->0) =    -1118.25419017


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




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


    POTLOK:  cpu time      0.4224: real time      0.4332
    SETDIJ:  cpu time      0.0764: real time      0.0764
     EDDAV:  cpu time     45.8336: real time     45.8725
       DOS:  cpu time      0.0080: real time      0.0080
    CHARGE:  cpu time      0.3313: real time      0.3313
    MIXING:  cpu time      0.0097: real time      0.0097
    --------------------------------------------
      LOOP:  cpu time     46.6813: real time     46.7311

 eigenvalue-minimisations  :  6224
 total energy-change (2. order) : 0.1442787E+01  (-0.2749740E+01)
 number of electron    1427.9999745 magnetization 
 augmentation part     -187.2191652 magnetization 

 Broyden mixing:
  rms(total) = 0.70921E+01    rms(broyden)= 0.70920E+01
  rms(prec ) = 0.82288E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5952
  9.6984  2.2958  1.0754  0.3956  0.3956  0.3192  0.3192  0.1434  0.1434  0.1731
  0.1731  0.1342  0.1342  0.1227  0.1227  0.1002  0.1002  0.0939  0.0939  0.0841
  0.0841  0.0760  0.0721  0.0682  0.0682  0.0615  0.0615  0.0545

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102794.52567559
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -440.73477895
  PAW double counting   =    110189.79657854  -106410.50711072
  entropy T*S    EENTRO =        -3.26296937
  eigenvalues    EBANDS =     -9316.51957525
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1118.58342438 eV

  energy without entropy =    -1115.32045501  energy(sigma->0) =    -1116.95193969


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




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


    POTLOK:  cpu time      0.4417: real time      0.4526
    SETDIJ:  cpu time      0.0901: real time      0.0901
     EDDAV:  cpu time     46.2824: real time     46.3215
       DOS:  cpu time      0.0321: real time      0.0321
    CHARGE:  cpu time      0.3112: real time      0.3113
    MIXING:  cpu time      0.0121: real time      0.0121
    --------------------------------------------
      LOOP:  cpu time     47.1696: real time     47.2198

 eigenvalue-minimisations  :  6320
 total energy-change (2. order) : 0.3484642E+01  (-0.1671148E+01)
 number of electron    1427.9999750 magnetization 
 augmentation part     -186.5503973 magnetization 

 Broyden mixing:
  rms(total) = 0.69513E+01    rms(broyden)= 0.69512E+01
  rms(prec ) = 0.81644E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5838
  9.7928  2.2713  1.1359  0.4012  0.4012  0.3153  0.3153  0.1909  0.1909  0.1434
  0.1434  0.1323  0.1323  0.1287  0.1287  0.1011  0.1011  0.0997  0.0997  0.0837
  0.0837  0.0791  0.0791  0.0706  0.0706  0.0668  0.0615  0.0615  0.0482

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102741.30806242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -441.42279083
  PAW double counting   =    110858.25138805  -107078.16439748
  entropy T*S    EENTRO =        -3.31061709
  eigenvalues    EBANDS =     -9366.31440924
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1115.09878205 eV

  energy without entropy =    -1111.78816496  energy(sigma->0) =    -1113.44347350


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




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


    POTLOK:  cpu time      0.4745: real time      0.4855
    SETDIJ:  cpu time      0.0770: real time      0.0771
     EDDAV:  cpu time     45.5925: real time     45.6952
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      0.3094: real time      0.3094
    MIXING:  cpu time      0.0118: real time      0.0118
    --------------------------------------------
      LOOP:  cpu time     46.4740: real time     46.5879

 eigenvalue-minimisations  :  6256
 total energy-change (2. order) : 0.5070272E+01  (-0.1278478E+01)
 number of electron    1427.9999771 magnetization 
 augmentation part     -188.1665099 magnetization 

 Broyden mixing:
  rms(total) = 0.53924E+01    rms(broyden)= 0.53923E+01
  rms(prec ) = 0.62410E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5749
  9.8161  2.3561  1.2026  0.3848  0.3848  0.3127  0.3127  0.2203  0.2203  0.1434
  0.1434  0.1407  0.1407  0.1263  0.1263  0.1113  0.1113  0.1005  0.1005  0.0864
  0.0864  0.0841  0.0822  0.0779  0.0699  0.0699  0.0616  0.0616  0.0659  0.0476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102725.70523130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -441.38267044
  PAW double counting   =    111218.16293369  -107437.67973886
  entropy T*S    EENTRO =        -3.94352289
  eigenvalues    EBANDS =     -9376.65038680
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1110.02850964 eV

  energy without entropy =    -1106.08498676  energy(sigma->0) =    -1108.05674820


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




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


    POTLOK:  cpu time      0.4476: real time      0.4590
    SETDIJ:  cpu time      0.0792: real time      0.0793
     EDDAV:  cpu time     45.8086: real time     45.8512
       DOS:  cpu time      0.0122: real time      0.0122
    CHARGE:  cpu time      0.3027: real time      0.3028
    MIXING:  cpu time      0.0116: real time      0.0116
    --------------------------------------------
      LOOP:  cpu time     46.6620: real time     46.7162

 eigenvalue-minimisations  :  6240
 total energy-change (2. order) : 0.1153678E+01  (-0.1613940E+01)
 number of electron    1427.9999751 magnetization 
 augmentation part     -187.8295418 magnetization 

 Broyden mixing:
  rms(total) = 0.47647E+01    rms(broyden)= 0.47646E+01
  rms(prec ) = 0.54836E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5700
  9.7260  2.3511  1.3519  0.4421  0.4421  0.3139  0.3139  0.2867  0.2867  0.1434
  0.1434  0.1431  0.1431  0.1285  0.1285  0.1242  0.1242  0.1008  0.1008  0.0954
  0.0954  0.0834  0.0834  0.0693  0.0693  0.0719  0.0719  0.0616  0.0616  0.0650
  0.0480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102702.74143237
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -441.82835092
  PAW double counting   =    111411.76577219  -107630.70849030
  entropy T*S    EENTRO =        -4.40245926
  eigenvalues    EBANDS =     -9398.12997818
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1108.87483187 eV

  energy without entropy =    -1104.47237261  energy(sigma->0) =    -1106.67360224


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




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


    POTLOK:  cpu time      0.3908: real time      0.4028
    SETDIJ:  cpu time      0.0914: real time      0.0914
     EDDAV:  cpu time     46.8275: real time     46.8804
       DOS:  cpu time      0.0108: real time      0.0108
    CHARGE:  cpu time      0.3612: real time      0.3613
    MIXING:  cpu time      0.0106: real time      0.0106
    --------------------------------------------
      LOOP:  cpu time     47.6923: real time     47.7573

 eigenvalue-minimisations  :  6352
 total energy-change (2. order) : 0.1818966E+00  (-0.9024425E+00)
 number of electron    1427.9999759 magnetization 
 augmentation part     -185.4808517 magnetization 

 Broyden mixing:
  rms(total) = 0.65813E+01    rms(broyden)= 0.65812E+01
  rms(prec ) = 0.75713E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5608
  9.6804  2.3147  1.4793  0.5140  0.5140  0.3238  0.3238  0.2878  0.2878  0.1434
  0.1434  0.1445  0.1445  0.1294  0.1294  0.1280  0.1280  0.1007  0.1007  0.0974
  0.0974  0.0834  0.0834  0.0696  0.0696  0.0615  0.0615  0.0707  0.0707  0.0655
  0.0494  0.0494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102672.36082694
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -442.71612905
  PAW double counting   =    111217.31400576  -107434.13300328
  entropy T*S    EENTRO =        -3.83435399
  eigenvalues    EBANDS =     -9430.13273470
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1108.69293524 eV

  energy without entropy =    -1104.85858125  energy(sigma->0) =    -1106.77575824


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




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


    POTLOK:  cpu time      0.4095: real time      0.4378
    SETDIJ:  cpu time      0.0771: real time      0.0771
     EDDAV:  cpu time     46.2296: real time     46.2865
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      0.3373: real time      0.3402
    MIXING:  cpu time      0.0148: real time      0.0148
    --------------------------------------------
      LOOP:  cpu time     47.0772: real time     47.1653

 eigenvalue-minimisations  :  6400
 total energy-change (2. order) : 0.8120359E+00  (-0.5348989E+00)
 number of electron    1427.9999766 magnetization 
 augmentation part     -183.8147960 magnetization 

 Broyden mixing:
  rms(total) = 0.60695E+01    rms(broyden)= 0.60694E+01
  rms(prec ) = 0.69923E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5502
  9.6639  2.2806  1.5487  0.5486  0.5486  0.3244  0.3244  0.2846  0.2846  0.1434
  0.1434  0.1605  0.1605  0.1313  0.1313  0.1308  0.1308  0.1014  0.1014  0.1016
  0.1016  0.0839  0.0839  0.0803  0.0803  0.0743  0.0697  0.0697  0.0616  0.0616
  0.0640  0.0480  0.0335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102648.21381347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -443.27092798
  PAW double counting   =    111155.43999688  -107370.87455714
  entropy T*S    EENTRO =        -4.42129362
  eigenvalues    EBANDS =     -9453.71041095
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1107.88089930 eV

  energy without entropy =    -1103.45960568  energy(sigma->0) =    -1105.67025249


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




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


    POTLOK:  cpu time      0.5200: real time      0.5302
    SETDIJ:  cpu time      0.0772: real time      0.0773
     EDDAV:  cpu time     47.0064: real time     47.0196
       DOS:  cpu time      0.0095: real time      0.0095
    CHARGE:  cpu time      0.3299: real time      0.3299
    MIXING:  cpu time      0.0134: real time      0.0134
    --------------------------------------------
      LOOP:  cpu time     47.9564: real time     47.9798

 eigenvalue-minimisations  :  6480
 total energy-change (2. order) : 0.4894980E+00  (-0.7650870E+00)
 number of electron    1427.9999754 magnetization 
 augmentation part     -183.4339583 magnetization 

 Broyden mixing:
  rms(total) = 0.65676E+01    rms(broyden)= 0.65675E+01
  rms(prec ) = 0.75826E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5467
  9.6281  2.4711  1.5604  0.4586  0.4586  0.4587  0.3302  0.3302  0.3147  0.3147
  0.1434  0.1434  0.1374  0.1374  0.1291  0.1291  0.1387  0.1180  0.1180  0.1006
  0.1006  0.0855  0.0855  0.0929  0.0751  0.0751  0.0697  0.0697  0.0616  0.0616
  0.0641  0.0468  0.0468  0.0326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102640.93692336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -443.53065282
  PAW double counting   =    111167.84258119  -107382.67026118
  entropy T*S    EENTRO =        -4.27595372
  eigenvalues    EBANDS =     -9460.99029840
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1107.39140134 eV

  energy without entropy =    -1103.11544761  energy(sigma->0) =    -1105.25342448


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




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


    POTLOK:  cpu time      0.4793: real time      0.4893
    SETDIJ:  cpu time      0.0915: real time      0.0915
     EDDAV:  cpu time     47.1198: real time     47.1890
       DOS:  cpu time      0.0185: real time      0.0185
    CHARGE:  cpu time      0.3080: real time      0.3081
    MIXING:  cpu time      0.0126: real time      0.0126
    --------------------------------------------
      LOOP:  cpu time     48.0298: real time     48.1091

 eigenvalue-minimisations  :  6368
 total energy-change (2. order) : 0.1645440E+01  (-0.1351029E+01)
 number of electron    1427.9999746 magnetization 
 augmentation part     -184.4133264 magnetization 

 Broyden mixing:
  rms(total) = 0.51471E+01    rms(broyden)= 0.51470E+01
  rms(prec ) = 0.59399E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5362
  9.6122  2.6870  1.1826  0.7011  0.5050  0.5050  0.3252  0.3252  0.2906  0.2906
  0.1434  0.1434  0.1406  0.1406  0.1288  0.1288  0.1376  0.1179  0.1179  0.1003
  0.1003  0.0851  0.0851  0.0901  0.0901  0.0689  0.0689  0.0717  0.0717  0.0616
  0.0616  0.0648  0.0471  0.0331  0.0411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102634.49227737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -444.08824251
  PAW double counting   =    111291.58311553  -107505.97331428
  entropy T*S    EENTRO =        -4.70802637
  eigenvalues    EBANDS =     -9465.23732328
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1105.74596131 eV

  energy without entropy =    -1101.03793494  energy(sigma->0) =    -1103.39194813


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




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


    POTLOK:  cpu time      0.4377: real time      0.4490
    SETDIJ:  cpu time      0.0921: real time      0.0922
     EDDAV:  cpu time     46.7632: real time     46.7972
       DOS:  cpu time      0.0097: real time      0.0097
    CHARGE:  cpu time      0.3034: real time      0.3034
    MIXING:  cpu time      0.0143: real time      0.0143
    --------------------------------------------
      LOOP:  cpu time     47.6203: real time     47.6658

 eigenvalue-minimisations  :  6480
 total energy-change (2. order) : 0.1625965E+01  (-0.4712311E+00)
 number of electron    1427.9999742 magnetization 
 augmentation part     -186.7012105 magnetization 

 Broyden mixing:
  rms(total) = 0.51476E+01    rms(broyden)= 0.51475E+01
  rms(prec ) = 0.59344E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5280
  9.5448  2.6992  1.1871  0.8454  0.5342  0.5342  0.3213  0.3213  0.2757  0.2757
  0.1434  0.1434  0.1690  0.1448  0.1448  0.1289  0.1289  0.1241  0.1241  0.1005
  0.1005  0.1019  0.1019  0.0852  0.0852  0.0738  0.0738  0.0697  0.0697  0.0616
  0.0616  0.0640  0.0468  0.0443  0.0443  0.0330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102635.04835142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -444.30554545
  PAW double counting   =    111320.35139583  -107534.74104762
  entropy T*S    EENTRO =        -4.32590907
  eigenvalues    EBANDS =     -9463.22064596
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1104.11999672 eV

  energy without entropy =    -1099.79408765  energy(sigma->0) =    -1101.95704218


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




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


    POTLOK:  cpu time      0.4393: real time      0.4502
    SETDIJ:  cpu time      0.0783: real time      0.0784
     EDDAV:  cpu time     46.4316: real time     46.4646
       DOS:  cpu time      0.0103: real time      0.0103
    CHARGE:  cpu time      0.3479: real time      0.3479
    MIXING:  cpu time      0.0132: real time      0.0132
    --------------------------------------------
      LOOP:  cpu time     47.3206: real time     47.3646

 eigenvalue-minimisations  :  6400
 total energy-change (2. order) : 0.1715786E+01  (-0.3385456E+00)
 number of electron    1427.9999752 magnetization 
 augmentation part     -187.2933426 magnetization 

 Broyden mixing:
  rms(total) = 0.35893E+01    rms(broyden)= 0.35893E+01
  rms(prec ) = 0.41332E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5262
  9.4127  2.7400  1.4031  0.9257  0.5732  0.5732  0.3213  0.3213  0.2780  0.2780
  0.1434  0.1434  0.1750  0.1750  0.1296  0.1296  0.1357  0.1357  0.1317  0.1154
  0.1154  0.1006  0.1006  0.0959  0.0854  0.0854  0.0741  0.0741  0.0698  0.0698
  0.0616  0.0616  0.0641  0.0469  0.0469  0.0332  0.0416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102628.67561671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -444.69395786
  PAW double counting   =    111193.84795064  -107407.41488523
  entropy T*S    EENTRO =        -4.86681689
  eigenvalues    EBANDS =     -9467.77099152
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1102.40421060 eV

  energy without entropy =    -1097.53739371  energy(sigma->0) =    -1099.97080216


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




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


    POTLOK:  cpu time      0.4450: real time      0.4558
    SETDIJ:  cpu time      0.0929: real time      0.0929
     EDDAV:  cpu time     46.6628: real time     46.7924
       DOS:  cpu time      0.0098: real time      0.0098
    CHARGE:  cpu time      0.3059: real time      0.3059
    MIXING:  cpu time      0.0149: real time      0.0149
    --------------------------------------------
      LOOP:  cpu time     47.5313: real time     47.6718

 eigenvalue-minimisations  :  6320
 total energy-change (2. order) : 0.4264462E+00  (-0.3614954E+00)
 number of electron    1427.9999745 magnetization 
 augmentation part     -186.7650402 magnetization 

 Broyden mixing:
  rms(total) = 0.37914E+01    rms(broyden)= 0.37914E+01
  rms(prec ) = 0.43509E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5177
  9.4322  2.7406  1.5376  0.6027  0.5814  0.5814  0.3234  0.3234  0.3305  0.3305
  0.2499  0.2499  0.1434  0.1434  0.1293  0.1293  0.1378  0.1378  0.1352  0.1218
  0.1218  0.1006  0.1006  0.0851  0.0851  0.0932  0.0819  0.0733  0.0733  0.0698
  0.0698  0.0615  0.0615  0.0643  0.0472  0.0472  0.0422  0.0331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102613.68632083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -445.37289263
  PAW double counting   =    110967.31795283  -107179.59403679
  entropy T*S    EENTRO =        -4.90288772
  eigenvalues    EBANDS =     -9482.90968622
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1101.97776439 eV

  energy without entropy =    -1097.07487667  energy(sigma->0) =    -1099.52632053


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




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


    POTLOK:  cpu time      0.4329: real time      0.4432
    SETDIJ:  cpu time      0.0897: real time      0.0897
     EDDAV:  cpu time     47.4027: real time     47.4390
       DOS:  cpu time      0.0323: real time      0.0323
    CHARGE:  cpu time      0.3058: real time      0.3058
    MIXING:  cpu time      0.0141: real time      0.0141
    --------------------------------------------
      LOOP:  cpu time     48.2775: real time     48.3242

 eigenvalue-minimisations  :  6560
 total energy-change (2. order) : 0.8935306E+00  (-0.2080491E+00)
 number of electron    1427.9999745 magnetization 
 augmentation part     -187.2351552 magnetization 

 Broyden mixing:
  rms(total) = 0.35286E+01    rms(broyden)= 0.35286E+01
  rms(prec ) = 0.40501E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5105
  9.4123  2.7359  1.6343  0.5665  0.5665  0.5453  0.5453  0.3201  0.3201  0.3017
  0.2583  0.2583  0.1434  0.1434  0.1378  0.1378  0.1293  0.1293  0.1379  0.1200
  0.1200  0.1006  0.1006  0.0931  0.0852  0.0852  0.0757  0.0757  0.0684  0.0684
  0.0691  0.0691  0.0616  0.0616  0.0638  0.0470  0.0470  0.0331  0.0421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102606.38704352
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -445.48146349
  PAW double counting   =    111023.21162151  -107235.14228089
  entropy T*S    EENTRO =        -4.91526549
  eigenvalues    EBANDS =     -9489.53990883
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1101.08423375 eV

  energy without entropy =    -1096.16896826  energy(sigma->0) =    -1098.62660101


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




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


    POTLOK:  cpu time      0.4871: real time      0.4979
    SETDIJ:  cpu time      0.0781: real time      0.0781
     EDDAV:  cpu time     47.3487: real time     47.4090
       DOS:  cpu time      0.0076: real time      0.0076
    CHARGE:  cpu time      0.3357: real time      0.3357
    MIXING:  cpu time      0.0152: real time      0.0152
    --------------------------------------------
      LOOP:  cpu time     48.2724: real time     48.3435

 eigenvalue-minimisations  :  6544
 total energy-change (2. order) : 0.6392975E+00  (-0.6171319E-01)
 number of electron    1427.9999740 magnetization 
 augmentation part     -187.1515218 magnetization 

 Broyden mixing:
  rms(total) = 0.30053E+01    rms(broyden)= 0.30053E+01
  rms(prec ) = 0.34548E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5248
  9.2684  2.8110  1.9310  0.8973  0.8973  0.4991  0.4991  0.3212  0.3212  0.2806
  0.2806  0.2648  0.2648  0.1434  0.1434  0.1408  0.1408  0.1293  0.1293  0.1240
  0.1240  0.1166  0.1006  0.1006  0.0851  0.0851  0.0925  0.0880  0.0703  0.0703
  0.0722  0.0722  0.0616  0.0616  0.0692  0.0636  0.0471  0.0471  0.0331  0.0422

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102598.47226837
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -445.64771713
  PAW double counting   =    110997.59438867  -107208.97065478
  entropy T*S    EENTRO =        -5.10214453
  eigenvalues    EBANDS =     -9497.01664708
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1100.44493626 eV

  energy without entropy =    -1095.34279173  energy(sigma->0) =    -1097.89386399


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




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


    POTLOK:  cpu time      0.4071: real time      0.4185
    SETDIJ:  cpu time      0.0782: real time      0.0782
     EDDAV:  cpu time     46.2389: real time     46.3228
       DOS:  cpu time      0.0075: real time      0.0075
    CHARGE:  cpu time      0.3497: real time      0.3497
    MIXING:  cpu time      0.0145: real time      0.0145
    --------------------------------------------
      LOOP:  cpu time     47.0959: real time     47.1913

 eigenvalue-minimisations  :  6256
 total energy-change (2. order) : 0.9281947E+00  (-0.2648436E+00)
 number of electron    1427.9999750 magnetization 
 augmentation part     -186.2290290 magnetization 

 Broyden mixing:
  rms(total) = 0.31578E+01    rms(broyden)= 0.31578E+01
  rms(prec ) = 0.36665E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5178
  9.2246  2.7401  2.1027  0.9171  0.9171  0.5082  0.5082  0.3210  0.3210  0.2771
  0.2771  0.2788  0.2788  0.1434  0.1434  0.1419  0.1419  0.1293  0.1293  0.1242
  0.1242  0.1006  0.1006  0.1078  0.1078  0.0957  0.0957  0.0850  0.0850  0.0737
  0.0737  0.0700  0.0700  0.0616  0.0616  0.0643  0.0591  0.0331  0.0470  0.0470
  0.0422

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102580.25975458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -446.45982255
  PAW double counting   =    110747.57735936  -106956.42378981
  entropy T*S    EENTRO =        -5.19427758
  eigenvalues    EBANDS =     -9515.92656338
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1099.51674158 eV

  energy without entropy =    -1094.32246399  energy(sigma->0) =    -1096.91960279


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




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


    POTLOK:  cpu time      0.4247: real time      0.4371
    SETDIJ:  cpu time      0.0912: real time      0.0912
     EDDAV:  cpu time     45.5115: real time     45.5897
       DOS:  cpu time      0.0111: real time      0.0111
    CHARGE:  cpu time      0.3326: real time      0.3329
    MIXING:  cpu time      0.0162: real time      0.0162
    --------------------------------------------
      LOOP:  cpu time     46.3873: real time     46.4783

 eigenvalue-minimisations  :  6176
 total energy-change (2. order) : 0.6160301E+00  (-0.8362184E-01)
 number of electron    1427.9999753 magnetization 
 augmentation part     -186.1479072 magnetization 

 Broyden mixing:
  rms(total) = 0.24988E+01    rms(broyden)= 0.24987E+01
  rms(prec ) = 0.28816E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5163
  9.2218  2.7879  2.0522  0.9695  0.9695  0.5190  0.5190  0.3211  0.3211  0.3127
  0.3127  0.2602  0.2602  0.2030  0.2030  0.1434  0.1434  0.1404  0.1404  0.1293
  0.1293  0.1240  0.1240  0.1006  0.1006  0.1165  0.0851  0.0851  0.0924  0.0924
  0.0733  0.0733  0.0701  0.0701  0.0616  0.0616  0.0649  0.0620  0.0471  0.0471
  0.0331  0.0422

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102574.24410806
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -446.62983254
  PAW double counting   =    110679.11620839  -106887.35971434
  entropy T*S    EENTRO =        -5.43393676
  eigenvalues    EBANDS =     -9521.51943517
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1098.90071151 eV

  energy without entropy =    -1093.46677475  energy(sigma->0) =    -1096.18374313


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




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


    POTLOK:  cpu time      0.5275: real time      0.5400
    SETDIJ:  cpu time      0.0768: real time      0.0768
     EDDAV:  cpu time     47.2793: real time     47.3953
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      0.3261: real time      0.3261
    MIXING:  cpu time      0.0168: real time      0.0168
    --------------------------------------------
      LOOP:  cpu time     48.2348: real time     48.3633

 eigenvalue-minimisations  :  6592
 total energy-change (2. order) : 0.3444388E+00  (-0.8572822E-01)
 number of electron    1427.9999754 magnetization 
 augmentation part     -186.3345211 magnetization 

 Broyden mixing:
  rms(total) = 0.25023E+01    rms(broyden)= 0.25022E+01
  rms(prec ) = 0.28988E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5125
  9.1352  2.9028  1.8770  1.0172  1.0172  0.5267  0.5267  0.4463  0.3223  0.3223
  0.3326  0.3326  0.2671  0.2671  0.1434  0.1434  0.1723  0.1418  0.1418  0.1293
  0.1293  0.1255  0.1255  0.1006  0.1006  0.1158  0.1158  0.0851  0.0851  0.0919
  0.0919  0.0732  0.0732  0.0701  0.0701  0.0616  0.0616  0.0649  0.0619  0.0471
  0.0471  0.0331  0.0422

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102570.89657555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -446.74842382
  PAW double counting   =    110678.71910518  -106886.49622357
  entropy T*S    EENTRO =        -5.27616158
  eigenvalues    EBANDS =     -9525.02810034
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1098.55627272 eV

  energy without entropy =    -1093.28011114  energy(sigma->0) =    -1095.91819193


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




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


    POTLOK:  cpu time      0.5064: real time      0.5174
    SETDIJ:  cpu time      0.0773: real time      0.0773
     EDDAV:  cpu time     46.1805: real time     46.2179
       DOS:  cpu time      0.0098: real time      0.0098
    CHARGE:  cpu time      0.3061: real time      0.3061
    MIXING:  cpu time      0.0169: real time      0.0169
    --------------------------------------------
      LOOP:  cpu time     47.0970: real time     47.1453

 eigenvalue-minimisations  :  6288
 total energy-change (2. order) : 0.5365211E+00  (-0.3980959E-01)
 number of electron    1427.9999754 magnetization 
 augmentation part     -186.4204594 magnetization 

 Broyden mixing:
  rms(total) = 0.22002E+01    rms(broyden)= 0.22002E+01
  rms(prec ) = 0.25654E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5145
  9.0524  2.9703  1.9449  1.0516  1.0516  0.5446  0.5446  0.5492  0.3686  0.3686
  0.3208  0.3208  0.3042  0.2651  0.2651  0.1434  0.1434  0.1422  0.1422  0.1293
  0.1293  0.1267  0.1267  0.1279  0.1279  0.1007  0.1007  0.1151  0.0851  0.0851
  0.0920  0.0920  0.0732  0.0732  0.0701  0.0701  0.0616  0.0616  0.0649  0.0620
  0.0471  0.0471  0.0331  0.0422

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102568.02486470
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -446.98731222
  PAW double counting   =    110568.56469403  -106775.46861777
  entropy T*S    EENTRO =        -5.34937065
  eigenvalues    EBANDS =     -9527.92438728
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1098.01975164 eV

  energy without entropy =    -1092.67038099  energy(sigma->0) =    -1095.34506631


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




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


    POTLOK:  cpu time      0.4754: real time      0.4879
    SETDIJ:  cpu time      0.0900: real time      0.0900
     EDDAV:  cpu time     47.7039: real time     47.7577
       DOS:  cpu time      0.0112: real time      0.0112
    CHARGE:  cpu time      0.3421: real time      0.3423
    MIXING:  cpu time      0.0165: real time      0.0165
    --------------------------------------------
      LOOP:  cpu time     48.6390: real time     48.7054

 eigenvalue-minimisations  :  6496
 total energy-change (2. order) : 0.4462240E+00  (-0.5091715E-01)
 number of electron    1427.9999747 magnetization 
 augmentation part     -185.9528960 magnetization 

 Broyden mixing:
  rms(total) = 0.19997E+01    rms(broyden)= 0.19997E+01
  rms(prec ) = 0.23125E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5036
  9.1834  2.9240  1.6538  0.7638  0.7638  0.7387  0.3595  0.2685  0.2685  0.2711
  0.2711  0.1415  0.1415  0.1733  0.1733  0.1328  0.1328  0.1529  0.1529  0.0743
  0.0743  0.0964  0.0964  0.1095  0.1095  0.0999  0.0318  0.0318  0.0802  0.0802
  0.0639  0.0639  0.0434  0.0486  0.0486  0.0683  0.0683  0.0649  0.0649  0.0579

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102558.64892249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -447.28099454
  PAW double counting   =    110464.21925881  -106669.90969564
  entropy T*S    EENTRO =        -5.56524568
  eigenvalues    EBANDS =     -9537.55803503
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1097.57352760 eV

  energy without entropy =    -1092.00828192  energy(sigma->0) =    -1094.79090476


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




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


    POTLOK:  cpu time      0.4456: real time      0.4541
    SETDIJ:  cpu time      0.0788: real time      0.0788
     EDDAV:  cpu time     46.8279: real time     46.8508
       DOS:  cpu time      0.0106: real time      0.0106
    CHARGE:  cpu time      0.3145: real time      0.3146
    MIXING:  cpu time      0.0142: real time      0.0142
    --------------------------------------------
      LOOP:  cpu time     47.6916: real time     47.7231

 eigenvalue-minimisations  :  6480
 total energy-change (2. order) :-0.2642497E+02  (-0.8068638E+01)
 number of electron    1427.9999768 magnetization 
 augmentation part     -172.1121905 magnetization 

 Broyden mixing:
  rms(total) = 0.13151E+02    rms(broyden)= 0.13151E+02
  rms(prec ) = 0.15226E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4854
  9.0611  2.8843  1.1463  1.1463  0.7441  0.7441  0.3496  0.2530  0.2530  0.2618
  0.2618  0.2135  0.1421  0.1421  0.1711  0.1711  0.1331  0.1331  0.1430  0.0779
  0.0779  0.1123  0.1123  0.0952  0.0952  0.1011  0.0762  0.0762  0.0317  0.0317
  0.0773  0.0773  0.0574  0.0574  0.0430  0.0485  0.0485  0.0619  0.0619  0.0645
  0.0596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102466.87511996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -450.32248862
  PAW double counting   =    109596.45075597  -105790.82749930
  entropy T*S    EENTRO =        -1.37929870
  eigenvalues    EBANDS =     -9668.21495807
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1123.99850171 eV

  energy without entropy =    -1122.61920302  energy(sigma->0) =    -1123.30885237


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




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


    POTLOK:  cpu time      0.4318: real time      0.4448
    SETDIJ:  cpu time      0.0757: real time      0.0757
     EDDAV:  cpu time     45.8659: real time     45.9217
       DOS:  cpu time      0.0076: real time      0.0076
    CHARGE:  cpu time      0.3347: real time      0.3347
    MIXING:  cpu time      0.0191: real time      0.0192
    --------------------------------------------
      LOOP:  cpu time     46.7350: real time     46.8038

 eigenvalue-minimisations  :  6256
 total energy-change (2. order) : 0.2740551E+02  (-0.5883178E+01)
 number of electron    1427.9999754 magnetization 
 augmentation part     -182.4121776 magnetization 

 Broyden mixing:
  rms(total) = 0.45477E+01    rms(broyden)= 0.45475E+01
  rms(prec ) = 0.52665E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4820
  9.0683  2.8409  1.2728  0.9366  0.9366  0.5743  0.5743  0.2585  0.2585  0.2754
  0.2754  0.2030  0.2030  0.1413  0.1413  0.1712  0.1712  0.1330  0.1330  0.1398
  0.1097  0.1097  0.0770  0.0770  0.0936  0.0936  0.1014  0.0333  0.0333  0.0755
  0.0755  0.0769  0.0769  0.0434  0.0488  0.0488  0.0566  0.0566  0.0624  0.0624
  0.0644  0.0596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102544.72346956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -447.87906766
  PAW double counting   =    110272.91083775  -106475.97337226
  entropy T*S    EENTRO =        -5.31170946
  eigenvalues    EBANDS =     -9552.78631547
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1096.59298970 eV

  energy without entropy =    -1091.28128024  energy(sigma->0) =    -1093.93713497


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




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


    POTLOK:  cpu time      0.4790: real time      0.4885
    SETDIJ:  cpu time      0.0878: real time      0.0878
     EDDAV:  cpu time     47.8831: real time     47.9646
       DOS:  cpu time      0.0130: real time      0.0130
    CHARGE:  cpu time      0.3379: real time      0.3379
    MIXING:  cpu time      0.0151: real time      0.0151
    --------------------------------------------
      LOOP:  cpu time     48.8159: real time     48.9069

 eigenvalue-minimisations  :  6544
 total energy-change (2. order) :-0.7124216E+00  (-0.2619255E+01)
 number of electron    1427.9999759 magnetization 
 augmentation part     -184.3015756 magnetization 

 Broyden mixing:
  rms(total) = 0.21982E+01    rms(broyden)= 0.21980E+01
  rms(prec ) = 0.25346E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4940
  9.1155  2.9853  1.2661  1.2176  1.2176  0.5059  0.5059  0.3481  0.3260  0.3260
  0.2543  0.2543  0.2008  0.1439  0.1439  0.1599  0.1599  0.1587  0.1323  0.1323
  0.1411  0.1205  0.1205  0.0983  0.0983  0.0763  0.0763  0.0899  0.0774  0.0774
  0.0323  0.0323  0.0729  0.0729  0.0622  0.0622  0.0429  0.0660  0.0493  0.0493
  0.0564  0.0564  0.0579

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102565.75511692
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -447.33039904
  PAW double counting   =    110439.79233704  -106644.33892363
  entropy T*S    EENTRO =        -5.89129625
  eigenvalues    EBANDS =     -9530.95211950
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1097.30541133 eV

  energy without entropy =    -1091.41411508  energy(sigma->0) =    -1094.35976321


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




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


    POTLOK:  cpu time      0.4257: real time      0.4373
    SETDIJ:  cpu time      0.0778: real time      0.0778
     EDDAV:  cpu time     45.0132: real time     45.0327
       DOS:  cpu time      0.0104: real time      0.0104
    CHARGE:  cpu time      0.3734: real time      0.3735
    MIXING:  cpu time      0.0162: real time      0.0162
    --------------------------------------------
      LOOP:  cpu time     45.9168: real time     45.9478

 eigenvalue-minimisations  :  6176
 total energy-change (2. order) : 0.1148494E+00  (-0.3658370E+00)
 number of electron    1427.9999753 magnetization 
 augmentation part     -186.6298127 magnetization 

 Broyden mixing:
  rms(total) = 0.18724E+01    rms(broyden)= 0.18724E+01
  rms(prec ) = 0.21721E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4991
  9.1298  2.9501  1.5668  1.2178  1.2178  0.5967  0.5967  0.4041  0.3590  0.2577
  0.2577  0.2651  0.2651  0.1433  0.1433  0.1601  0.1601  0.1321  0.1321  0.1599
  0.1419  0.1419  0.1412  0.1254  0.0980  0.0980  0.0770  0.0770  0.0877  0.0698
  0.0698  0.0769  0.0769  0.0349  0.0349  0.0624  0.0624  0.0548  0.0548  0.0638
  0.0430  0.0490  0.0490  0.0552

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102576.68659773
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -447.39082711
  PAW double counting   =    110541.29574180  -106745.62181121
  entropy T*S    EENTRO =        -5.46412946
  eigenvalues    EBANDS =     -9520.49304519
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1097.19056194 eV

  energy without entropy =    -1091.72643248  energy(sigma->0) =    -1094.45849721


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




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


    POTLOK:  cpu time      0.5008: real time      0.5118
    SETDIJ:  cpu time      0.0782: real time      0.0782
     EDDAV:  cpu time     43.5218: real time     43.6433
       DOS:  cpu time      0.0108: real time      0.0108
    CHARGE:  cpu time      0.3406: real time      0.3407
    MIXING:  cpu time      0.0149: real time      0.0149
    --------------------------------------------
      LOOP:  cpu time     44.4672: real time     44.5997

 eigenvalue-minimisations  :  5888
 total energy-change (2. order) :-0.1254000E+00  (-0.3220038E+00)
 number of electron    1427.9999756 magnetization 
 augmentation part     -187.6494230 magnetization 

 Broyden mixing:
  rms(total) = 0.15332E+01    rms(broyden)= 0.15331E+01
  rms(prec ) = 0.17822E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4670
  8.9964  3.1042  0.9772  0.9772  0.6319  0.4116  0.4116  0.2566  0.1615  0.1615
  0.1844  0.1844  0.1564  0.1564  0.1216  0.1216  0.1191  0.1191  0.1163  0.1163
  0.0860  0.0860  0.0815  0.0815  0.0635  0.0635  0.0793  0.0320  0.0320  0.0680
  0.0680  0.0370  0.0370  0.0527  0.0527  0.0455  0.0530  0.0530  0.0636  0.0601

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102576.53393420
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -447.43766152
  PAW double counting   =    110570.05552548  -106774.02631602
  entropy T*S    EENTRO =        -5.39445530
  eigenvalues    EBANDS =     -9521.14922738
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1097.31596197 eV

  energy without entropy =    -1091.92150667  energy(sigma->0) =    -1094.61873432


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




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


    POTLOK:  cpu time      0.4315: real time      0.4429
    SETDIJ:  cpu time      0.0898: real time      0.0898
     EDDAV:  cpu time     46.9865: real time     47.0173
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      0.3224: real time      0.3225
    MIXING:  cpu time      0.0143: real time      0.0143
    --------------------------------------------
      LOOP:  cpu time     47.8533: real time     47.8956

 eigenvalue-minimisations  :  6368
 total energy-change (2. order) : 0.2557449E+00  (-0.7979623E-01)
 number of electron    1427.9999753 magnetization 
 augmentation part     -186.9774029 magnetization 

 Broyden mixing:
  rms(total) = 0.15730E+01    rms(broyden)= 0.15730E+01
  rms(prec ) = 0.18196E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4705
  8.8848  3.0933  0.9421  0.9421  0.8632  0.5350  0.5350  0.4094  0.2483  0.1598
  0.1598  0.1587  0.1587  0.1698  0.1271  0.1271  0.1364  0.1185  0.1185  0.1147
  0.1147  0.0813  0.0813  0.0851  0.0793  0.0708  0.0708  0.0613  0.0613  0.0514
  0.0514  0.0328  0.0328  0.0371  0.0371  0.0466  0.0466  0.0608  0.0608  0.0655
  0.0614

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102564.14581759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -447.64536606
  PAW double counting   =    110557.35770355  -106760.62136903
  entropy T*S    EENTRO =        -5.47810289
  eigenvalues    EBANDS =     -9533.69737199
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1097.06021705 eV

  energy without entropy =    -1091.58211415  energy(sigma->0) =    -1094.32116560


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




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


    POTLOK:  cpu time      0.4403: real time      0.4510
    SETDIJ:  cpu time      0.0922: real time      0.0924
     EDDAV:  cpu time     45.3438: real time     45.4174
       DOS:  cpu time      0.0155: real time      0.0155
    CHARGE:  cpu time      0.3467: real time      0.3468
    MIXING:  cpu time      0.0164: real time      0.0164
    --------------------------------------------
      LOOP:  cpu time     46.2550: real time     46.3394

 eigenvalue-minimisations  :  6192
 total energy-change (2. order) : 0.4190250E+00  (-0.3033263E-01)
 number of electron    1427.9999752 magnetization 
 augmentation part     -186.2977903 magnetization 

 Broyden mixing:
  rms(total) = 0.12949E+01    rms(broyden)= 0.12949E+01
  rms(prec ) = 0.14905E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4759
  8.8946  3.0831  0.9418  0.9418  0.8165  0.8165  0.5485  0.5485  0.2989  0.2989
  0.1524  0.1524  0.1807  0.1591  0.1591  0.1149  0.1149  0.1126  0.1126  0.1219
  0.1219  0.1119  0.0855  0.0855  0.0864  0.0605  0.0605  0.0814  0.0696  0.0696
  0.0326  0.0326  0.0485  0.0485  0.0399  0.0399  0.0468  0.0468  0.0605  0.0605
  0.0655  0.0633

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102554.25790161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -447.82836711
  PAW double counting   =    110459.06248030  -106661.19666468
  entropy T*S    EENTRO =        -5.70326911
  eigenvalues    EBANDS =     -9543.88757683
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1096.64119208 eV

  energy without entropy =    -1090.93792296  energy(sigma->0) =    -1093.78955752


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




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


    POTLOK:  cpu time      0.4169: real time      0.4178
    SETDIJ:  cpu time      0.0882: real time      0.0883
     EDDAV:  cpu time     43.8759: real time     43.9059
       DOS:  cpu time      0.0198: real time      0.0198
    CHARGE:  cpu time      0.3443: real time      0.3443
    MIXING:  cpu time      0.0158: real time      0.0158
    --------------------------------------------
      LOOP:  cpu time     44.7609: real time     44.7919

 eigenvalue-minimisations  :  5984
 total energy-change (2. order) : 0.9992995E-01  (-0.1497311E-01)
 number of electron    1427.9999752 magnetization 
 augmentation part     -186.2774494 magnetization 

 Broyden mixing:
  rms(total) = 0.12226E+01    rms(broyden)= 0.12226E+01
  rms(prec ) = 0.14148E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4834
  8.8435  2.9795  1.1700  1.1700  0.9596  0.9596  0.5112  0.5112  0.3785  0.2718
  0.1780  0.1780  0.2073  0.1522  0.1522  0.1543  0.1543  0.1235  0.1235  0.1200
  0.1200  0.0849  0.0849  0.0933  0.0933  0.0903  0.0330  0.0330  0.0609  0.0609
  0.0349  0.0697  0.0697  0.0527  0.0527  0.0410  0.0476  0.0476  0.0624  0.0624
  0.0661  0.0661  0.0612

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102552.27591821
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -447.91450516
  PAW double counting   =    110399.76249887  -106601.32270644
  entropy T*S    EENTRO =        -5.72358682
  eigenvalues    EBANDS =     -9546.23715133
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1096.54126213 eV

  energy without entropy =    -1090.81767531  energy(sigma->0) =    -1093.67946872


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




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


    POTLOK:  cpu time      0.4067: real time      0.4180
    SETDIJ:  cpu time      0.0783: real time      0.0783
     EDDAV:  cpu time     45.3924: real time     45.4797
       DOS:  cpu time      0.0219: real time      0.0219
    CHARGE:  cpu time      0.3206: real time      0.3207
    MIXING:  cpu time      0.0160: real time      0.0160
    --------------------------------------------
      LOOP:  cpu time     46.2359: real time     46.3345

 eigenvalue-minimisations  :  6112
 total energy-change (2. order) : 0.2123503E+00  (-0.8980906E-02)
 number of electron    1427.9999751 magnetization 
 augmentation part     -186.0018644 magnetization 

 Broyden mixing:
  rms(total) = 0.10641E+01    rms(broyden)= 0.10641E+01
  rms(prec ) = 0.12195E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5028
  8.8527  2.9813  1.7279  1.7279  0.9363  0.9363  0.4190  0.4190  0.4670  0.3998
  0.1895  0.1895  0.2175  0.1705  0.1705  0.1549  0.1549  0.1250  0.1250  0.1287
  0.1287  0.1278  0.1004  0.1004  0.0829  0.0829  0.0901  0.0708  0.0708  0.0591
  0.0591  0.0499  0.0499  0.0336  0.0336  0.0357  0.0357  0.0764  0.0469  0.0469
  0.0605  0.0605  0.0655  0.0636

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102550.02698294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -447.97487589
  PAW double counting   =    110354.87815636  -106555.63589318
  entropy T*S    EENTRO =        -5.80620409
  eigenvalues    EBANDS =     -9548.93321904
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1096.32891181 eV

  energy without entropy =    -1090.52270772  energy(sigma->0) =    -1093.42580976


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




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


    POTLOK:  cpu time      0.4158: real time      0.4272
    SETDIJ:  cpu time      0.0897: real time      0.0897
     EDDAV:  cpu time     52.4970: real time     53.0260
       DOS:  cpu time      0.0124: real time      0.0124
    CHARGE:  cpu time      0.3245: real time      0.3247
    MIXING:  cpu time      0.0143: real time      0.0143
    --------------------------------------------
      LOOP:  cpu time     53.3538: real time     53.8943

 eigenvalue-minimisations  :  6560
 total energy-change (2. order) : 0.3811539E-01  (-0.1177196E-01)
 number of electron    1427.9999751 magnetization 
 augmentation part     -185.7576940 magnetization 

 Broyden mixing:
  rms(total) = 0.11049E+01    rms(broyden)= 0.11049E+01
  rms(prec ) = 0.12642E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3915
  6.8545  1.9819  1.0982  0.8616  0.8616  0.5486  0.3615  0.2649  0.2649  0.1823
  0.1823  0.1648  0.1337  0.1337  0.1017  0.1017  0.1131  0.1131  0.1123  0.1123
  0.0718  0.0718  0.0774  0.0774  0.0771  0.0717  0.0661  0.0661  0.0503  0.0503
  0.0331  0.0331  0.0325  0.0361  0.0423  0.0423  0.0585  0.0522  0.0522  0.0503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102546.54157352
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -448.05132318
  PAW double counting   =    110312.94346067  -106513.09968734
  entropy T*S    EENTRO =        -5.84529785
  eigenvalues    EBANDS =     -9552.86648216
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1096.29079642 eV

  energy without entropy =    -1090.44549856  energy(sigma->0) =    -1093.36814749


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




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


    POTLOK:  cpu time      0.4515: real time      0.4631
    SETDIJ:  cpu time      0.0788: real time      0.0788
     EDDAV:  cpu time     45.3831: real time     45.4458
       DOS:  cpu time      0.0127: real time      0.0127
    CHARGE:  cpu time      0.3066: real time      0.3068
    MIXING:  cpu time      0.0139: real time      0.0139
    --------------------------------------------
      LOOP:  cpu time     46.2466: real time     46.3212

 eigenvalue-minimisations  :  6240
 total energy-change (2. order) : 0.2024238E+00  (-0.2528375E-01)
 number of electron    1427.9999753 magnetization 
 augmentation part     -184.9750181 magnetization 

 Broyden mixing:
  rms(total) = 0.10512E+01    rms(broyden)= 0.10512E+01
  rms(prec ) = 0.12105E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3884
  6.8415  1.9649  1.0906  0.9579  0.9579  0.4987  0.3378  0.3378  0.3042  0.2238
  0.1549  0.1549  0.1608  0.1217  0.1217  0.1408  0.1038  0.1038  0.1144  0.1144
  0.0738  0.0738  0.0187  0.0803  0.0803  0.0620  0.0620  0.0286  0.0286  0.0342
  0.0342  0.0425  0.0425  0.0509  0.0509  0.0702  0.0613  0.0613  0.0615  0.0565
  0.0454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102536.46011807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -448.38082735
  PAW double counting   =    110144.71988209  -106343.46650109
  entropy T*S    EENTRO =        -6.00962117
  eigenvalues    EBANDS =     -9563.66129401
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1096.08837263 eV

  energy without entropy =    -1090.07875147  energy(sigma->0) =    -1093.08356205


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




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


    POTLOK:  cpu time      0.4129: real time      0.4287
    SETDIJ:  cpu time      0.0947: real time      0.0947
     EDDAV:  cpu time     42.5072: real time     42.5472
       DOS:  cpu time      0.0106: real time      0.0106
    CHARGE:  cpu time      0.3158: real time      0.3202
    MIXING:  cpu time      0.0159: real time      0.0159
    --------------------------------------------
      LOOP:  cpu time     43.3570: real time     43.4173

 eigenvalue-minimisations  :  5648
 total energy-change (2. order) : 0.1802327E-01  (-0.3714738E-02)
 number of electron    1427.9999752 magnetization 
 augmentation part     -185.0641433 magnetization 

 Broyden mixing:
  rms(total) = 0.99106E+00    rms(broyden)= 0.99106E+00
  rms(prec ) = 0.11382E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3924
  6.7858  2.0489  1.0911  1.0305  1.0305  0.5853  0.3996  0.3996  0.3006  0.2169
  0.1549  0.1549  0.1595  0.1311  0.1311  0.1092  0.1092  0.1392  0.0903  0.0903
  0.1126  0.1126  0.0698  0.0698  0.0788  0.0788  0.0721  0.0571  0.0571  0.0612
  0.0612  0.0306  0.0306  0.0417  0.0417  0.0329  0.0400  0.0400  0.0641  0.0615
  0.0530  0.0530

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102537.36166845
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -448.35507228
  PAW double counting   =    110149.44805794  -106348.20945580
  entropy T*S    EENTRO =        -6.01166139
  eigenvalues    EBANDS =     -9562.75065634
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1096.07034936 eV

  energy without entropy =    -1090.05868797  energy(sigma->0) =    -1093.06451867


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




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


    POTLOK:  cpu time      0.4310: real time      0.4417
    SETDIJ:  cpu time      0.0901: real time      0.0905
     EDDAV:  cpu time     51.0064: real time     51.1422
       DOS:  cpu time      0.0105: real time      0.0105
    CHARGE:  cpu time      0.3470: real time      0.3471
    MIXING:  cpu time      0.0155: real time      0.0155
    --------------------------------------------
      LOOP:  cpu time     51.9005: real time     52.0476

 eigenvalue-minimisations  :  7120
 total energy-change (2. order) : 0.4481480E-01  (-0.2442780E-02)
 number of electron    1427.9999753 magnetization 
 augmentation part     -185.0634783 magnetization 

 Broyden mixing:
  rms(total) = 0.84707E+00    rms(broyden)= 0.84707E+00
  rms(prec ) = 0.97066E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4051
  6.9317  2.5783  1.1799  0.9744  0.9744  0.5017  0.5017  0.3796  0.3796  0.2611
  0.1317  0.1317  0.1519  0.1519  0.1590  0.1316  0.1316  0.1390  0.1390  0.0947
  0.0947  0.1068  0.1068  0.0688  0.0688  0.0784  0.0784  0.0279  0.0284  0.0428
  0.0428  0.0320  0.0385  0.0385  0.0567  0.0567  0.0729  0.0613  0.0613  0.0529
  0.0529  0.0602  0.0649

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102537.62323117
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -448.33980436
  PAW double counting   =    110138.03704550  -106336.50324164
  entropy T*S    EENTRO =        -6.02711046
  eigenvalues    EBANDS =     -9562.73929940
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1096.02553456 eV

  energy without entropy =    -1089.99842410  energy(sigma->0) =    -1093.01197933


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




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


    POTLOK:  cpu time      0.3915: real time      0.5427
    SETDIJ:  cpu time      0.0771: real time      0.0771
     EDDAV:  cpu time     46.4828: real time     46.5246
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      0.3651: real time      0.3651
    MIXING:  cpu time      0.0164: real time      0.0164
    --------------------------------------------
      LOOP:  cpu time     47.3418: real time     47.5348

 eigenvalue-minimisations  :  6432
 total energy-change (2. order) : 0.1872544E-01  (-0.9597136E-03)
 number of electron    1427.9999752 magnetization 
 augmentation part     -184.9834919 magnetization 

 Broyden mixing:
  rms(total) = 0.81654E+00    rms(broyden)= 0.81653E+00
  rms(prec ) = 0.94001E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4560
  7.4612  2.2805  2.2805  1.0832  1.0832  0.8841  0.6497  0.6497  0.3420  0.3420
  0.2799  0.1630  0.1630  0.1497  0.1497  0.1366  0.1366  0.1083  0.1083  0.1023
  0.1023  0.1040  0.1040  0.0731  0.0731  0.0861  0.0686  0.0686  0.0754  0.0754
  0.0522  0.0522  0.0403  0.0403  0.0329  0.0329  0.0333  0.0359  0.0739  0.0705
  0.0621  0.0493  0.0493  0.0545

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102536.20849856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -448.39616231
  PAW double counting   =    110097.04585647  -106295.26173879
  entropy T*S    EENTRO =        -6.04913701
  eigenvalues    EBANDS =     -9564.30723590
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1096.00680912 eV

  energy without entropy =    -1089.95767212  energy(sigma->0) =    -1092.98224062


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




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


    POTLOK:  cpu time      0.5144: real time      0.5259
    SETDIJ:  cpu time      0.0798: real time      0.0798
     EDDAV:  cpu time     46.7802: real time     46.8419
       DOS:  cpu time      0.0101: real time      0.0101
    CHARGE:  cpu time      0.3202: real time      0.3203
    MIXING:  cpu time      0.0171: real time      0.0171
    --------------------------------------------
      LOOP:  cpu time     47.7219: real time     47.7950

 eigenvalue-minimisations  :  6400
 total energy-change (2. order) :-0.7572395E-01  (-0.9524924E-02)
 number of electron    1427.9999753 magnetization 
 augmentation part     -185.4529147 magnetization 

 Broyden mixing:
  rms(total) = 0.90158E+00    rms(broyden)= 0.90157E+00
  rms(prec ) = 0.10283E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3328
  4.8021  1.4374  1.4374  0.7579  0.7579  0.5821  0.3715  0.3715  0.2706  0.1994
  0.1994  0.1651  0.1125  0.1125  0.1223  0.1179  0.1179  0.0838  0.0838  0.0844
  0.0844  0.0910  0.0865  0.0757  0.0757  0.0515  0.0515  0.0552  0.0552  0.0277
  0.0318  0.0339  0.0339  0.0428  0.0428  0.0687  0.0590  0.0590  0.0464  0.0533

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102546.85592608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -448.02011539
  PAW double counting   =    110260.88613535  -106459.49559903
  entropy T*S    EENTRO =        -5.94644922
  eigenvalues    EBANDS =     -9553.82068567
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1096.08253307 eV

  energy without entropy =    -1090.13608385  energy(sigma->0) =    -1093.10930846


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




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


    POTLOK:  cpu time      0.4493: real time      0.4603
    SETDIJ:  cpu time      0.0910: real time      0.0910
     EDDAV:  cpu time     47.2378: real time     47.2724
       DOS:  cpu time      0.0125: real time      0.0125
    CHARGE:  cpu time      0.3281: real time      0.3282
    MIXING:  cpu time      0.0157: real time      0.0157
    --------------------------------------------
      LOOP:  cpu time     48.1344: real time     48.1801

 eigenvalue-minimisations  :  6448
 total energy-change (2. order) : 0.3554731E-01  (-0.2707170E-01)
 number of electron    1427.9999752 magnetization 
 augmentation part     -185.5920491 magnetization 

 Broyden mixing:
  rms(total) = 0.86006E+00    rms(broyden)= 0.86003E+00
  rms(prec ) = 0.98637E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3687
  3.7090  3.7090  1.3291  1.3291  0.6447  0.6447  0.3932  0.3796  0.3796  0.1951
  0.1951  0.1582  0.1582  0.1037  0.1037  0.0816  0.0816  0.0875  0.0875  0.1117
  0.1117  0.0955  0.0853  0.0853  0.0517  0.0517  0.0722  0.0722  0.0742  0.0289
  0.0289  0.0341  0.0341  0.0425  0.0425  0.0461  0.0552  0.0552  0.0554  0.0554
  0.0567

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102552.56708891
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -447.91308499
  PAW double counting   =    110281.23755568  -106478.54975544
  entropy T*S    EENTRO =        -5.93505570
  eigenvalues    EBANDS =     -9549.48966337
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1096.04698576 eV

  energy without entropy =    -1090.11193006  energy(sigma->0) =    -1093.07945791


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




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


    POTLOK:  cpu time      0.5324: real time      0.5437
    SETDIJ:  cpu time      0.0783: real time      0.0783
     EDDAV:  cpu time     44.4064: real time     44.4579
       DOS:  cpu time      0.0240: real time      0.0241
    CHARGE:  cpu time      0.3608: real time      0.3641
    MIXING:  cpu time      0.0174: real time      0.0175
    --------------------------------------------
      LOOP:  cpu time     45.4194: real time     45.4856

 eigenvalue-minimisations  :  6080
 total energy-change (2. order) : 0.1194337E+00  (-0.9428194E-02)
 number of electron    1427.9999751 magnetization 
 augmentation part     -185.3573708 magnetization 

 Broyden mixing:
  rms(total) = 0.54503E+00    rms(broyden)= 0.54501E+00
  rms(prec ) = 0.62652E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3737
  3.6996  3.6996  1.3911  1.3911  0.7072  0.7072  0.5544  0.3776  0.2918  0.2918
  0.1803  0.1803  0.1701  0.1701  0.1050  0.1050  0.1166  0.0843  0.0843  0.0860
  0.0860  0.1027  0.0887  0.0887  0.0588  0.0588  0.0292  0.0292  0.0323  0.0323
  0.0415  0.0415  0.0533  0.0533  0.0808  0.0717  0.0717  0.0459  0.0650  0.0564
  0.0564  0.0562

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102547.06567580
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -448.20315978
  PAW double counting   =    110158.50365737  -106354.72455011
  entropy T*S    EENTRO =        -6.03869838
  eigenvalues    EBANDS =     -9555.56923237
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1095.92755210 eV

  energy without entropy =    -1089.88885373  energy(sigma->0) =    -1092.90820291


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




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


    POTLOK:  cpu time      0.4076: real time      0.4173
    SETDIJ:  cpu time      0.0883: real time      0.0883
     EDDAV:  cpu time     44.4950: real time     44.5150
       DOS:  cpu time      0.0126: real time      0.0126
    CHARGE:  cpu time      0.3045: real time      0.3045
    MIXING:  cpu time      0.0157: real time      0.0157
    --------------------------------------------
      LOOP:  cpu time     45.3237: real time     45.3534

 eigenvalue-minimisations  :  6064
 total energy-change (2. order) : 0.1074736E-01  (-0.3576251E-02)
 number of electron    1427.9999751 magnetization 
 augmentation part     -185.1579693 magnetization 

 Broyden mixing:
  rms(total) = 0.53419E+00    rms(broyden)= 0.53418E+00
  rms(prec ) = 0.61214E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3802
  4.2122  2.4149  1.7998  1.7998  0.7719  0.7719  0.7341  0.4331  0.4331  0.2789
  0.1733  0.1733  0.1766  0.1766  0.0964  0.0964  0.1226  0.1012  0.1012  0.0852
  0.0852  0.0968  0.0968  0.0904  0.0843  0.0843  0.0755  0.0755  0.0444  0.0444
  0.0716  0.0303  0.0303  0.0311  0.0561  0.0561  0.0453  0.0453  0.0422  0.0422
  0.0576  0.0576  0.0523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102544.81534552
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -448.26199965
  PAW double counting   =    110143.12631539  -106338.96372802
  entropy T*S    EENTRO =        -6.07473508
  eigenvalues    EBANDS =     -9558.09741882
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1095.91680474 eV

  energy without entropy =    -1089.84206966  energy(sigma->0) =    -1092.87943720


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




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


    POTLOK:  cpu time      0.4029: real time      0.4132
    SETDIJ:  cpu time      0.0903: real time      0.0903
     EDDAV:  cpu time     47.4051: real time     47.4759
       DOS:  cpu time      0.0178: real time      0.0178
    CHARGE:  cpu time      0.3047: real time      0.3047
    MIXING:  cpu time      0.0162: real time      0.0162
    --------------------------------------------
      LOOP:  cpu time     48.2370: real time     48.3183

 eigenvalue-minimisations  :  6432
 total energy-change (2. order) :-0.8437739E-02  (-0.7230770E-02)
 number of electron    1427.9999751 magnetization 
 augmentation part     -185.5136057 magnetization 

 Broyden mixing:
  rms(total) = 0.52618E+00    rms(broyden)= 0.52617E+00
  rms(prec ) = 0.61518E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4432
  4.9668  3.3665  3.3665  1.4389  0.7488  0.7488  0.7339  0.3960  0.3940  0.3940
  0.2728  0.2118  0.1625  0.1272  0.1272  0.0961  0.0961  0.1300  0.1300  0.1334
  0.0874  0.0874  0.1009  0.0813  0.0813  0.0514  0.0514  0.0294  0.0294  0.0340
  0.0340  0.0411  0.0411  0.0557  0.0557  0.0843  0.0731  0.0731  0.0759  0.0759
  0.0432  0.0564  0.0564  0.0573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102549.09044444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -448.17200600
  PAW double counting   =    110192.42124706  -106388.37485822
  entropy T*S    EENTRO =        -5.98551952
  eigenvalues    EBANDS =     -9553.89376832
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1095.92524248 eV

  energy without entropy =    -1089.93972295  energy(sigma->0) =    -1092.93248272


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




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


    POTLOK:  cpu time      0.4070: real time      0.4173
    SETDIJ:  cpu time      0.0905: real time      0.0905
     EDDAV:  cpu time     45.9033: real time     45.9966
       DOS:  cpu time      0.0203: real time      0.0203
    CHARGE:  cpu time      0.3085: real time      0.3085
    MIXING:  cpu time      0.0150: real time      0.0150
    --------------------------------------------
      LOOP:  cpu time     46.7446: real time     46.8482

 eigenvalue-minimisations  :  6304
 total energy-change (2. order) :-0.1033979E-01  (-0.8097907E-02)
 number of electron    1427.9999751 magnetization 
 augmentation part     -185.3004212 magnetization 

 Broyden mixing:
  rms(total) = 0.57842E+00    rms(broyden)= 0.57841E+00
  rms(prec ) = 0.67333E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3460
  4.2344  2.0827  2.0827  0.8249  0.8249  0.5164  0.5164  0.2016  0.1627  0.1627
  0.1465  0.1465  0.1581  0.0932  0.0932  0.1124  0.1124  0.1030  0.1030  0.0887
  0.0887  0.0862  0.0749  0.0749  0.0750  0.0286  0.0286  0.0403  0.0403  0.0351
  0.0351  0.0487  0.0487  0.0420  0.0420  0.0626  0.0626  0.0536  0.0536  0.0527

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102551.05408485
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -448.00445543
  PAW double counting   =    110256.34775804  -106451.63019327
  entropy T*S    EENTRO =        -6.03484743
  eigenvalues    EBANDS =     -9552.72986629
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1095.93558227 eV

  energy without entropy =    -1089.90073484  energy(sigma->0) =    -1092.91815856


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




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


    POTLOK:  cpu time      0.4459: real time      0.4574
    SETDIJ:  cpu time      0.0779: real time      0.0779
     EDDAV:  cpu time     46.2708: real time     46.3066
       DOS:  cpu time      0.0300: real time      0.0300
    CHARGE:  cpu time      0.3120: real time      0.3121
    MIXING:  cpu time      0.0158: real time      0.0158
    --------------------------------------------
      LOOP:  cpu time     47.1523: real time     47.1997

 eigenvalue-minimisations  :  6448
 total energy-change (2. order) : 0.2860468E-01  (-0.9201031E-02)
 number of electron    1427.9999752 magnetization 
 augmentation part     -185.1646466 magnetization 

 Broyden mixing:
  rms(total) = 0.48269E+00    rms(broyden)= 0.48268E+00
  rms(prec ) = 0.55406E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3841
  5.1433  2.3155  2.3155  0.9323  0.9323  0.5497  0.5497  0.3025  0.1664  0.1664
  0.1452  0.1452  0.1536  0.1536  0.1213  0.1213  0.0890  0.0890  0.0863  0.0863
  0.0964  0.0940  0.0940  0.0747  0.0747  0.0692  0.0692  0.0281  0.0281  0.0404
  0.0404  0.0372  0.0372  0.0414  0.0414  0.0492  0.0492  0.0536  0.0536  0.0599
  0.0521

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102547.93379796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -448.07634054
  PAW double counting   =    110272.60309734  -106467.65910959
  entropy T*S    EENTRO =        -6.05576390
  eigenvalues    EBANDS =     -9555.95516989
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1095.90697759 eV

  energy without entropy =    -1089.85121369  energy(sigma->0) =    -1092.87909564


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




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


    POTLOK:  cpu time      0.5212: real time      0.5337
    SETDIJ:  cpu time      0.0787: real time      0.0787
     EDDAV:  cpu time     46.1579: real time     46.1794
       DOS:  cpu time      0.0111: real time      0.0111
    CHARGE:  cpu time      0.3129: real time      0.3130
    MIXING:  cpu time      0.0153: real time      0.0153
    --------------------------------------------
      LOOP:  cpu time     47.0972: real time     47.1312

 eigenvalue-minimisations  :  6224
 total energy-change (2. order) :-0.3624466E-04  (-0.3621685E-02)
 number of electron    1427.9999751 magnetization 
 augmentation part     -185.0703125 magnetization 

 Broyden mixing:
  rms(total) = 0.46879E+00    rms(broyden)= 0.46878E+00
  rms(prec ) = 0.54140E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4953
  8.1545  3.0965  3.0965  1.1025  0.7726  0.7726  0.3967  0.3967  0.3741  0.1669
  0.1669  0.1512  0.1512  0.1476  0.0929  0.0929  0.1122  0.1122  0.1169  0.0836
  0.0836  0.0892  0.0892  0.0862  0.0774  0.0774  0.0713  0.0420  0.0420  0.0291
  0.0291  0.0335  0.0335  0.0501  0.0501  0.0413  0.0413  0.0565  0.0565  0.0549
  0.0549  0.0542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102549.10043454
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -448.02587114
  PAW double counting   =    110291.44574410  -106485.78998909
  entropy T*S    EENTRO =        -6.07303783
  eigenvalues    EBANDS =     -9555.53353230
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1095.90701383 eV

  energy without entropy =    -1089.83397601  energy(sigma->0) =    -1092.87049492


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




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


    POTLOK:  cpu time      0.4556: real time      0.4662
    SETDIJ:  cpu time      0.0909: real time      0.0909
     EDDAV:  cpu time     45.4963: real time     45.5601
       DOS:  cpu time      0.0097: real time      0.0097
    CHARGE:  cpu time      0.3159: real time      0.3159
    MIXING:  cpu time      0.0161: real time      0.0161
    --------------------------------------------
      LOOP:  cpu time     46.3844: real time     46.4590

 eigenvalue-minimisations  :  6192
 total energy-change (2. order) : 0.4524153E-02  (-0.5389482E-02)
 number of electron    1427.9999752 magnetization 
 augmentation part     -185.1085740 magnetization 

 Broyden mixing:
  rms(total) = 0.45393E+00    rms(broyden)= 0.45392E+00
  rms(prec ) = 0.52296E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5282
  8.5841  3.4665  3.4665  1.3906  0.6781  0.6781  0.6299  0.5962  0.3251  0.3251
  0.1711  0.1711  0.1579  0.1209  0.1209  0.1271  0.0878  0.0878  0.1066  0.1066
  0.0857  0.0857  0.0872  0.0872  0.0767  0.0767  0.0720  0.0720  0.0399  0.0399
  0.0285  0.0285  0.0338  0.0338  0.0480  0.0480  0.0595  0.0595  0.0578  0.0473
  0.0473  0.0489  0.0489

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102556.26387371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -447.76390883
  PAW double counting   =    110315.59121896  -106509.06304143
  entropy T*S    EENTRO =        -6.07676846
  eigenvalues    EBANDS =     -9549.49622316
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1095.90248968 eV

  energy without entropy =    -1089.82572122  energy(sigma->0) =    -1092.86410545


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




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


    POTLOK:  cpu time      0.4471: real time      0.4573
    SETDIJ:  cpu time      0.0785: real time      0.0785
     EDDAV:  cpu time     42.0880: real time     42.1309
       DOS:  cpu time      0.0288: real time      0.0288
    CHARGE:  cpu time      0.3056: real time      0.3056
    MIXING:  cpu time      0.0152: real time      0.0152
    --------------------------------------------
      LOOP:  cpu time     42.9632: real time     43.0165

 eigenvalue-minimisations  :  5680
 total energy-change (2. order) : 0.2296456E-02  (-0.2470063E-02)
 number of electron    1427.9999751 magnetization 
 augmentation part     -184.9069952 magnetization 

 Broyden mixing:
  rms(total) = 0.42778E+00    rms(broyden)= 0.42777E+00
  rms(prec ) = 0.49410E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5393
  7.4414  4.0016  4.0016  1.7589  0.9324  0.7044  0.7044  0.5669  0.5669  0.3098
  0.1861  0.1861  0.1543  0.1272  0.1272  0.1159  0.1159  0.1274  0.1170  0.0803
  0.0803  0.0836  0.0836  0.0858  0.0858  0.0815  0.0815  0.0730  0.0730  0.0544
  0.0544  0.0629  0.0585  0.0585  0.0278  0.0278  0.0432  0.0432  0.0378  0.0378
  0.0338  0.0447  0.0447  0.0449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102556.09081512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -447.78781930
  PAW double counting   =    110300.09741418  -106492.75133813
  entropy T*S    EENTRO =        -6.13198693
  eigenvalues    EBANDS =     -9550.40575490
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1095.90019322 eV

  energy without entropy =    -1089.76820629  energy(sigma->0) =    -1092.83419976


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




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


    POTLOK:  cpu time      0.4171: real time      0.4292
    SETDIJ:  cpu time      0.0763: real time      0.0763
     EDDAV:  cpu time     47.2858: real time     47.3286
       DOS:  cpu time      0.0124: real time      0.0124
    CHARGE:  cpu time      0.3349: real time      0.3349
    MIXING:  cpu time      0.0156: real time      0.0156
    --------------------------------------------
      LOOP:  cpu time     48.1421: real time     48.1969

 eigenvalue-minimisations  :  6464
 total energy-change (2. order) : 0.2075407E-01  (-0.3606975E-02)
 number of electron    1427.9999752 magnetization 
 augmentation part     -185.0775804 magnetization 

 Broyden mixing:
  rms(total) = 0.24759E+00    rms(broyden)= 0.24758E+00
  rms(prec ) = 0.28729E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4438
  8.1663  2.6680  1.4058  1.4058  0.4094  0.4094  0.3455  0.3455  0.1803  0.1803
  0.1379  0.1379  0.1411  0.0989  0.0989  0.0863  0.0863  0.1194  0.1175  0.1073
  0.0897  0.0881  0.0881  0.0495  0.0495  0.0722  0.0722  0.0276  0.0276  0.0329
  0.0329  0.0357  0.0357  0.0546  0.0546  0.0714  0.0672  0.0459  0.0543  0.0543

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102557.13068960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -447.78791421
  PAW double counting   =    110321.53255115  -106514.48734790
  entropy T*S    EENTRO =        -6.09819177
  eigenvalues    EBANDS =     -9549.07795378
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1095.87943915 eV

  energy without entropy =    -1089.78124738  energy(sigma->0) =    -1092.83034327


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




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


    POTLOK:  cpu time      0.5434: real time      0.5521
    SETDIJ:  cpu time      0.0900: real time      0.0900
     EDDAV:  cpu time     45.4388: real time     45.4627
       DOS:  cpu time      0.0112: real time      0.0112
    CHARGE:  cpu time      0.3353: real time      0.3453
    MIXING:  cpu time      0.0151: real time      0.0151
    --------------------------------------------
      LOOP:  cpu time     46.4339: real time     46.4765

 eigenvalue-minimisations  :  6128
 total energy-change (2. order) : 0.2555069E-02  (-0.1533284E-02)
 number of electron    1427.9999752 magnetization 
 augmentation part     -185.1186176 magnetization 

 Broyden mixing:
  rms(total) = 0.22495E+00    rms(broyden)= 0.22494E+00
  rms(prec ) = 0.26199E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4754
  8.7529  3.3086  1.4830  1.4830  0.5172  0.4445  0.4445  0.3038  0.2080  0.1646
  0.1646  0.1484  0.1484  0.1241  0.1241  0.1034  0.1034  0.0828  0.0828  0.1088
  0.0829  0.0829  0.0887  0.0850  0.0807  0.0807  0.0507  0.0507  0.0573  0.0573
  0.0288  0.0288  0.0330  0.0330  0.0352  0.0368  0.0672  0.0460  0.0542  0.0542
  0.0545

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102558.37775649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -447.72637012
  PAW double counting   =    110331.27977126  -106524.14578488
  entropy T*S    EENTRO =        -6.08248055
  eigenvalues    EBANDS =     -9547.99437028
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1095.87688408 eV

  energy without entropy =    -1089.79440354  energy(sigma->0) =    -1092.83564381


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




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


    POTLOK:  cpu time      0.4510: real time      0.4623
    SETDIJ:  cpu time      0.0789: real time      0.0789
     EDDAV:  cpu time     46.2136: real time     46.2276
       DOS:  cpu time      0.0076: real time      0.0076
    CHARGE:  cpu time      0.3773: real time      0.3774
    MIXING:  cpu time      0.0165: real time      0.0165
    --------------------------------------------
      LOOP:  cpu time     47.1449: real time     47.1703

 eigenvalue-minimisations  :  6384
 total energy-change (2. order) : 0.3980828E-02  (-0.1624051E-02)
 number of electron    1427.9999752 magnetization 
 augmentation part     -184.9164819 magnetization 

 Broyden mixing:
  rms(total) = 0.20917E+00    rms(broyden)= 0.20917E+00
  rms(prec ) = 0.24520E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5205
 10.3813  3.1385  1.5799  1.5799  0.8877  0.4405  0.4405  0.3834  0.3834  0.1659
  0.1659  0.1489  0.1489  0.1227  0.1227  0.0842  0.0842  0.1132  0.1024  0.1024
  0.0921  0.0918  0.0918  0.0865  0.0865  0.0607  0.0607  0.0508  0.0508  0.0259
  0.0328  0.0328  0.0320  0.0320  0.0366  0.0702  0.0702  0.0665  0.0570  0.0570
  0.0461  0.0528

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102556.41966472
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -447.76522539
  PAW double counting   =    110322.30542361  -106514.82752195
  entropy T*S    EENTRO =        -6.12538303
  eigenvalues    EBANDS =     -9550.21063873
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1095.87290325 eV

  energy without entropy =    -1089.74752022  energy(sigma->0) =    -1092.81021174


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




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


    POTLOK:  cpu time      0.4613: real time      0.4736
    SETDIJ:  cpu time      0.0777: real time      0.0777
     EDDAV:  cpu time     45.3777: real time     45.4179
       DOS:  cpu time      0.0115: real time      0.0115
    CHARGE:  cpu time      0.3707: real time      0.3708
    MIXING:  cpu time      0.0159: real time      0.0159
    --------------------------------------------
      LOOP:  cpu time     46.3149: real time     46.3674

 eigenvalue-minimisations  :  6160
 total energy-change (2. order) :-0.2642723E-02  (-0.1588444E-02)
 number of electron    1427.9999751 magnetization 
 augmentation part     -184.7970247 magnetization 

 Broyden mixing:
  rms(total) = 0.26211E+00    rms(broyden)= 0.26211E+00
  rms(prec ) = 0.29985E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5652
  9.7616  4.6718  2.1359  2.1359  0.9885  0.5067  0.4316  0.4316  0.3160  0.3160
  0.1729  0.1502  0.1502  0.1273  0.1273  0.1087  0.1087  0.1130  0.1107  0.1107
  0.0908  0.0908  0.0911  0.0836  0.0836  0.0705  0.0705  0.0627  0.0627  0.0460
  0.0460  0.0278  0.0278  0.0345  0.0345  0.0319  0.0674  0.0579  0.0579  0.0418
  0.0418  0.0531  0.0531

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102555.65820784
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -447.78527100
  PAW double counting   =    110325.14191061  -106517.14503763
  entropy T*S    EENTRO =        -6.15677357
  eigenvalues    EBANDS =     -9551.44227351
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1095.87554598 eV

  energy without entropy =    -1089.71877241  energy(sigma->0) =    -1092.79715919


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




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


    POTLOK:  cpu time      0.3974: real time      0.4084
    SETDIJ:  cpu time      0.0911: real time      0.0911
     EDDAV:  cpu time     44.3136: real time     44.3981
       DOS:  cpu time      0.0110: real time      0.0110
    CHARGE:  cpu time      0.3358: real time      0.3360
    MIXING:  cpu time      0.0158: real time      0.0158
    --------------------------------------------
      LOOP:  cpu time     45.1647: real time     45.2604

 eigenvalue-minimisations  :  5920
 total energy-change (2. order) : 0.6739282E-02  (-0.1182224E-02)
 number of electron    1427.9999752 magnetization 
 augmentation part     -184.8944517 magnetization 

 Broyden mixing:
  rms(total) = 0.15114E+00    rms(broyden)= 0.15114E+00
  rms(prec ) = 0.17270E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6058
 10.0266  4.6822  2.5397  2.5397  1.6979  0.6676  0.6676  0.3786  0.3786  0.3056
  0.1652  0.1652  0.1692  0.1512  0.1512  0.1175  0.1175  0.1014  0.1014  0.0842
  0.0842  0.0941  0.0941  0.0982  0.0909  0.0653  0.0653  0.0825  0.0741  0.0741
  0.0272  0.0272  0.0467  0.0467  0.0319  0.0346  0.0346  0.0417  0.0417  0.0676
  0.0598  0.0598  0.0518  0.0518

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102556.30233132
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -447.75262712
  PAW double counting   =    110351.74775167  -106544.02282205
  entropy T*S    EENTRO =        -6.13427926
  eigenvalues    EBANDS =     -9550.57460558
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1095.86880669 eV

  energy without entropy =    -1089.73452743  energy(sigma->0) =    -1092.80166706


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




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


    POTLOK:  cpu time      0.3930: real time      0.4043
    SETDIJ:  cpu time      0.0903: real time      0.0903
     EDDAV:  cpu time     46.7381: real time     46.8148
       DOS:  cpu time      0.0081: real time      0.0081
    CHARGE:  cpu time      0.3485: real time      0.3490
    MIXING:  cpu time      0.0154: real time      0.0155
    --------------------------------------------
      LOOP:  cpu time     47.5934: real time     47.6820

 eigenvalue-minimisations  :  6448
 total energy-change (2. order) : 0.2336784E-02  (-0.5334134E-03)
 number of electron    1427.9999752 magnetization 
 augmentation part     -184.9525077 magnetization 

 Broyden mixing:
  rms(total) = 0.93943E-01    rms(broyden)= 0.93938E-01
  rms(prec ) = 0.10704E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5503
  9.4035  4.6415  1.3127  1.2285  1.2285  0.5465  0.5465  0.2178  0.2178  0.1715
  0.1715  0.1799  0.1799  0.1306  0.1306  0.0968  0.0968  0.1097  0.1097  0.0635
  0.0635  0.0244  0.0766  0.0766  0.0913  0.0913  0.0815  0.0815  0.0561  0.0561
  0.0745  0.0745  0.0738  0.0342  0.0320  0.0434  0.0434  0.0529  0.0529  0.0482

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102556.97436481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -447.74035682
  PAW double counting   =    110348.54160399  -106540.76978589
  entropy T*S    EENTRO =        -6.12472179
  eigenvalues    EBANDS =     -9549.96895156
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1095.86646991 eV

  energy without entropy =    -1089.74174812  energy(sigma->0) =    -1092.80410901


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




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


    POTLOK:  cpu time      0.4314: real time      0.4417
    SETDIJ:  cpu time      0.0773: real time      0.0774
     EDDAV:  cpu time     44.9228: real time     44.9608
       DOS:  cpu time      0.0080: real time      0.0080
    CHARGE:  cpu time      0.3484: real time      0.3485
    MIXING:  cpu time      0.0174: real time      0.0174
    --------------------------------------------
      LOOP:  cpu time     45.8053: real time     45.8537

 eigenvalue-minimisations  :  6176
 total energy-change (2. order) :-0.3849751E-02  (-0.8805240E-03)
 number of electron    1427.9999751 magnetization 
 augmentation part     -184.8078580 magnetization 

 Broyden mixing:
  rms(total) = 0.18138E+00    rms(broyden)= 0.18138E+00
  rms(prec ) = 0.20957E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5662
  9.8360  5.0727  1.4395  1.2375  1.2375  0.5738  0.5738  0.2290  0.2290  0.1831
  0.1831  0.1772  0.1772  0.1399  0.1171  0.1171  0.0959  0.0959  0.1087  0.1087
  0.0647  0.0647  0.0248  0.0750  0.0750  0.0310  0.0330  0.0417  0.0417  0.0562
  0.0562  0.0815  0.0815  0.0894  0.0894  0.0746  0.0709  0.0709  0.0526  0.0526
  0.0534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102554.43056467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -447.82764435
  PAW double counting   =    110319.14067924  -106511.25786198
  entropy T*S    EENTRO =        -6.15881595
  eigenvalues    EBANDS =     -9552.50621891
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1095.87031966 eV

  energy without entropy =    -1089.71150371  energy(sigma->0) =    -1092.79091169


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




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


    POTLOK:  cpu time      0.4083: real time      0.4171
    SETDIJ:  cpu time      0.0770: real time      0.0771
     EDDAV:  cpu time     46.0507: real time     46.0972
       DOS:  cpu time      0.0109: real time      0.0110
    CHARGE:  cpu time      0.3411: real time      0.3427
    MIXING:  cpu time      0.0143: real time      0.0143
    --------------------------------------------
      LOOP:  cpu time     46.9023: real time     46.9594

 eigenvalue-minimisations  :  6192
 total energy-change (2. order) : 0.4421274E-02  (-0.5397712E-03)
 number of electron    1427.9999752 magnetization 
 augmentation part     -184.8613810 magnetization 

 Broyden mixing:
  rms(total) = 0.88218E-01    rms(broyden)= 0.88214E-01
  rms(prec ) = 0.10091E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5850
  9.5738  6.0766  1.5065  1.3781  1.3781  0.5854  0.5854  0.2531  0.2531  0.2250
  0.2250  0.1781  0.1781  0.1172  0.1172  0.1357  0.1136  0.1136  0.0647  0.0647
  0.0998  0.0998  0.0844  0.0844  0.0946  0.0946  0.0772  0.0772  0.0269  0.0269
  0.0812  0.0812  0.0559  0.0559  0.0327  0.0395  0.0395  0.0701  0.0701  0.0519
  0.0519  0.0528

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102554.94579311
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -447.80853203
  PAW double counting   =    110330.53467903  -106522.61472842
  entropy T*S    EENTRO =        -6.14130209
  eigenvalues    EBANDS =     -9552.06032874
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1095.86589839 eV

  energy without entropy =    -1089.72459630  energy(sigma->0) =    -1092.79524734


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




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


    POTLOK:  cpu time      0.4738: real time      0.4859
    SETDIJ:  cpu time      0.0914: real time      0.0914
     EDDAV:  cpu time     44.6810: real time     44.7701
       DOS:  cpu time      0.0101: real time      0.0101
    CHARGE:  cpu time      0.3385: real time      0.3403
    MIXING:  cpu time      0.0171: real time      0.0172
    --------------------------------------------
      LOOP:  cpu time     45.6119: real time     45.7150

 eigenvalue-minimisations  :  5984
 total energy-change (2. order) : 0.7792367E-03  (-0.1780047E-03)
 number of electron    1427.9999752 magnetization 
 augmentation part     -184.8839610 magnetization 

 Broyden mixing:
  rms(total) = 0.60114E-01    rms(broyden)= 0.60112E-01
  rms(prec ) = 0.68778E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5997
  9.3160  6.4429  1.6020  1.6020  1.4279  0.9275  0.5004  0.5004  0.3011  0.3011
  0.2089  0.2089  0.1519  0.1519  0.1266  0.1266  0.1190  0.0626  0.0626  0.1012
  0.1012  0.1081  0.0255  0.0857  0.0857  0.0313  0.0313  0.0560  0.0560  0.0782
  0.0782  0.0388  0.0432  0.0519  0.0519  0.0533  0.0952  0.0952  0.0706  0.0706
  0.0779  0.0779  0.0820

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102554.89899680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -447.80764429
  PAW double counting   =    110332.92044958  -106525.09261346
  entropy T*S    EENTRO =        -6.13798876
  eigenvalues    EBANDS =     -9552.01843237
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1095.86511915 eV

  energy without entropy =    -1089.72713039  energy(sigma->0) =    -1092.79612477


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




--------------------------------------- Iteration      1(  84)  ---------------------------------------


    POTLOK:  cpu time      0.3955: real time      0.4005
    SETDIJ:  cpu time      0.0794: real time      0.0794
     EDDAV:  cpu time     45.5489: real time     45.5777
       DOS:  cpu time      0.0099: real time      0.0102
    CHARGE:  cpu time      0.3049: real time      0.3049
    MIXING:  cpu time      0.0149: real time      0.0149
    --------------------------------------------
      LOOP:  cpu time     46.3535: real time     46.3875

 eigenvalue-minimisations  :  6256
 total energy-change (2. order) :-0.6436651E-03  (-0.1763685E-03)
 number of electron    1427.9999752 magnetization 
 augmentation part     -184.9704612 magnetization 

 Broyden mixing:
  rms(total) = 0.83065E-01    rms(broyden)= 0.83063E-01
  rms(prec ) = 0.95177E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6367
  9.1871  6.6944  2.0590  2.0590  1.6052  1.6052  0.4769  0.4769  0.4816  0.2989
  0.2989  0.1658  0.1658  0.1509  0.1509  0.1274  0.1274  0.1190  0.0622  0.0622
  0.0997  0.0997  0.1067  0.1067  0.0818  0.0818  0.0251  0.0591  0.0591  0.0810
  0.0810  0.0321  0.0321  0.0397  0.0397  0.0867  0.0867  0.0753  0.0753  0.0671
  0.0671  0.0519  0.0519  0.0536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102555.79429928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -447.79573587
  PAW double counting   =    110333.07442157  -106525.30009299
  entropy T*S    EENTRO =        -6.12010670
  eigenvalues    EBANDS =     -9551.10005651
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1095.86576282 eV

  energy without entropy =    -1089.74565612  energy(sigma->0) =    -1092.80570947


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




--------------------------------------- Iteration      1(  85)  ---------------------------------------


    POTLOK:  cpu time      0.4437: real time      0.4483
    SETDIJ:  cpu time      0.0779: real time      0.0779
     EDDAV:  cpu time     46.2607: real time     46.3229
       DOS:  cpu time      0.0259: real time      0.0259
    CHARGE:  cpu time      0.3635: real time      0.3650
    MIXING:  cpu time      0.0160: real time      0.0162
    --------------------------------------------
      LOOP:  cpu time     47.1877: real time     47.2562

 eigenvalue-minimisations  :  6288
 total energy-change (2. order) : 0.8329843E-03  (-0.2036359E-03)
 number of electron    1427.9999752 magnetization 
 augmentation part     -184.9434314 magnetization 

 Broyden mixing:
  rms(total) = 0.51176E-01    rms(broyden)= 0.51173E-01
  rms(prec ) = 0.58255E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5896
  9.1031  5.7737  2.6701  1.0606  0.6557  0.6557  0.3400  0.3400  0.3339  0.2011
  0.1653  0.1653  0.1372  0.0738  0.0738  0.0262  0.0923  0.0923  0.1114  0.1114
  0.0426  0.0426  0.0773  0.0773  0.1005  0.1005  0.0377  0.0421  0.0987  0.0919
  0.0919  0.0646  0.0646  0.0528  0.0596  0.0596  0.0639  0.0812  0.0751  0.0751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102555.11608123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -447.83942810
  PAW double counting   =    110311.02565082  -106503.16441734
  entropy T*S    EENTRO =        -6.13379576
  eigenvalues    EBANDS =     -9551.80696519
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1095.86492983 eV

  energy without entropy =    -1089.73113408  energy(sigma->0) =    -1092.79803195


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




--------------------------------------- Iteration      1(  86)  ---------------------------------------


    POTLOK:  cpu time      0.4286: real time      0.4313
    SETDIJ:  cpu time      0.0943: real time      0.0944
     EDDAV:  cpu time     43.9803: real time     44.0340
       DOS:  cpu time      0.0527: real time      0.0527
    CHARGE:  cpu time      0.3190: real time      0.3208
    MIXING:  cpu time      0.0168: real time      0.0169
    --------------------------------------------
      LOOP:  cpu time     44.8917: real time     44.9500

 eigenvalue-minimisations  :  5904
 total energy-change (2. order) :-0.2244712E-03  (-0.9926277E-04)
 number of electron    1427.9999752 magnetization 
 augmentation part     -184.9491895 magnetization 

 Broyden mixing:
  rms(total) = 0.66255E-01    rms(broyden)= 0.66254E-01
  rms(prec ) = 0.75800E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6522
  8.5682  8.5682  3.0544  1.3710  0.5783  0.5783  0.5663  0.3331  0.3331  0.2232
  0.1751  0.1751  0.1393  0.0742  0.0742  0.0262  0.0410  0.0410  0.1175  0.0908
  0.0908  0.0376  0.0420  0.0762  0.0762  0.0527  0.0671  0.0671  0.0593  0.0593
  0.1115  0.1007  0.1007  0.1020  0.0907  0.0907  0.0912  0.0640  0.0759  0.0759
  0.0818

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102554.71226195
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -447.86135209
  PAW double counting   =    110302.89509612  -106495.02623589
  entropy T*S    EENTRO =        -6.13136979
  eigenvalues    EBANDS =     -9552.19913766
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1095.86515430 eV

  energy without entropy =    -1089.73378451  energy(sigma->0) =    -1092.79946941


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




--------------------------------------- Iteration      1(  87)  ---------------------------------------


    POTLOK:  cpu time      0.4360: real time      0.4390
    SETDIJ:  cpu time      0.0780: real time      0.0781
     EDDAV:  cpu time     43.6516: real time     43.7439
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      0.3046: real time      0.3050
    MIXING:  cpu time      0.0152: real time      0.0152
    --------------------------------------------
      LOOP:  cpu time     44.4940: real time     44.5899

 eigenvalue-minimisations  :  5968
 total energy-change (2. order) : 0.1866714E-03  (-0.6725224E-04)
 number of electron    1427.9999752 magnetization 
 augmentation part     -184.9237307 magnetization 

 Broyden mixing:
  rms(total) = 0.60019E-01    rms(broyden)= 0.60018E-01
  rms(prec ) = 0.68874E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6833
  9.0794  9.0794  2.7806  1.4985  1.4985  0.5697  0.5697  0.3531  0.3531  0.2128
  0.1934  0.1934  0.0738  0.0738  0.1350  0.0262  0.1138  0.1138  0.0405  0.0405
  0.0377  0.0392  0.0769  0.0769  0.0723  0.0723  0.0529  0.0559  0.0597  0.0617
  0.0617  0.0912  0.0912  0.1089  0.1089  0.1071  0.1015  0.0922  0.0922  0.0839
  0.0774  0.0774

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102554.21598781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -447.88096079
  PAW double counting   =    110291.13781019  -106483.21835403
  entropy T*S    EENTRO =        -6.13660855
  eigenvalues    EBANDS =     -9552.72097360
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1095.86496763 eV

  energy without entropy =    -1089.72835908  energy(sigma->0) =    -1092.79666335


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




--------------------------------------- Iteration      1(  88)  ---------------------------------------


    POTLOK:  cpu time      0.3937: real time      0.3963
    SETDIJ:  cpu time      0.0783: real time      0.0784
     EDDAV:  cpu time     40.8976: real time     40.9550
       DOS:  cpu time      0.0193: real time      0.0193
    CHARGE:  cpu time      0.3434: real time      0.3442
    MIXING:  cpu time      0.0155: real time      0.0155
    --------------------------------------------
      LOOP:  cpu time     41.7477: real time     41.8085

 eigenvalue-minimisations  :  5440
 total energy-change (2. order) : 0.2466596E-03  (-0.5956276E-04)
 number of electron    1427.9999752 magnetization 
 augmentation part     -184.9225469 magnetization 

 Broyden mixing:
  rms(total) = 0.42894E-01    rms(broyden)= 0.42892E-01
  rms(prec ) = 0.49477E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7096
  9.5005  9.5005  2.8493  1.8765  1.8765  0.5725  0.5725  0.3442  0.3442  0.2828
  0.1703  0.1703  0.1433  0.1361  0.1361  0.0721  0.0721  0.0262  0.0409  0.0409
  0.1183  0.0375  0.0409  0.1109  0.0767  0.0767  0.0686  0.0686  0.0957  0.0957
  0.1018  0.0976  0.0976  0.0522  0.0616  0.0616  0.0597  0.0597  0.0890  0.0842
  0.0790  0.0790  0.0739

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102554.13762803
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -447.88482240
  PAW double counting   =    110279.82232049  -106471.88434019
  entropy T*S    EENTRO =        -6.13813378
  eigenvalues    EBANDS =     -9552.81222402
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1095.86472097 eV

  energy without entropy =    -1089.72658719  energy(sigma->0) =    -1092.79565408


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




--------------------------------------- Iteration      1(  89)  ---------------------------------------


    POTLOK:  cpu time      0.3825: real time      0.3850
    SETDIJ:  cpu time      0.0924: real time      0.0924
     EDDAV:  cpu time     37.1391: real time     37.1522
       DOS:  cpu time      0.0151: real time      0.0151
    CHARGE:  cpu time      0.3464: real time      0.3464
    MIXING:  cpu time      0.0170: real time      0.0170
    --------------------------------------------
      LOOP:  cpu time     37.9924: real time     38.0081

 eigenvalue-minimisations  :  4688
 total energy-change (2. order) : 0.3765151E-04  (-0.3535952E-04)
 number of electron    1427.9999752 magnetization 
 augmentation part     -184.9096255 magnetization 

 Broyden mixing:
  rms(total) = 0.41545E-01    rms(broyden)= 0.41544E-01
  rms(prec ) = 0.48545E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7597
 10.0482 10.0482  2.8912  2.8912  1.6908  1.0847  0.5588  0.5588  0.3474  0.3474
  0.1673  0.1673  0.1584  0.1584  0.1432  0.1261  0.1261  0.0731  0.0731  0.0246
  0.0337  0.0378  0.0437  0.0437  0.0741  0.0741  0.0696  0.0696  0.1084  0.1040
  0.1040  0.0941  0.0941  0.0893  0.0893  0.0550  0.0550  0.0608  0.0608  0.0656
  0.0782  0.0782  0.0724  0.0873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102554.04673329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -447.89085241
  PAW double counting   =    110270.67110849  -106462.67509100
  entropy T*S    EENTRO =        -6.13982686
  eigenvalues    EBANDS =     -9552.95339520
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1095.86468332 eV

  energy without entropy =    -1089.72485646  energy(sigma->0) =    -1092.79476989


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




--------------------------------------- Iteration      1(  90)  ---------------------------------------


    POTLOK:  cpu time      0.4181: real time      0.4208
    SETDIJ:  cpu time      0.0915: real time      0.0915
     EDDAV:  cpu time     40.5170: real time     40.5469
       DOS:  cpu time      0.0143: real time      0.0143
    CHARGE:  cpu time      0.3426: real time      0.3426
    MIXING:  cpu time      0.0161: real time      0.0161
    --------------------------------------------
      LOOP:  cpu time     41.3996: real time     41.4322

 eigenvalue-minimisations  :  5360
 total energy-change (2. order) : 0.1438013E-03  (-0.4380792E-04)
 number of electron    1427.9999752 magnetization 
 augmentation part     -184.9193806 magnetization 

 Broyden mixing:
  rms(total) = 0.31001E-01    rms(broyden)= 0.31000E-01
  rms(prec ) = 0.35936E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7102
 10.1075 10.1075  2.0529  1.5324  0.7421  0.3885  0.3159  0.2297  0.2297  0.2104
  0.1323  0.1323  0.0294  0.0657  0.0657  0.1273  0.1273  0.1252  0.1252  0.0458
  0.0477  0.0477  0.1057  0.0863  0.0863  0.0651  0.0651  0.0962  0.0962  0.0943
  0.0909  0.0909  0.0539  0.0673  0.0673  0.0604  0.0647  0.0716  0.0813  0.0771

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102554.05514320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -447.88851553
  PAW double counting   =    110263.77860943  -106455.81839601
  entropy T*S    EENTRO =        -6.13627992
  eigenvalues    EBANDS =     -9552.91492125
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1095.86453952 eV

  energy without entropy =    -1089.72825960  energy(sigma->0) =    -1092.79639956


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




--------------------------------------- Iteration      1(  91)  ---------------------------------------


    POTLOK:  cpu time      0.5077: real time      0.5097
    SETDIJ:  cpu time      0.0775: real time      0.0775
     EDDAV:  cpu time     39.5284: real time     39.5683
       DOS:  cpu time      0.0093: real time      0.0093
    CHARGE:  cpu time      0.3571: real time      0.3573
    MIXING:  cpu time      0.0202: real time      0.0202
    --------------------------------------------
      LOOP:  cpu time     40.5003: real time     40.5423

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) :-0.7705095E-04  (-0.4396892E-04)
 number of electron    1427.9999752 magnetization 
 augmentation part     -184.9108478 magnetization 

 Broyden mixing:
  rms(total) = 0.39121E-01    rms(broyden)= 0.39120E-01
  rms(prec ) = 0.46012E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7139
 10.1094 10.1094  2.0517  2.0517  0.8480  0.4001  0.3209  0.3209  0.2414  0.2414
  0.1349  0.1349  0.1312  0.1312  0.1204  0.1204  0.0641  0.0641  0.0284  0.1008
  0.1008  0.0461  0.0461  0.0470  0.1029  0.0938  0.0938  0.0822  0.0822  0.0962
  0.0665  0.0665  0.0529  0.0678  0.0678  0.0856  0.0785  0.0599  0.0646  0.0717
  0.0705

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102553.86449780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -447.88673574
  PAW double counting   =    110260.63035810  -106452.68585571
  entropy T*S    EENTRO =        -6.13431114
  eigenvalues    EBANDS =     -9553.09368125
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1095.86461657 eV

  energy without entropy =    -1089.73030543  energy(sigma->0) =    -1092.79746100


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




--------------------------------------- Iteration      1(  92)  ---------------------------------------


    POTLOK:  cpu time      0.3861: real time      0.3883
    SETDIJ:  cpu time      0.1031: real time      0.1031
     EDDAV:  cpu time     35.5880: real time     35.6004
       DOS:  cpu time      0.0172: real time      0.0172
    CHARGE:  cpu time      0.3088: real time      0.3088
    MIXING:  cpu time      0.0149: real time      0.0149
    --------------------------------------------
      LOOP:  cpu time     36.4181: real time     36.4328

 eigenvalue-minimisations  :  4512
 total energy-change (2. order) : 0.1757754E-03  (-0.4244550E-04)
 number of electron    1427.9999752 magnetization 
 augmentation part     -184.9060849 magnetization 

 Broyden mixing:
  rms(total) = 0.22599E-01    rms(broyden)= 0.22597E-01
  rms(prec ) = 0.26087E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7285
 10.1541 10.1541  2.0619  2.0619  1.4435  0.8260  0.4033  0.2632  0.2632  0.2718
  0.1534  0.1534  0.1267  0.1249  0.1249  0.1053  0.1053  0.0283  0.0675  0.0675
  0.1136  0.1029  0.0951  0.0951  0.0961  0.0961  0.0449  0.0449  0.0501  0.0501
  0.0837  0.0837  0.0663  0.0663  0.0668  0.0668  0.0607  0.0635  0.0635  0.0692
  0.0800  0.0780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102553.91791623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -447.89051444
  PAW double counting   =    110259.25223736  -106451.27585767
  entropy T*S    EENTRO =        -6.13845764
  eigenvalues    EBANDS =     -9553.06403914
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1095.86444079 eV

  energy without entropy =    -1089.72598316  energy(sigma->0) =    -1092.79521198


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




--------------------------------------- Iteration      1(  93)  ---------------------------------------


    POTLOK:  cpu time      0.4379: real time      0.4404
    SETDIJ:  cpu time      0.0911: real time      0.0911
     EDDAV:  cpu time     30.4586: real time     30.4925
       DOS:  cpu time      0.0135: real time      0.0135
    CHARGE:  cpu time      0.3051: real time      0.3052
    MIXING:  cpu time      0.0162: real time      0.0162
    --------------------------------------------
      LOOP:  cpu time     31.3225: real time     31.3588

 eigenvalue-minimisations  :  3552
 total energy-change (2. order) : 0.2856017E-04  (-0.6306416E-05)
 number of electron    1427.9999752 magnetization 
 augmentation part     -184.9139466 magnetization 

 Broyden mixing:
  rms(total) = 0.15837E-01    rms(broyden)= 0.15836E-01
  rms(prec ) = 0.18097E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7557
 10.1491 10.1491  2.5981  2.5981  1.6803  0.8546  0.8546  0.2715  0.2715  0.2510
  0.1551  0.1551  0.1263  0.1263  0.1335  0.0313  0.1196  0.1154  0.1154  0.0695
  0.0695  0.0444  0.0444  0.0487  0.0487  0.1028  0.0960  0.0960  0.0962  0.0962
  0.0910  0.0652  0.0652  0.0757  0.0757  0.0697  0.0697  0.0616  0.0634  0.0634
  0.0813  0.0733  0.0733

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102554.11820220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -447.88367910
  PAW double counting   =    110260.06751159  -106452.08691400
  entropy T*S    EENTRO =        -6.13647985
  eigenvalues    EBANDS =     -9552.87675564
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1095.86441223 eV

  energy without entropy =    -1089.72793238  energy(sigma->0) =    -1092.79617231


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




--------------------------------------- Iteration      1(  94)  ---------------------------------------


    POTLOK:  cpu time      0.4139: real time      0.4152
    SETDIJ:  cpu time      0.0921: real time      0.0921
     EDDAV:  cpu time     26.4098: real time     26.4133
       DOS:  cpu time      0.0148: real time      0.0148
    --------------------------------------------
      LOOP:  cpu time     26.9306: real time     26.9354

 eigenvalue-minimisations  :  2896
 total energy-change (2. order) :-0.2338711E-05  (-0.5392790E-05)
 number of electron    1427.9999752 magnetization 
 augmentation part     -184.9139466 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1516.44633943
  Ewald energy   TEWEN  =     25793.67603591
  -Hartree energ DENC   =   -102554.21775398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -447.87794160
  PAW double counting   =    110260.44576004  -106452.48087658
  entropy T*S    EENTRO =        -6.13581527
  eigenvalues    EBANDS =     -9552.76789415
  atomic energy  EATOM  =     80347.04773163
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1095.86441457 eV

  energy without entropy =    -1089.72859930  energy(sigma->0) =    -1092.79650694


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




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698  1.1712  0.9698
  (the norm of the test charge is              1.0000)
       1 -82.0782       2 -82.0635       3 -82.0361       4 -82.0743       5 -82.0720
       6 -82.0304       7 -82.0158       8 -82.0605       9 -82.0552      10 -82.0198
      11 -81.9970      12 -82.0376      13 -82.0750      14 -82.0575      15 -82.0262
      16 -82.0828      17 -82.1075      18 -82.0323      19 -82.0127      20 -82.0203
      21 -82.0283      22 -82.0299      23 -82.0555      24 -82.0400      25 -82.0871
      26 -82.0994      27 -82.0496      28 -82.0682      29 -82.0620      30 -82.0205
      31 -82.0198      32 -82.0529      33 -82.0453      34 -82.0130      35 -81.9996
      36 -82.0483      37 -88.3938      38 -88.5969      39 -89.7595      40 -88.5457
      41 -88.6230      42 -89.8858      43 -88.5753      44 -88.7111      45 -89.5611
      46 -88.4346      47 -88.5745      48 -89.6239      49 -89.0765      50 -88.9768
      51 -89.6270      52 -89.1136      53 -89.0392      54 -88.8348      55 -88.4195
      56 -88.7924      57 -89.7021      58 -88.5784      59 -88.5142      60 -89.7864
      61 -88.5532      62 -89.4823      63 -89.5000      64 -88.3586      65 -88.5632
      66 -89.6099      67 -89.1472      68 -88.9384      69 -88.6949      70 -89.1332
      71 -89.0907      72 -89.4764      73 -88.4210      74 -88.5294      75 -89.8290
      76 -88.5664      77 -88.5589      78 -89.8516      79 -88.5241      80 -88.6210
      81 -89.6405      82 -88.4417      83 -88.5862      84 -89.5098      85 -88.9890
      86 -88.9852      87 -88.6396      88 -89.1394      89 -89.0331      90 -88.7153
      91 -91.8476      92 -91.3493      93 -91.8428      94 -91.8889      95 -91.3440
      96 -91.5856      97 -91.2917      98 -91.6199      99 -91.5976     100 -91.9237
     101 -91.3398     102 -90.7818     103 -91.7939     104 -91.3524     105 -91.7883
     106 -91.6975     107 -91.3509     108 -91.4727     109 -91.4283     110 -91.6180
     111 -91.4423     112 -91.8604     113 -91.3901     114 -91.5514     115 -91.8161
     116 -91.3588     117 -91.8111     118 -91.8675     119 -91.3473     120 -91.6765
     121 -91.3746     122 -91.6198     123 -91.4748     124 -91.8075     125 -91.3650
     126 -91.6487     127 -91.9506     128 -91.3314     129 -90.8066     130 -92.1248
     131 -91.3708     132 -91.6903     133 -91.3433     134 -91.6113     135 -91.4571
     136 -91.7414     137 -91.5292     138 -91.6448     139 -88.9372     140 -89.9023
     141 -89.5154     142 -89.0100     143 -89.5605     144 -89.5747     145 -89.3952
     146 -89.6796     147 -90.1381     148 -89.2147     149 -89.5177     150 -89.0720
     151 -89.2406     152 -89.3907     153 -90.0366     154 -89.5957     155 -89.7348
     156 -90.0363     157 -89.0227     158 -90.0309     159 -89.5065     160 -89.6106
     161 -89.5565     162 -89.3174     163 -89.6690     164 -89.5767     165 -89.4642
     166 -89.7067     167 -89.5032     168 -89.8157     169 -89.3197     170 -89.4953
     171 -89.9432     172 -89.5668     173 -89.4570     174 -90.1084     175 -89.0557
     176 -89.9780     177 -89.4995     178 -89.2323     179 -89.5730     180 -89.6752
     181 -89.5369     182 -89.7346     183 -89.5590     184 -89.5102     185 -89.4997
     186 -90.1142     187 -89.3038     188 -89.4862     189 -90.0308     190 -89.5839
     191 -90.0625     192 -90.1903     193 -88.8996     194 -89.9543     195 -89.5089
     196 -89.6065     197 -89.5562     198 -89.1580     199 -89.6197     200 -90.2344
     201 -89.6438     202 -89.3946     203 -89.5315     204 -90.0529     205 -89.3805
     206 -89.5995     207 -90.0867     208 -89.5823     209 -89.9372     210 -90.0545
 
 
 
 E-fermi :   2.3256     XC(G=0):  -6.6922     alpha+bet : -7.2811

 Fermi energy:         2.3256318553

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.9624      2.00000
      2     -32.9517      2.00000
      3     -32.9363      2.00000
      4     -32.9313      2.00000
      5     -32.9234      2.00000
      6     -32.9107      2.00000
      7     -32.8419      2.00000
      8     -32.8085      2.00000
      9     -32.8017      2.00000
     10     -32.7874      2.00000
     11     -32.7690      2.00000
     12     -32.7660      2.00000
     13     -32.7653      2.00000
     14     -32.7559      2.00000
     15     -32.6864      2.00000
     16     -32.6774      2.00000
     17     -32.6607      2.00000
     18     -32.5968      2.00000
     19     -32.5919      2.00000
     20     -32.5796      2.00000
     21     -32.5489      2.00000
     22     -32.5320      2.00000
     23     -32.4982      2.00000
     24     -32.4876      2.00000
     25     -32.4373      2.00000
     26     -32.4208      2.00000
     27     -32.4158      2.00000
     28     -32.3835      2.00000
     29     -32.3795      2.00000
     30     -32.3206      2.00000
     31     -32.2618      2.00000
     32     -32.2438      2.00000
     33     -32.2314      2.00000
     34     -32.2149      2.00000
     35     -32.2027      2.00000
     36     -32.1560      2.00000
     37     -16.2859      2.00000
     38     -16.2599      2.00000
     39     -16.2340      2.00000
     40     -16.2228      2.00000
     41     -16.2097      2.00000
     42     -16.1931      2.00000
     43     -16.1430      2.00000
     44     -16.1284      2.00000
     45     -16.1015      2.00000
     46     -16.0727      2.00000
     47     -16.0660      2.00000
     48     -16.0385      2.00000
     49     -15.9845      2.00000
     50     -15.9732      2.00000
     51     -15.9719      2.00000
     52     -15.9456      2.00000
     53     -15.9406      2.00000
     54     -15.9334      2.00000
     55     -15.9313      2.00000
     56     -15.9197      2.00000
     57     -15.8680      2.00000
     58     -15.8615      2.00000
     59     -15.8405      2.00000
     60     -15.8378      2.00000
     61     -15.8289      2.00000
     62     -15.7947      2.00000
     63     -15.7831      2.00000
     64     -15.7768      2.00000
     65     -15.7729      2.00000
     66     -15.7547      2.00000
     67     -15.7496      2.00000
     68     -15.7425      2.00000
     69     -15.7372      2.00000
     70     -15.7203      2.00000
     71     -15.7163      2.00000
     72     -15.7009      2.00000
     73     -15.6958      2.00000
     74     -15.6949      2.00000
     75     -15.6943      2.00000
     76     -15.6817      2.00000
     77     -15.6742      2.00000
     78     -15.6623      2.00000
     79     -15.6490      2.00000
     80     -15.6418      2.00000
     81     -15.6302      2.00000
     82     -15.6246      2.00000
     83     -15.6179      2.00000
     84     -15.6164      2.00000
     85     -15.5982      2.00000
     86     -15.5903      2.00000
     87     -15.5889      2.00000
     88     -15.5833      2.00000
     89     -15.5721      2.00000
     90     -15.5696      2.00000
     91     -15.5587      2.00000
     92     -15.5521      2.00000
     93     -15.5381      2.00000
     94     -15.5362      2.00000
     95     -15.5209      2.00000
     96     -15.5099      2.00000
     97     -15.4988      2.00000
     98     -15.4883      2.00000
     99     -15.4800      2.00000
    100     -15.4784      2.00000
    101     -15.4648      2.00000
    102     -15.4515      2.00000
    103     -15.4430      2.00000
    104     -15.4379      2.00000
    105     -15.4260      2.00000
    106     -15.4196      2.00000
    107     -15.4149      2.00000
    108     -15.4091      2.00000
    109     -15.4068      2.00000
    110     -15.4005      2.00000
    111     -15.3965      2.00000
    112     -15.3895      2.00000
    113     -15.3657      2.00000
    114     -15.3587      2.00000
    115     -15.3486      2.00000
    116     -15.3393      2.00000
    117     -15.3359      2.00000
    118     -15.3234      2.00000
    119     -15.3046      2.00000
    120     -15.3036      2.00000
    121     -15.2978      2.00000
    122     -15.2791      2.00000
    123     -15.2751      2.00000
    124     -15.2661      2.00000
    125     -15.2524      2.00000
    126     -15.2431      2.00000
    127     -15.2394      2.00000
    128     -15.2296      2.00000
    129     -15.1812      2.00000
    130     -15.1634      2.00000
    131     -15.1524      2.00000
    132     -15.1307      2.00000
    133     -15.0793      2.00000
    134     -15.0719      2.00000
    135     -15.0593      2.00000
    136     -15.0489      2.00000
    137     -15.0305      2.00000
    138     -15.0096      2.00000
    139     -15.0019      2.00000
    140     -14.9988      2.00000
    141     -14.9877      2.00000
    142     -14.9497      2.00000
    143     -14.9305      2.00000
    144     -14.8975      2.00000
    145     -12.8372      2.00000
    146     -12.6421      2.00000
    147     -12.5544      2.00000
    148     -12.5066      2.00000
    149     -12.4156      2.00000
    150     -12.3838      2.00000
    151     -12.3209      2.00000
    152     -12.1276      2.00000
    153     -12.1066      2.00000
    154     -12.0733      2.00000
    155     -12.0388      2.00000
    156     -11.9935      2.00000
    157     -11.9038      2.00000
    158     -11.8884      2.00000
    159     -11.8672      2.00000
    160     -11.7380      2.00000
    161     -11.7295      2.00000
    162     -11.6428      2.00000
    163     -11.6118      2.00000
    164     -11.5613      2.00000
    165     -11.5455      2.00000
    166     -11.5297      2.00000
    167     -11.4301      2.00000
    168     -11.4129      2.00000
    169     -11.3919      2.00000
    170     -11.3345      2.00000
    171     -11.3182      2.00000
    172     -11.2840      2.00000
    173     -11.2578      2.00000
    174     -11.2289      2.00000
    175     -11.1790      2.00000
    176     -11.1567      2.00000
    177     -11.0765      2.00000
    178     -11.0645      2.00000
    179     -11.0561      2.00000
    180     -11.0126      2.00000
    181     -10.9794      2.00000
    182     -10.9677      2.00000
    183     -10.9343      2.00000
    184     -10.9039      2.00000
    185     -10.8900      2.00000
    186     -10.8673      2.00000
    187     -10.8500      2.00000
    188     -10.8328      2.00000
    189     -10.8094      2.00000
    190     -10.7614      2.00000
    191     -10.7404      2.00000
    192     -10.7185      2.00000
    193     -10.6948      2.00000
    194     -10.6837      2.00000
    195     -10.6777      2.00000
    196     -10.6719      2.00000
    197     -10.6571      2.00000
    198     -10.6458      2.00000
    199     -10.6115      2.00000
    200     -10.6080      2.00000
    201     -10.5939      2.00000
    202     -10.5641      2.00000
    203     -10.5591      2.00000
    204     -10.5526      2.00000
    205     -10.5355      2.00000
    206     -10.5280      2.00000
    207     -10.5093      2.00000
    208     -10.5040      2.00000
    209     -10.4679      2.00000
    210     -10.4531      2.00000
    211     -10.4132      2.00000
    212     -10.4006      2.00000
    213     -10.3935      2.00000
    214     -10.3827      2.00000
    215     -10.3783      2.00000
    216     -10.3672      2.00000
    217     -10.3550      2.00000
    218     -10.3006      2.00000
    219     -10.2855      2.00000
    220     -10.2844      2.00000
    221     -10.2678      2.00000
    222     -10.2395      2.00000
    223     -10.2199      2.00000
    224     -10.2156      2.00000
    225     -10.1824      2.00000
    226     -10.1771      2.00000
    227     -10.0660      2.00000
    228     -10.0428      2.00000
    229     -10.0370      2.00000
    230      -9.9607      2.00000
    231      -9.9135      2.00000
    232      -9.9081      2.00000
    233      -9.8490      2.00000
    234      -9.8134      2.00000
    235      -9.7825      2.00000
    236      -9.7739      2.00000
    237      -9.7495      2.00000
    238      -9.7362      2.00000
    239      -9.7189      2.00000
    240      -9.6875      2.00000
    241      -9.6867      2.00000
    242      -9.6769      2.00000
    243      -9.6591      2.00000
    244      -9.6429      2.00000
    245      -9.5649      2.00000
    246      -9.5191      2.00000
    247      -9.5019      2.00000
    248      -9.4842      2.00000
    249      -9.4325      2.00000
    250      -9.3704      2.00000
    251      -9.3482      2.00000
    252      -9.3317      2.00000
    253      -9.3127      2.00000
    254      -9.2469      2.00000
    255      -9.2116      2.00000
    256      -9.1914      2.00000
    257      -9.1602      2.00000
    258      -9.1514      2.00000
    259      -9.1363      2.00000
    260      -9.1105      2.00000
    261      -9.1016      2.00000
    262      -9.0890      2.00000
    263      -9.0672      2.00000
    264      -9.0140      2.00000
    265      -9.0046      2.00000
    266      -8.9762      2.00000
    267      -8.9409      2.00000
    268      -8.8721      2.00000
    269      -8.8574      2.00000
    270      -8.8204      2.00000
    271      -7.8390      2.00000
    272      -7.7856      2.00000
    273      -7.7671      2.00000
    274      -7.7195      2.00000
    275      -7.6923      2.00000
    276      -7.6873      2.00000
    277      -7.5807      2.00000
    278      -7.5489      2.00000
    279      -7.4707      2.00000
    280      -7.4501      2.00000
    281      -7.3937      2.00000
    282      -7.3703      2.00000
    283      -7.3436      2.00000
    284      -7.3074      2.00000
    285      -7.2892      2.00000
    286      -7.2680      2.00000
    287      -7.2421      2.00000
    288      -7.2060      2.00000
    289      -7.1944      2.00000
    290      -7.1723      2.00000
    291      -7.1391      2.00000
    292      -7.1212      2.00000
    293      -7.0124      2.00000
    294      -6.9795      2.00000
    295      -6.9458      2.00000
    296      -6.8989      2.00000
    297      -6.8351      2.00000
    298      -6.7528      2.00000
    299      -6.6408      2.00000
    300      -6.6266      2.00000
    301      -6.6167      2.00000
    302      -6.5568      2.00000
    303      -6.4683      2.00000
    304      -6.3994      2.00000
    305      -6.3875      2.00000
    306      -6.3406      2.00000
    307      -6.3187      2.00000
    308      -6.2586      2.00000
    309      -6.0920      2.00000
    310      -6.0633      2.00000
    311      -5.9977      2.00000
    312      -5.9631      2.00000
    313      -5.8936      2.00000
    314      -5.8825      2.00000
    315      -5.8729      2.00000
    316      -5.4702      2.00000
    317      -5.4282      2.00000
    318      -4.8987      2.00000
    319      -3.9707      2.00000
    320      -3.8739      2.00000
    321      -3.7648      2.00000
    322      -3.7568      2.00000
    323      -3.6258      2.00000
    324      -3.5605      2.00000
    325      -3.4485      2.00000
    326      -3.4391      2.00000
    327      -3.4190      2.00000
    328      -3.3853      2.00000
    329      -3.3066      2.00000
    330      -3.3044      2.00000
    331      -3.2685      2.00000
    332      -3.2497      2.00000
    333      -3.2106      2.00000
    334      -3.1754      2.00000
    335      -3.1552      2.00000
    336      -3.1255      2.00000
    337      -3.0595      2.00000
    338      -3.0334      2.00000
    339      -2.9939      2.00000
    340      -2.9623      2.00000
    341      -2.9077      2.00000
    342      -2.8853      2.00000
    343      -2.8573      2.00000
    344      -2.8467      2.00000
    345      -2.8389      2.00000
    346      -2.8208      2.00000
    347      -2.7952      2.00000
    348      -2.7706      2.00000
    349      -2.7330      2.00000
    350      -2.7264      2.00000
    351      -2.7008      2.00000
    352      -2.6817      2.00000
    353      -2.6734      2.00000
    354      -2.6685      2.00000
    355      -2.6312      2.00000
    356      -2.6204      2.00000
    357      -2.6025      2.00000
    358      -2.5875      2.00000
    359      -2.5658      2.00000
    360      -2.5647      2.00000
    361      -2.5539      2.00000
    362      -2.5120      2.00000
    363      -2.4975      2.00000
    364      -2.4644      2.00000
    365      -2.4612      2.00000
    366      -2.4441      2.00000
    367      -2.4107      2.00000
    368      -2.4046      2.00000
    369      -2.3871      2.00000
    370      -2.3672      2.00000
    371      -2.3546      2.00000
    372      -2.3306      2.00000
    373      -2.3170      2.00000
    374      -2.3091      2.00000
    375      -2.2849      2.00000
    376      -2.2618      2.00000
    377      -2.2469      2.00000
    378      -2.2358      2.00000
    379      -2.2195      2.00000
    380      -2.2007      2.00000
    381      -2.1944      2.00000
    382      -2.1665      2.00000
    383      -2.1608      2.00000
    384      -2.1458      2.00000
    385      -2.1281      2.00000
    386      -2.1127      2.00000
    387      -2.1116      2.00000
    388      -2.0758      2.00000
    389      -2.0663      2.00000
    390      -2.0501      2.00000
    391      -2.0435      2.00000
    392      -2.0345      2.00000
    393      -2.0243      2.00000
    394      -2.0083      2.00000
    395      -2.0038      2.00000
    396      -1.9911      2.00000
    397      -1.9813      2.00000
    398      -1.9674      2.00000
    399      -1.9567      2.00000
    400      -1.9354      2.00000
    401      -1.9328      2.00000
    402      -1.9156      2.00000
    403      -1.8901      2.00000
    404      -1.8744      2.00000
    405      -1.8570      2.00000
    406      -1.8542      2.00000
    407      -1.8381      2.00000
    408      -1.8279      2.00000
    409      -1.8224      2.00000
    410      -1.8153      2.00000
    411      -1.8032      2.00000
    412      -1.7896      2.00000
    413      -1.7766      2.00000
    414      -1.7707      2.00000
    415      -1.7629      2.00000
    416      -1.7481      2.00000
    417      -1.7339      2.00000
    418      -1.7316      2.00000
    419      -1.7176      2.00000
    420      -1.7108      2.00000
    421      -1.7043      2.00000
    422      -1.6872      2.00000
    423      -1.6738      2.00000
    424      -1.6641      2.00000
    425      -1.6509      2.00000
    426      -1.6486      2.00000
    427      -1.6454      2.00000
    428      -1.6257      2.00000
    429      -1.6132      2.00000
    430      -1.6036      2.00000
    431      -1.5887      2.00000
    432      -1.5751      2.00000
    433      -1.5535      2.00000
    434      -1.5428      2.00000
    435      -1.5284      2.00000
    436      -1.5263      2.00000
    437      -1.5211      2.00000
    438      -1.5038      2.00000
    439      -1.4974      2.00000
    440      -1.4727      2.00000
    441      -1.4658      2.00000
    442      -1.4491      2.00000
    443      -1.4446      2.00000
    444      -1.4073      2.00000
    445      -1.3976      2.00000
    446      -1.3911      2.00000
    447      -1.3677      2.00000
    448      -1.3650      2.00000
    449      -1.3570      2.00000
    450      -1.3372      2.00000
    451      -1.3232      2.00000
    452      -1.3087      2.00000
    453      -1.2993      2.00000
    454      -1.2901      2.00000
    455      -1.2732      2.00000
    456      -1.2675      2.00000
    457      -1.2564      2.00000
    458      -1.2494      2.00000
    459      -1.2365      2.00000
    460      -1.2341      2.00000
    461      -1.2197      2.00000
    462      -1.2127      2.00000
    463      -1.2119      2.00000
    464      -1.1994      2.00000
    465      -1.1758      2.00000
    466      -1.1673      2.00000
    467      -1.1502      2.00000
    468      -1.1456      2.00000
    469      -1.1410      2.00000
    470      -1.1284      2.00000
    471      -1.1281      2.00000
    472      -1.1103      2.00000
    473      -1.1019      2.00000
    474      -1.0798      2.00000
    475      -1.0676      2.00000
    476      -1.0579      2.00000
    477      -1.0457      2.00000
    478      -1.0347      2.00000
    479      -1.0275      2.00000
    480      -1.0013      2.00000
    481      -0.9910      2.00000
    482      -0.9836      2.00000
    483      -0.9634      2.00000
    484      -0.9593      2.00000
    485      -0.9388      2.00000
    486      -0.9295      2.00000
    487      -0.9240      2.00000
    488      -0.9036      2.00000
    489      -0.8975      2.00000
    490      -0.8791      2.00000
    491      -0.8742      2.00000
    492      -0.8701      2.00000
    493      -0.8551      2.00000
    494      -0.8508      2.00000
    495      -0.8432      2.00000
    496      -0.8394      2.00000
    497      -0.8390      2.00000
    498      -0.8188      2.00000
    499      -0.8086      2.00000
    500      -0.7964      2.00000
    501      -0.7825      2.00000
    502      -0.7739      2.00000
    503      -0.7701      2.00000
    504      -0.7596      2.00000
    505      -0.7502      2.00000
    506      -0.7401      2.00000
    507      -0.7298      2.00000
    508      -0.7211      2.00000
    509      -0.7148      2.00000
    510      -0.7127      2.00000
    511      -0.7058      2.00000
    512      -0.6881      2.00000
    513      -0.6828      2.00000
    514      -0.6683      2.00000
    515      -0.6566      2.00000
    516      -0.6428      2.00000
    517      -0.6318      2.00000
    518      -0.6215      2.00000
    519      -0.6119      2.00000
    520      -0.5909      2.00000
    521      -0.5823      2.00000
    522      -0.5738      2.00000
    523      -0.5664      2.00000
    524      -0.5578      2.00000
    525      -0.5467      2.00000
    526      -0.5384      2.00000
    527      -0.5269      2.00000
    528      -0.5215      2.00000
    529      -0.5156      2.00000
    530      -0.5082      2.00000
    531      -0.5014      2.00000
    532      -0.4851      2.00000
    533      -0.4728      2.00000
    534      -0.4645      2.00000
    535      -0.4604      2.00000
    536      -0.4473      2.00000
    537      -0.4313      2.00000
    538      -0.4286      2.00000
    539      -0.4080      2.00000
    540      -0.3999      2.00000
    541      -0.3939      2.00000
    542      -0.3775      2.00000
    543      -0.3746      2.00000
    544      -0.3705      2.00000
    545      -0.3568      2.00000
    546      -0.3417      2.00000
    547      -0.3357      2.00000
    548      -0.3280      2.00000
    549      -0.3164      2.00000
    550      -0.3061      2.00000
    551      -0.2935      2.00000
    552      -0.2869      2.00000
    553      -0.2776      2.00000
    554      -0.2661      2.00000
    555      -0.2570      2.00000
    556      -0.2419      2.00000
    557      -0.2346      2.00000
    558      -0.2231      2.00000
    559      -0.2116      2.00000
    560      -0.1966      2.00000
    561      -0.1900      2.00000
    562      -0.1827      2.00000
    563      -0.1775      2.00000
    564      -0.1711      2.00000
    565      -0.1426      2.00000
    566      -0.1357      2.00000
    567      -0.1215      2.00000
    568      -0.1112      2.00000
    569      -0.1009      2.00000
    570      -0.0971      2.00000
    571      -0.0720      2.00000
    572      -0.0700      2.00000
    573      -0.0537      2.00000
    574      -0.0530      2.00000
    575      -0.0370      2.00000
    576      -0.0277      2.00000
    577      -0.0249      2.00000
    578       0.0005      2.00000
    579       0.0023      2.00000
    580       0.0127      2.00000
    581       0.0282      2.00000
    582       0.0301      2.00000
    583       0.0438      2.00000
    584       0.0530      2.00000
    585       0.0600      2.00000
    586       0.0661      2.00000
    587       0.0703      2.00000
    588       0.0750      2.00000
    589       0.0846      2.00000
    590       0.1015      2.00000
    591       0.1133      2.00000
    592       0.1212      2.00000
    593       0.1247      2.00000
    594       0.1332      2.00000
    595       0.1379      2.00000
    596       0.1482      2.00000
    597       0.1530      2.00000
    598       0.1559      2.00000
    599       0.1680      2.00000
    600       0.1730      2.00000
    601       0.1834      2.00000
    602       0.1897      2.00000
    603       0.2056      2.00000
    604       0.2192      2.00000
    605       0.2340      2.00000
    606       0.2361      2.00000
    607       0.2428      2.00000
    608       0.2442      2.00000
    609       0.2514      2.00000
    610       0.2578      2.00000
    611       0.2747      2.00000
    612       0.2820      2.00000
    613       0.2894      2.00000
    614       0.2998      2.00000
    615       0.3096      2.00000
    616       0.3219      2.00000
    617       0.3324      2.00000
    618       0.3422      2.00000
    619       0.3486      2.00000
    620       0.3678      2.00000
    621       0.3693      2.00000
    622       0.3752      2.00000
    623       0.3813      2.00000
    624       0.3961      2.00000
    625       0.4018      2.00000
    626       0.4181      2.00000
    627       0.4210      2.00000
    628       0.4362      2.00000
    629       0.4502      2.00000
    630       0.4522      2.00000
    631       0.4686      2.00000
    632       0.4823      2.00000
    633       0.4902      2.00000
    634       0.5032      2.00000
    635       0.5149      2.00000
    636       0.5189      2.00000
    637       0.5327      2.00000
    638       0.5533      2.00000
    639       0.5721      2.00000
    640       0.5742      2.00000
    641       0.5851      2.00000
    642       0.5913      2.00000
    643       0.6064      2.00000
    644       0.6137      2.00000
    645       0.6189      2.00000
    646       0.6428      2.00000
    647       0.6452      2.00000
    648       0.6679      2.00000
    649       0.6850      2.00000
    650       0.6944      2.00000
    651       0.7065      2.00000
    652       0.7239      2.00000
    653       0.7371      2.00000
    654       0.7493      2.00000
    655       0.7561      2.00000
    656       0.7731      2.00000
    657       0.7893      2.00000
    658       0.8113      2.00000
    659       0.8130      2.00000
    660       0.8251      2.00000
    661       0.8315      2.00000
    662       0.8473      2.00000
    663       0.8579      2.00000
    664       0.8649      2.00000
    665       0.8713      2.00000
    666       0.8862      2.00000
    667       0.9037      2.00000
    668       0.9256      2.00000
    669       0.9334      2.00000
    670       0.9527      2.00000
    671       0.9699      2.00000
    672       0.9731      2.00000
    673       0.9878      2.00000
    674       0.9967      2.00000
    675       1.0002      2.00000
    676       1.0245      2.00000
    677       1.0353      2.00000
    678       1.0407      2.00000
    679       1.0742      2.00000
    680       1.0770      2.00000
    681       1.1026      2.00000
    682       1.1278      2.00000
    683       1.1309      2.00000
    684       1.1704      2.00000
    685       1.1802      2.00000
    686       1.1845      2.00000
    687       1.2144      2.00000
    688       1.2282      2.00000
    689       1.2359      2.00000
    690       1.2968      2.00000
    691       1.3272      2.00000
    692       1.3551      2.00000
    693       1.3746      2.00000
    694       1.4132      2.00000
    695       1.4279      2.00000
    696       1.5291      2.00000
    697       1.6165      2.00000
    698       1.6406      2.00000
    699       2.0960      1.89564
    700       2.2132      1.57332
    701       2.2360      1.47374
    702       2.2441      1.43556
    703       2.3066      1.10699
    704       2.3234      1.01261
    705       2.3396      0.92144
    706       2.3680      0.76468
    707       2.3709      0.74914
    708       2.3803      0.69928
    709       2.4062      0.56894
    710       2.4113      0.54469
    711       2.4143      0.53053
    712       2.4200      0.50462
    713       2.4294      0.46306
    714       2.4326      0.44933
    715       2.4409      0.41497
    716       2.4415      0.41247
    717       2.4436      0.40405
    718       2.4489      0.38340
    719       2.4521      0.37118
    720       2.4536      0.36568
    721       2.4597      0.34325
    722       2.4635      0.32958
    723       2.4639      0.32824
    724       2.4718      0.30143
    725       2.4750      0.29077
    726       2.4756      0.28908
    727       2.4792      0.27758
    728       2.4812      0.27133
    729       2.4823      0.26780
    730       2.4837      0.26378
    731       2.4878      0.25164
    732       2.4888      0.24873
    733       2.4897      0.24592
    734       2.4907      0.24305
    735       2.4943      0.23305
    736       2.4970      0.22553
    737       2.4973      0.22468
    738       2.5007      0.21580
    739       2.5024      0.21134
    740       2.5050      0.20456
    741       2.5077      0.19804
    742       2.5078      0.19760
    743       2.5105      0.19121
    744       2.5122      0.18704
    745       2.5128      0.18561
    746       2.5153      0.17977
    747       2.5180      0.17379
    748       2.5189      0.17175
    749       2.5199      0.16949
    750       2.5218      0.16533
    751       2.5222      0.16453
    752       2.5250      0.15868
    753       2.5259      0.15672
    754       2.5265      0.15559
    755       2.5297      0.14910
    756       2.5306      0.14729
    757       2.5321      0.14435
    758       2.5341      0.14041
    759       2.5350      0.13880
    760       2.5359      0.13699
    761       2.5384      0.13246
    762       2.5394      0.13065
    763       2.5400      0.12959
    764       2.5434      0.12366
    765       2.5436      0.12327
    766       2.5455      0.12005
    767       2.5475      0.11666
    768       2.5488      0.11454
    769       2.5499      0.11285
    770       2.5513      0.11053
    771       2.5519      0.10968
    772       2.5533      0.10737
    773       2.5544      0.10572
    774       2.5565      0.10259
    775       2.5573      0.10139
    776       2.5583      0.09991
    777       2.5604      0.09688
    778       2.5615      0.09530
    779       2.5624      0.09412
    780       2.5629      0.09344
    781       2.5636      0.09250
    782       2.5651      0.09042
    783       2.5675      0.08728
    784       2.5682      0.08634
    785       2.5696      0.08449
    786       2.5701      0.08389
    787       2.5709      0.08290
    788       2.5725      0.08092
    789       2.5741      0.07888
    790       2.5752      0.07767
    791       2.5763      0.07628
    792       2.5772      0.07528
    793       2.5788      0.07340
    794       2.5798      0.07232
    795       2.5813      0.07059
    796       2.5823      0.06949
    797       2.5837      0.06803
    798       2.5848      0.06688
    799       2.5862      0.06541
    800       2.5870      0.06461
    801       2.5878      0.06374
    802       2.5885      0.06306
    803       2.5893      0.06228
    804       2.5915      0.06013
    805       2.5918      0.05987
    806       2.5938      0.05793
    807       2.5946      0.05718
    808       2.5954      0.05647
    809       2.5971      0.05490
    810       2.5979      0.05421
    811       2.5989      0.05336
    812       2.6006      0.05189
    813       2.6010      0.05150
    814       2.6022      0.05054
    815       2.6031      0.04976
    816       2.6044      0.04871
    817       2.6050      0.04826
    818       2.6066      0.04696
    819       2.6070      0.04662
    820       2.6094      0.04477
    821       2.6104      0.04406
    822       2.6114      0.04334
    823       2.6124      0.04259
    824       2.6130      0.04213
    825       2.6154      0.04044
    826       2.6161      0.03999
    827       2.6171      0.03934
    828       2.6179      0.03875
    829       2.6183      0.03852
    830       2.6199      0.03745
    831       2.6208      0.03690
    832       2.6231      0.03544
    833       2.6235      0.03521
    834       2.6250      0.03424
    835       2.6257      0.03386
    836       2.6276      0.03273
    837       2.6284      0.03229
    838       2.6285      0.03222
    839       2.6309      0.03089
    840       2.6319      0.03032
    841       2.6328      0.02986
    842       2.6338      0.02935
    843       2.6342      0.02911
    844       2.6356      0.02840
    845       2.6368      0.02778
    846       2.6378      0.02728
    847       2.6396      0.02640
    848       2.6417      0.02540
    849       2.6429      0.02488
    850       2.6439      0.02442
    851       2.6453      0.02378
    852       2.6471      0.02302
    853       2.6489      0.02227
    854       2.6505      0.02161
    855       2.6519      0.02104
    856       2.6538      0.02030
    857       2.6546      0.02000
    858       2.6559      0.01954
    859       2.6573      0.01901
    860       2.6588      0.01849
    861       2.6617      0.01749
    862       2.6627      0.01714
    863       2.6643      0.01664
    864       2.6662      0.01605
    865       2.6666      0.01592
    866       2.6692      0.01512
    867       2.6707      0.01470
    868       2.6722      0.01425
    869       2.6750      0.01349
    870       2.6756      0.01334
    871       2.6797      0.01229
    872       2.6804      0.01213
    873       2.6824      0.01164
    874       2.6842      0.01123
    875       2.6864      0.01074
    876       2.6887      0.01026
    877       2.6889      0.01022
    878       2.6942      0.00916
    879       2.6963      0.00876
    880       2.6966      0.00871
    881       2.6988      0.00833
    882       2.7004      0.00805
    883       2.7021      0.00777
    884       2.7050      0.00731
    885       2.7061      0.00714
    886       2.7116      0.00635
    887       2.7145      0.00597
    888       2.7158      0.00580
    889       2.7172      0.00563
    890       2.7216      0.00511
    891       2.7239      0.00486
    892       2.7256      0.00468
    893       2.7296      0.00428
    894       2.7321      0.00405
    895       2.7334      0.00393
    896       2.7340      0.00388
    897       2.7398      0.00340
    898       2.7445      0.00306
    899       2.7457      0.00297
    900       2.7483      0.00280
    901       2.7524      0.00255
    902       2.7560      0.00234
    903       2.7566      0.00231
    904       2.7593      0.00217
    905       2.7632      0.00197
    906       2.7681      0.00175
    907       2.7724      0.00158
    908       2.7731      0.00155
    909       2.7743      0.00151
    910       2.7777      0.00139
    911       2.7789      0.00135
    912       2.7823      0.00124
    913       2.7886      0.00106
    914       2.7915      0.00099
    915       2.7930      0.00095
    916       2.7953      0.00090
    917       2.7993      0.00081
    918       2.8014      0.00077
    919       2.8058      0.00069
    920       2.8092      0.00063
    921       2.8104      0.00061
    922       2.8118      0.00059
    923       2.8191      0.00048
    924       2.8198      0.00047
    925       2.8236      0.00043
    926       2.8298      0.00036
    927       2.8304      0.00036
    928       2.8349      0.00032
    929       2.8430      0.00025
    930       2.8451      0.00024
    931       2.8548      0.00018
    932       2.8588      0.00016
    933       2.8607      0.00015
    934       2.8713      0.00011
    935       2.8738      0.00011
    936       2.8771      0.00010
    937       2.8843      0.00008
    938       2.8847      0.00008
    939       2.8918      0.00006
    940       2.8993      0.00005
    941       2.9015      0.00005
    942       2.9114      0.00003
    943       2.9148      0.00003
    944       2.9189      0.00003
    945       2.9250      0.00002
    946       2.9373      0.00002
    947       2.9456      0.00001
    948       2.9621      0.00001
    949       2.9660      0.00001
    950       2.9805      0.00000
    951       2.9845      0.00000
    952       2.9904      0.00000
    953       3.0009      0.00000
    954       3.0127      0.00000
    955       3.0228      0.00000
    956       3.0262      0.00000
    957       3.0459      0.00000
    958       3.0589      0.00000
    959       3.0782      0.00000
    960       3.0936      0.00000

 k-point     2 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.9624      2.00000
      2     -32.9517      2.00000
      3     -32.9363      2.00000
      4     -32.9312      2.00000
      5     -32.9234      2.00000
      6     -32.9107      2.00000
      7     -32.8419      2.00000
      8     -32.8085      2.00000
      9     -32.8017      2.00000
     10     -32.7874      2.00000
     11     -32.7690      2.00000
     12     -32.7660      2.00000
     13     -32.7653      2.00000
     14     -32.7559      2.00000
     15     -32.6864      2.00000
     16     -32.6774      2.00000
     17     -32.6607      2.00000
     18     -32.5968      2.00000
     19     -32.5919      2.00000
     20     -32.5796      2.00000
     21     -32.5489      2.00000
     22     -32.5320      2.00000
     23     -32.4982      2.00000
     24     -32.4876      2.00000
     25     -32.4373      2.00000
     26     -32.4208      2.00000
     27     -32.4158      2.00000
     28     -32.3835      2.00000
     29     -32.3795      2.00000
     30     -32.3205      2.00000
     31     -32.2618      2.00000
     32     -32.2438      2.00000
     33     -32.2313      2.00000
     34     -32.2149      2.00000
     35     -32.2027      2.00000
     36     -32.1560      2.00000
     37     -16.2859      2.00000
     38     -16.2598      2.00000
     39     -16.2339      2.00000
     40     -16.2226      2.00000
     41     -16.2095      2.00000
     42     -16.1929      2.00000
     43     -16.1430      2.00000
     44     -16.1285      2.00000
     45     -16.1014      2.00000
     46     -16.0723      2.00000
     47     -16.0653      2.00000
     48     -16.0375      2.00000
     49     -15.9837      2.00000
     50     -15.9726      2.00000
     51     -15.9708      2.00000
     52     -15.9448      2.00000
     53     -15.9393      2.00000
     54     -15.9336      2.00000
     55     -15.9297      2.00000
     56     -15.9187      2.00000
     57     -15.8677      2.00000
     58     -15.8618      2.00000
     59     -15.8406      2.00000
     60     -15.8377      2.00000
     61     -15.8281      2.00000
     62     -15.7965      2.00000
     63     -15.7897      2.00000
     64     -15.7758      2.00000
     65     -15.7738      2.00000
     66     -15.7570      2.00000
     67     -15.7512      2.00000
     68     -15.7394      2.00000
     69     -15.7367      2.00000
     70     -15.7282      2.00000
     71     -15.7239      2.00000
     72     -15.7102      2.00000
     73     -15.6984      2.00000
     74     -15.6929      2.00000
     75     -15.6883      2.00000
     76     -15.6878      2.00000
     77     -15.6775      2.00000
     78     -15.6629      2.00000
     79     -15.6498      2.00000
     80     -15.6366      2.00000
     81     -15.6270      2.00000
     82     -15.6215      2.00000
     83     -15.6137      2.00000
     84     -15.6108      2.00000
     85     -15.5991      2.00000
     86     -15.5945      2.00000
     87     -15.5936      2.00000
     88     -15.5794      2.00000
     89     -15.5703      2.00000
     90     -15.5685      2.00000
     91     -15.5584      2.00000
     92     -15.5522      2.00000
     93     -15.5392      2.00000
     94     -15.5362      2.00000
     95     -15.5187      2.00000
     96     -15.5077      2.00000
     97     -15.5004      2.00000
     98     -15.4885      2.00000
     99     -15.4807      2.00000
    100     -15.4757      2.00000
    101     -15.4646      2.00000
    102     -15.4543      2.00000
    103     -15.4435      2.00000
    104     -15.4369      2.00000
    105     -15.4291      2.00000
    106     -15.4237      2.00000
    107     -15.4178      2.00000
    108     -15.4141      2.00000
    109     -15.4060      2.00000
    110     -15.3992      2.00000
    111     -15.3980      2.00000
    112     -15.3918      2.00000
    113     -15.3602      2.00000
    114     -15.3568      2.00000
    115     -15.3454      2.00000
    116     -15.3375      2.00000
    117     -15.3216      2.00000
    118     -15.3147      2.00000
    119     -15.3057      2.00000
    120     -15.3011      2.00000
    121     -15.2961      2.00000
    122     -15.2800      2.00000
    123     -15.2753      2.00000
    124     -15.2608      2.00000
    125     -15.2504      2.00000
    126     -15.2432      2.00000
    127     -15.2355      2.00000
    128     -15.2282      2.00000
    129     -15.1812      2.00000
    130     -15.1661      2.00000
    131     -15.1543      2.00000
    132     -15.1326      2.00000
    133     -15.0846      2.00000
    134     -15.0739      2.00000
    135     -15.0611      2.00000
    136     -15.0506      2.00000
    137     -15.0310      2.00000
    138     -15.0114      2.00000
    139     -15.0043      2.00000
    140     -14.9995      2.00000
    141     -14.9885      2.00000
    142     -14.9497      2.00000
    143     -14.9313      2.00000
    144     -14.8976      2.00000
    145     -12.7486      2.00000
    146     -12.7196      2.00000
    147     -12.5877      2.00000
    148     -12.5377      2.00000
    149     -12.4504      2.00000
    150     -12.3655      2.00000
    151     -12.3007      2.00000
    152     -12.2273      2.00000
    153     -12.1015      2.00000
    154     -12.0606      2.00000
    155     -11.9897      2.00000
    156     -11.9203      2.00000
    157     -11.8938      2.00000
    158     -11.8233      2.00000
    159     -11.7465      2.00000
    160     -11.7113      2.00000
    161     -11.6729      2.00000
    162     -11.6240      2.00000
    163     -11.5974      2.00000
    164     -11.5718      2.00000
    165     -11.5647      2.00000
    166     -11.5470      2.00000
    167     -11.5380      2.00000
    168     -11.5034      2.00000
    169     -11.4225      2.00000
    170     -11.4121      2.00000
    171     -11.3542      2.00000
    172     -11.2804      2.00000
    173     -11.2152      2.00000
    174     -11.2105      2.00000
    175     -11.1785      2.00000
    176     -11.1666      2.00000
    177     -11.1146      2.00000
    178     -11.0807      2.00000
    179     -11.0476      2.00000
    180     -11.0341      2.00000
    181     -11.0218      2.00000
    182     -10.9833      2.00000
    183     -10.9456      2.00000
    184     -10.9065      2.00000
    185     -10.8950      2.00000
    186     -10.8596      2.00000
    187     -10.8337      2.00000
    188     -10.8067      2.00000
    189     -10.7663      2.00000
    190     -10.7236      2.00000
    191     -10.7064      2.00000
    192     -10.6944      2.00000
    193     -10.6898      2.00000
    194     -10.6869      2.00000
    195     -10.6818      2.00000
    196     -10.6665      2.00000
    197     -10.6497      2.00000
    198     -10.6361      2.00000
    199     -10.6323      2.00000
    200     -10.6187      2.00000
    201     -10.6156      2.00000
    202     -10.6001      2.00000
    203     -10.5765      2.00000
    204     -10.5579      2.00000
    205     -10.5406      2.00000
    206     -10.5237      2.00000
    207     -10.5002      2.00000
    208     -10.4914      2.00000
    209     -10.4550      2.00000
    210     -10.4533      2.00000
    211     -10.4153      2.00000
    212     -10.4096      2.00000
    213     -10.3914      2.00000
    214     -10.3785      2.00000
    215     -10.3327      2.00000
    216     -10.3277      2.00000
    217     -10.3074      2.00000
    218     -10.3016      2.00000
    219     -10.2857      2.00000
    220     -10.2815      2.00000
    221     -10.2669      2.00000
    222     -10.2553      2.00000
    223     -10.2404      2.00000
    224     -10.2183      2.00000
    225     -10.2123      2.00000
    226     -10.1850      2.00000
    227     -10.1843      2.00000
    228     -10.0372      2.00000
    229      -9.9732      2.00000
    230      -9.9195      2.00000
    231      -9.9113      2.00000
    232      -9.8472      2.00000
    233      -9.8330      2.00000
    234      -9.8152      2.00000
    235      -9.7837      2.00000
    236      -9.7753      2.00000
    237      -9.7697      2.00000
    238      -9.7456      2.00000
    239      -9.7330      2.00000
    240      -9.7157      2.00000
    241      -9.6823      2.00000
    242      -9.6745      2.00000
    243      -9.6580      2.00000
    244      -9.6403      2.00000
    245      -9.5627      2.00000
    246      -9.5208      2.00000
    247      -9.4898      2.00000
    248      -9.4797      2.00000
    249      -9.4309      2.00000
    250      -9.3846      2.00000
    251      -9.3476      2.00000
    252      -9.3232      2.00000
    253      -9.3191      2.00000
    254      -9.2422      2.00000
    255      -9.2089      2.00000
    256      -9.1866      2.00000
    257      -9.1614      2.00000
    258      -9.1511      2.00000
    259      -9.1347      2.00000
    260      -9.1206      2.00000
    261      -9.1008      2.00000
    262      -9.0907      2.00000
    263      -9.0639      2.00000
    264      -9.0137      2.00000
    265      -9.0058      2.00000
    266      -8.9788      2.00000
    267      -8.9451      2.00000
    268      -8.8732      2.00000
    269      -8.8590      2.00000
    270      -8.8188      2.00000
    271      -7.8223      2.00000
    272      -7.8099      2.00000
    273      -7.7967      2.00000
    274      -7.7870      2.00000
    275      -7.7527      2.00000
    276      -7.6988      2.00000
    277      -7.6596      2.00000
    278      -7.5708      2.00000
    279      -7.5409      2.00000
    280      -7.4860      2.00000
    281      -7.4720      2.00000
    282      -7.3459      2.00000
    283      -7.3320      2.00000
    284      -7.3169      2.00000
    285      -7.2194      2.00000
    286      -7.1814      2.00000
    287      -7.1512      2.00000
    288      -7.1349      2.00000
    289      -7.0924      2.00000
    290      -7.0191      2.00000
    291      -7.0127      2.00000
    292      -6.9030      2.00000
    293      -6.8942      2.00000
    294      -6.8516      2.00000
    295      -6.8276      2.00000
    296      -6.8079      2.00000
    297      -6.7975      2.00000
    298      -6.7755      2.00000
    299      -6.7707      2.00000
    300      -6.7410      2.00000
    301      -6.6864      2.00000
    302      -6.6474      2.00000
    303      -6.6391      2.00000
    304      -6.5880      2.00000
    305      -6.4936      2.00000
    306      -6.4482      2.00000
    307      -6.4218      2.00000
    308      -6.3783      2.00000
    309      -6.3268      2.00000
    310      -6.2598      2.00000
    311      -6.0985      2.00000
    312      -5.9773      2.00000
    313      -5.6683      2.00000
    314      -5.6171      2.00000
    315      -5.5720      2.00000
    316      -5.5157      2.00000
    317      -5.1683      2.00000
    318      -5.1402      2.00000
    319      -3.8570      2.00000
    320      -3.7828      2.00000
    321      -3.7505      2.00000
    322      -3.7264      2.00000
    323      -3.6777      2.00000
    324      -3.6658      2.00000
    325      -3.6363      2.00000
    326      -3.6237      2.00000
    327      -3.6214      2.00000
    328      -3.5396      2.00000
    329      -3.2643      2.00000
    330      -3.2274      2.00000
    331      -3.1481      2.00000
    332      -3.1433      2.00000
    333      -3.1369      2.00000
    334      -3.1231      2.00000
    335      -3.0164      2.00000
    336      -2.9874      2.00000
    337      -2.9816      2.00000
    338      -2.9646      2.00000
    339      -2.9606      2.00000
    340      -2.9440      2.00000
    341      -2.9201      2.00000
    342      -2.8812      2.00000
    343      -2.8390      2.00000
    344      -2.8147      2.00000
    345      -2.8099      2.00000
    346      -2.7856      2.00000
    347      -2.7696      2.00000
    348      -2.7578      2.00000
    349      -2.7020      2.00000
    350      -2.6843      2.00000
    351      -2.6808      2.00000
    352      -2.6713      2.00000
    353      -2.6587      2.00000
    354      -2.6423      2.00000
    355      -2.6213      2.00000
    356      -2.6176      2.00000
    357      -2.6010      2.00000
    358      -2.5856      2.00000
    359      -2.5821      2.00000
    360      -2.5592      2.00000
    361      -2.5391      2.00000
    362      -2.5337      2.00000
    363      -2.5100      2.00000
    364      -2.4894      2.00000
    365      -2.4708      2.00000
    366      -2.4500      2.00000
    367      -2.4447      2.00000
    368      -2.4275      2.00000
    369      -2.4141      2.00000
    370      -2.3836      2.00000
    371      -2.3645      2.00000
    372      -2.3608      2.00000
    373      -2.3480      2.00000
    374      -2.3285      2.00000
    375      -2.3239      2.00000
    376      -2.2949      2.00000
    377      -2.2855      2.00000
    378      -2.2832      2.00000
    379      -2.2579      2.00000
    380      -2.2382      2.00000
    381      -2.2096      2.00000
    382      -2.2083      2.00000
    383      -2.1906      2.00000
    384      -2.1833      2.00000
    385      -2.1681      2.00000
    386      -2.1408      2.00000
    387      -2.1241      2.00000
    388      -2.1187      2.00000
    389      -2.0879      2.00000
    390      -2.0837      2.00000
    391      -2.0734      2.00000
    392      -2.0537      2.00000
    393      -2.0361      2.00000
    394      -2.0288      2.00000
    395      -2.0257      2.00000
    396      -2.0108      2.00000
    397      -1.9985      2.00000
    398      -1.9889      2.00000
    399      -1.9809      2.00000
    400      -1.9526      2.00000
    401      -1.9363      2.00000
    402      -1.9293      2.00000
    403      -1.9118      2.00000
    404      -1.8964      2.00000
    405      -1.8768      2.00000
    406      -1.8506      2.00000
    407      -1.8363      2.00000
    408      -1.8284      2.00000
    409      -1.8183      2.00000
    410      -1.8032      2.00000
    411      -1.7915      2.00000
    412      -1.7749      2.00000
    413      -1.7581      2.00000
    414      -1.7409      2.00000
    415      -1.7369      2.00000
    416      -1.7267      2.00000
    417      -1.7175      2.00000
    418      -1.7075      2.00000
    419      -1.6867      2.00000
    420      -1.6827      2.00000
    421      -1.6760      2.00000
    422      -1.6675      2.00000
    423      -1.6344      2.00000
    424      -1.6277      2.00000
    425      -1.6215      2.00000
    426      -1.6102      2.00000
    427      -1.5913      2.00000
    428      -1.5861      2.00000
    429      -1.5686      2.00000
    430      -1.5522      2.00000
    431      -1.5489      2.00000
    432      -1.5260      2.00000
    433      -1.5223      2.00000
    434      -1.5107      2.00000
    435      -1.5059      2.00000
    436      -1.4955      2.00000
    437      -1.4819      2.00000
    438      -1.4660      2.00000
    439      -1.4645      2.00000
    440      -1.4535      2.00000
    441      -1.4459      2.00000
    442      -1.4407      2.00000
    443      -1.4235      2.00000
    444      -1.4168      2.00000
    445      -1.4130      2.00000
    446      -1.3860      2.00000
    447      -1.3816      2.00000
    448      -1.3769      2.00000
    449      -1.3568      2.00000
    450      -1.3451      2.00000
    451      -1.3265      2.00000
    452      -1.3219      2.00000
    453      -1.2925      2.00000
    454      -1.2800      2.00000
    455      -1.2738      2.00000
    456      -1.2655      2.00000
    457      -1.2548      2.00000
    458      -1.2389      2.00000
    459      -1.2313      2.00000
    460      -1.2114      2.00000
    461      -1.1961      2.00000
    462      -1.1934      2.00000
    463      -1.1769      2.00000
    464      -1.1648      2.00000
    465      -1.1593      2.00000
    466      -1.1552      2.00000
    467      -1.1478      2.00000
    468      -1.1185      2.00000
    469      -1.1069      2.00000
    470      -1.0982      2.00000
    471      -1.0879      2.00000
    472      -1.0811      2.00000
    473      -1.0715      2.00000
    474      -1.0618      2.00000
    475      -1.0533      2.00000
    476      -1.0363      2.00000
    477      -1.0342      2.00000
    478      -1.0304      2.00000
    479      -1.0085      2.00000
    480      -0.9943      2.00000
    481      -0.9916      2.00000
    482      -0.9742      2.00000
    483      -0.9688      2.00000
    484      -0.9550      2.00000
    485      -0.9466      2.00000
    486      -0.9371      2.00000
    487      -0.9270      2.00000
    488      -0.9185      2.00000
    489      -0.9011      2.00000
    490      -0.8927      2.00000
    491      -0.8846      2.00000
    492      -0.8795      2.00000
    493      -0.8581      2.00000
    494      -0.8575      2.00000
    495      -0.8464      2.00000
    496      -0.8421      2.00000
    497      -0.8203      2.00000
    498      -0.8164      2.00000
    499      -0.8058      2.00000
    500      -0.7959      2.00000
    501      -0.7920      2.00000
    502      -0.7860      2.00000
    503      -0.7778      2.00000
    504      -0.7723      2.00000
    505      -0.7591      2.00000
    506      -0.7565      2.00000
    507      -0.7528      2.00000
    508      -0.7399      2.00000
    509      -0.7295      2.00000
    510      -0.7263      2.00000
    511      -0.7089      2.00000
    512      -0.7006      2.00000
    513      -0.6959      2.00000
    514      -0.6750      2.00000
    515      -0.6679      2.00000
    516      -0.6569      2.00000
    517      -0.6540      2.00000
    518      -0.6391      2.00000
    519      -0.6277      2.00000
    520      -0.6073      2.00000
    521      -0.5998      2.00000
    522      -0.5950      2.00000
    523      -0.5807      2.00000
    524      -0.5783      2.00000
    525      -0.5744      2.00000
    526      -0.5647      2.00000
    527      -0.5579      2.00000
    528      -0.5539      2.00000
    529      -0.5400      2.00000
    530      -0.5387      2.00000
    531      -0.5266      2.00000
    532      -0.5206      2.00000
    533      -0.5087      2.00000
    534      -0.4981      2.00000
    535      -0.4942      2.00000
    536      -0.4807      2.00000
    537      -0.4685      2.00000
    538      -0.4644      2.00000
    539      -0.4591      2.00000
    540      -0.4359      2.00000
    541      -0.4273      2.00000
    542      -0.4249      2.00000
    543      -0.4098      2.00000
    544      -0.4061      2.00000
    545      -0.3935      2.00000
    546      -0.3755      2.00000
    547      -0.3618      2.00000
    548      -0.3599      2.00000
    549      -0.3461      2.00000
    550      -0.3436      2.00000
    551      -0.3376      2.00000
    552      -0.3217      2.00000
    553      -0.3141      2.00000
    554      -0.2905      2.00000
    555      -0.2767      2.00000
    556      -0.2691      2.00000
    557      -0.2487      2.00000
    558      -0.2435      2.00000
    559      -0.2373      2.00000
    560      -0.2261      2.00000
    561      -0.2193      2.00000
    562      -0.2111      2.00000
    563      -0.2045      2.00000
    564      -0.1948      2.00000
    565      -0.1780      2.00000
    566      -0.1672      2.00000
    567      -0.1600      2.00000
    568      -0.1507      2.00000
    569      -0.1335      2.00000
    570      -0.1197      2.00000
    571      -0.0973      2.00000
    572      -0.0906      2.00000
    573      -0.0791      2.00000
    574      -0.0698      2.00000
    575      -0.0621      2.00000
    576      -0.0429      2.00000
    577      -0.0374      2.00000
    578      -0.0231      2.00000
    579      -0.0149      2.00000
    580       0.0003      2.00000
    581       0.0045      2.00000
    582       0.0074      2.00000
    583       0.0194      2.00000
    584       0.0307      2.00000
    585       0.0386      2.00000
    586       0.0449      2.00000
    587       0.0594      2.00000
    588       0.0635      2.00000
    589       0.0732      2.00000
    590       0.0787      2.00000
    591       0.1019      2.00000
    592       0.1125      2.00000
    593       0.1165      2.00000
    594       0.1245      2.00000
    595       0.1387      2.00000
    596       0.1493      2.00000
    597       0.1548      2.00000
    598       0.1619      2.00000
    599       0.1833      2.00000
    600       0.1853      2.00000
    601       0.1926      2.00000
    602       0.2092      2.00000
    603       0.2227      2.00000
    604       0.2267      2.00000
    605       0.2306      2.00000
    606       0.2363      2.00000
    607       0.2438      2.00000
    608       0.2475      2.00000
    609       0.2622      2.00000
    610       0.2662      2.00000
    611       0.2728      2.00000
    612       0.2831      2.00000
    613       0.2882      2.00000
    614       0.3077      2.00000
    615       0.3135      2.00000
    616       0.3195      2.00000
    617       0.3273      2.00000
    618       0.3326      2.00000
    619       0.3354      2.00000
    620       0.3387      2.00000
    621       0.3531      2.00000
    622       0.3584      2.00000
    623       0.3691      2.00000
    624       0.3743      2.00000
    625       0.3881      2.00000
    626       0.3894      2.00000
    627       0.4120      2.00000
    628       0.4279      2.00000
    629       0.4342      2.00000
    630       0.4498      2.00000
    631       0.4674      2.00000
    632       0.4755      2.00000
    633       0.4817      2.00000
    634       0.4994      2.00000
    635       0.5179      2.00000
    636       0.5323      2.00000
    637       0.5453      2.00000
    638       0.5692      2.00000
    639       0.5782      2.00000
    640       0.5818      2.00000
    641       0.5976      2.00000
    642       0.6099      2.00000
    643       0.6173      2.00000
    644       0.6419      2.00000
    645       0.6627      2.00000
    646       0.6700      2.00000
    647       0.6877      2.00000
    648       0.7042      2.00000
    649       0.7093      2.00000
    650       0.7235      2.00000
    651       0.7372      2.00000
    652       0.7456      2.00000
    653       0.7813      2.00000
    654       0.7855      2.00000
    655       0.8105      2.00000
    656       0.8164      2.00000
    657       0.8295      2.00000
    658       0.8318      2.00000
    659       0.8436      2.00000
    660       0.8581      2.00000
    661       0.8713      2.00000
    662       0.8777      2.00000
    663       0.9128      2.00000
    664       0.9151      2.00000
    665       0.9247      2.00000
    666       0.9365      2.00000
    667       0.9481      2.00000
    668       0.9500      2.00000
    669       0.9648      2.00000
    670       0.9768      2.00000
    671       0.9842      2.00000
    672       1.0017      2.00000
    673       1.0108      2.00000
    674       1.0302      2.00000
    675       1.0378      2.00000
    676       1.0516      2.00000
    677       1.0732      2.00000
    678       1.0861      2.00000
    679       1.1078      2.00000
    680       1.1287      2.00000
    681       1.1566      2.00000
    682       1.1720      2.00000
    683       1.1797      2.00000
    684       1.1858      2.00000
    685       1.1942      2.00000
    686       1.2217      2.00000
    687       1.2327      2.00000
    688       1.2440      2.00000
    689       1.2465      2.00000
    690       1.2681      2.00000
    691       1.3106      2.00000
    692       1.3207      2.00000
    693       1.3506      2.00000
    694       1.3811      2.00000
    695       1.4552      2.00000
    696       1.5357      2.00000
    697       1.6150      2.00000
    698       1.6429      2.00000
    699       2.0968      1.89439
    700       2.2128      1.57509
    701       2.2369      1.46957
    702       2.3123      1.07495
    703       2.3289      0.98179
    704       2.3454      0.88908
    705       2.3614      0.80051
    706       2.3669      0.77022
    707       2.3763      0.72007
    708       2.3769      0.71701
    709       2.3948      0.62496
    710       2.4075      0.56244
    711       2.4111      0.54565
    712       2.4151      0.52705
    713       2.4191      0.50871
    714       2.4307      0.45737
    715       2.4325      0.45000
    716       2.4391      0.42237
    717       2.4405      0.41655
    718       2.4442      0.40185
    719       2.4487      0.38402
    720       2.4536      0.36561
    721       2.4559      0.35687
    722       2.4611      0.33824
    723       2.4620      0.33481
    724       2.4636      0.32931
    725       2.4672      0.31678
    726       2.4702      0.30662
    727       2.4723      0.29963
    728       2.4743      0.29302
    729       2.4781      0.28095
    730       2.4816      0.27012
    731       2.4822      0.26838
    732       2.4872      0.25327
    733       2.4887      0.24879
    734       2.4919      0.23975
    735       2.4941      0.23351
    736       2.4953      0.23034
    737       2.4998      0.21821
    738       2.5000      0.21751
    739       2.5032      0.20934
    740       2.5033      0.20912
    741       2.5051      0.20431
    742       2.5081      0.19695
    743       2.5096      0.19320
    744       2.5118      0.18815
    745       2.5139      0.18309
    746       2.5143      0.18222
    747       2.5166      0.17681
    748       2.5176      0.17465
    749       2.5199      0.16953
    750       2.5203      0.16864
    751       2.5229      0.16305
    752       2.5232      0.16233
    753       2.5251      0.15845
    754       2.5283      0.15189
    755       2.5287      0.15110
    756       2.5301      0.14818
    757       2.5311      0.14630
    758       2.5326      0.14342
    759       2.5340      0.14066
    760       2.5350      0.13871
    761       2.5365      0.13587
    762       2.5373      0.13448
    763       2.5388      0.13169
    764       2.5409      0.12796
    765       2.5419      0.12616
    766       2.5436      0.12319
    767       2.5441      0.12240
    768       2.5453      0.12032
    769       2.5475      0.11665
    770       2.5485      0.11502
    771       2.5515      0.11026
    772       2.5520      0.10952
    773       2.5533      0.10741
    774       2.5547      0.10524
    775       2.5570      0.10190
    776       2.5574      0.10123
    777       2.5591      0.09878
    778       2.5594      0.09827
    779       2.5616      0.09525
    780       2.5633      0.09287
    781       2.5645      0.09123
    782       2.5655      0.08987
    783       2.5667      0.08831
    784       2.5668      0.08817
    785       2.5677      0.08699
    786       2.5691      0.08514
    787       2.5706      0.08323
    788       2.5713      0.08237
    789       2.5721      0.08143
    790       2.5738      0.07934
    791       2.5749      0.07793
    792       2.5781      0.07419
    793       2.5785      0.07381
    794       2.5800      0.07209
    795       2.5814      0.07056
    796       2.5819      0.06997
    797       2.5828      0.06901
    798       2.5837      0.06808
    799       2.5847      0.06696
    800       2.5867      0.06486
    801       2.5873      0.06432
    802       2.5881      0.06344
    803       2.5898      0.06180
    804       2.5901      0.06146
    805       2.5906      0.06097
    806       2.5927      0.05894
    807       2.5936      0.05813
    808       2.5942      0.05758
    809       2.5955      0.05632
    810       2.5965      0.05548
    811       2.5977      0.05435
    812       2.5988      0.05339
    813       2.5998      0.05258
    814       2.6011      0.05147
    815       2.6015      0.05114
    816       2.6026      0.05021
    817       2.6053      0.04800
    818       2.6058      0.04760
    819       2.6076      0.04616
    820       2.6088      0.04522
    821       2.6103      0.04412
    822       2.6107      0.04383
    823       2.6130      0.04216
    824       2.6136      0.04172
    825       2.6151      0.04069
    826       2.6156      0.04034
    827       2.6174      0.03909
    828       2.6183      0.03850
    829       2.6204      0.03710
    830       2.6205      0.03704
    831       2.6215      0.03640
    832       2.6223      0.03595
    833       2.6232      0.03537
    834       2.6247      0.03447
    835       2.6254      0.03404
    836       2.6268      0.03323
    837       2.6284      0.03228
    838       2.6296      0.03160
    839       2.6303      0.03121
    840       2.6320      0.03029
    841       2.6327      0.02988
    842       2.6334      0.02953
    843       2.6343      0.02908
    844       2.6356      0.02840
    845       2.6367      0.02785
    846       2.6374      0.02751
    847       2.6390      0.02668
    848       2.6413      0.02563
    849       2.6418      0.02539
    850       2.6429      0.02488
    851       2.6439      0.02440
    852       2.6453      0.02378
    853       2.6464      0.02332
    854       2.6475      0.02286
    855       2.6503      0.02170
    856       2.6530      0.02064
    857       2.6535      0.02044
    858       2.6565      0.01930
    859       2.6571      0.01910
    860       2.6592      0.01833
    861       2.6636      0.01687
    862       2.6651      0.01638
    863       2.6664      0.01597
    864       2.6678      0.01555
    865       2.6687      0.01528
    866       2.6704      0.01479
    867       2.6718      0.01438
    868       2.6728      0.01408
    869       2.6733      0.01395
    870       2.6740      0.01377
    871       2.6772      0.01293
    872       2.6816      0.01183
    873       2.6848      0.01110
    874       2.6858      0.01087
    875       2.6869      0.01064
    876       2.6881      0.01037
    877       2.6893      0.01012
    878       2.6912      0.00974
    879       2.6937      0.00926
    880       2.6960      0.00882
    881       2.6981      0.00844
    882       2.7024      0.00772
    883       2.7048      0.00734
    884       2.7082      0.00682
    885       2.7101      0.00656
    886       2.7116      0.00635
    887       2.7159      0.00579
    888       2.7198      0.00532
    889       2.7207      0.00522
    890       2.7219      0.00508
    891       2.7272      0.00452
    892       2.7276      0.00447
    893       2.7321      0.00405
    894       2.7328      0.00399
    895       2.7404      0.00336
    896       2.7448      0.00303
    897       2.7470      0.00289
    898       2.7493      0.00274
    899       2.7518      0.00258
    900       2.7542      0.00244
    901       2.7550      0.00239
    902       2.7624      0.00201
    903       2.7663      0.00183
    904       2.7680      0.00176
    905       2.7708      0.00165
    906       2.7723      0.00159
    907       2.7748      0.00149
    908       2.7818      0.00126
    909       2.7821      0.00125
    910       2.7857      0.00114
    911       2.7880      0.00108
    912       2.7897      0.00103
    913       2.7912      0.00099
    914       2.7943      0.00092
    915       2.7992      0.00081
    916       2.8013      0.00077
    917       2.8053      0.00069
    918       2.8093      0.00063
    919       2.8145      0.00055
    920       2.8168      0.00051
    921       2.8200      0.00047
    922       2.8218      0.00045
    923       2.8285      0.00038
    924       2.8312      0.00035
    925       2.8322      0.00034
    926       2.8428      0.00026
    927       2.8445      0.00024
    928       2.8556      0.00018
    929       2.8586      0.00016
    930       2.8604      0.00016
    931       2.8667      0.00013
    932       2.8714      0.00011
    933       2.8724      0.00011
    934       2.8809      0.00009
    935       2.8878      0.00007
    936       2.8891      0.00007
    937       2.8942      0.00006
    938       2.8963      0.00005
    939       2.9049      0.00004
    940       2.9080      0.00004
    941       2.9138      0.00003
    942       2.9178      0.00003
    943       2.9271      0.00002
    944       2.9430      0.00001
    945       2.9454      0.00001
    946       2.9599      0.00001
    947       2.9700      0.00001
    948       2.9752      0.00000
    949       2.9812      0.00000
    950       2.9864      0.00000
    951       2.9903      0.00000
    952       3.0056      0.00000
    953       3.0118      0.00000
    954       3.0172      0.00000
    955       3.0271      0.00000
    956       3.0348      0.00000
    957       3.0411      0.00000
    958       3.0695      0.00000
    959       3.0851      0.00000
    960       3.1275      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
 24.396 -18.281   0.025  -0.130   0.006  -0.016   0.080  -0.002
-18.281   9.409  -0.012   0.062  -0.003   0.009  -0.049   0.002
  0.025  -0.012  13.425   0.003   0.004  -6.388  -0.003  -0.003
 -0.130   0.062   0.003  13.424   0.002  -0.003  -6.378  -0.004
  0.006  -0.003   0.004   0.002  13.418  -0.003  -0.004  -6.378
 -0.016   0.009  -6.388  -0.003  -0.003  14.247   0.004   0.005
  0.080  -0.049  -0.003  -6.378  -0.004   0.004  14.239   0.003
 -0.002   0.002  -0.003  -0.004  -6.378   0.005   0.003  14.236
  0.004  -0.001   0.004  -0.002   0.007  -0.001   0.000  -0.004
  0.003  -0.000  -0.039   0.008  -0.002   0.018  -0.004   0.000
  0.002  -0.000  -0.004  -0.049  -0.002   0.003   0.022   0.000
  0.001  -0.000  -0.002   0.001  -0.042   0.000  -0.001   0.019
 -0.003   0.001  -0.008  -0.001   0.001   0.005   0.000   0.000
 -0.007   0.001  -0.008   0.004  -0.013   0.003  -0.001   0.008
 -0.005   0.001   0.075  -0.015   0.004  -0.039   0.009  -0.001
 -0.002   0.000   0.008   0.093   0.004  -0.005  -0.047  -0.001
 -0.002   0.001   0.004  -0.002   0.080  -0.001   0.001  -0.040
  0.006  -0.001   0.016   0.002  -0.001  -0.010  -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   0.002  -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  -0.007  -0.003   0.001  -0.000   0.001
  0.001   0.000   0.004   0.007  -0.005  -0.002  -0.002  -0.001
  0.001  -0.000   0.001  -0.000   0.006   0.000  -0.000  -0.002
  0.001  -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   0.002  -0.001  -0.004  -0.002
 -0.001  -0.000  -0.007  -0.000   0.004   0.002  -0.001  -0.002
  0.001  -0.000  -0.001  -0.007  -0.003   0.001  -0.000   0.001
  0.001   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  -0.000  -0.002
  0.001  -0.000   0.004   0.001  -0.002   0.002  -0.001   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.982  -0.047   0.001  -0.009   0.000  -0.001  -0.005   0.000   0.006   0.003   0.010  -0.005   0.001   0.003   0.001   0.002
 -0.047   0.611  -0.003  -0.149  -0.004  -0.001   0.031   0.004   0.027   0.011  -0.012   0.098  -0.034   0.005  -0.001  -0.002
  0.001  -0.003   2.021  -0.003  -0.006  -0.008   0.002   0.004   0.004  -0.076   0.012  -0.044   0.022  -0.001  -0.005   0.002
 -0.009  -0.149  -0.003   2.006   0.001   0.001   0.001  -0.002  -0.043   0.001  -0.084  -0.021  -0.003  -0.005  -0.001  -0.005
  0.000  -0.004  -0.006   0.001   2.020   0.004  -0.002  -0.007  -0.003  -0.045  -0.020  -0.083   0.008  -0.001  -0.005  -0.002
 -0.001  -0.001  -0.008   0.001   0.004   0.007  -0.000  -0.000  -0.002   0.020  -0.002   0.017  -0.004  -0.000   0.003  -0.000
 -0.005   0.031   0.002   0.001  -0.002  -0.000   0.005   0.001   0.017  -0.003   0.022   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   0.025   0.000  -0.000   0.003   0.001
  0.006   0.027   0.004  -0.043  -0.003  -0.002   0.017  -0.000   0.372  -0.019   0.106   0.068   0.032   0.054  -0.004   0.017
  0.003   0.011  -0.076   0.001  -0.045   0.020  -0.003   0.017  -0.019   0.351  -0.010   0.157   0.054  -0.004   0.051  -0.002
  0.010  -0.012   0.012  -0.084  -0.020  -0.002   0.022   0.007   0.106  -0.010   0.332   0.045   0.051   0.018  -0.002   0.044
 -0.005   0.098  -0.044  -0.021  -0.083   0.017   0.010   0.025   0.068   0.157   0.045   0.388   0.087   0.008   0.025   0.007
  0.001  -0.034   0.022  -0.003   0.008  -0.004   0.002   0.000   0.032   0.054   0.051   0.087   0.393   0.005   0.010   0.006
  0.003   0.005  -0.001  -0.005  -0.001  -0.000   0.003  -0.000   0.054  -0.004   0.018   0.008   0.005   0.008  -0.001   0.003
  0.001  -0.001  -0.005  -0.001  -0.005   0.003  -0.001   0.003  -0.004   0.051  -0.002   0.025   0.010  -0.001   0.008  -0.000
  0.002  -0.002   0.002  -0.005  -0.002  -0.000   0.003   0.001   0.017  -0.002   0.044   0.007   0.006   0.003  -0.000   0.006
  0.000   0.014  -0.005  -0.002  -0.005   0.003   0.001   0.004   0.008   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   0.018  -0.004   0.024  -0.066  -0.000  -0.017  -0.002  -0.200  -0.059  -0.133  -0.242  -0.202  -0.030  -0.011  -0.019
  0.041  -0.594  -0.012  -0.003   0.002   0.015  -0.046  -0.014  -0.401   0.003  -0.155  -0.069   0.013  -0.062   0.005  -0.022
 -0.013   0.075  -0.125  -0.027   0.073   0.011   0.005  -0.039  -0.004  -0.387  -0.003  -0.295  -0.184   0.001  -0.063   0.000
 -0.001   0.119   0.017  -0.141  -0.020  -0.004   0.019   0.004   0.261  -0.027  -0.136   0.035   0.009   0.039  -0.007  -0.018
  0.017  -0.216   0.076   0.058  -0.109  -0.040  -0.021  -0.005  -0.079  -0.302  -0.126  -0.485  -0.187  -0.013  -0.049  -0.018
 -0.001  -0.080   0.047  -0.002   0.076  -0.024  -0.006  -0.033  -0.004  -0.206  -0.029  -0.320  -0.230  -0.001  -0.035  -0.005
 -0.014  -0.081   0.114   0.036  -0.014  -0.020  -0.020   0.009  -0.148   0.230  -0.070   0.026   0.259  -0.026   0.038  -0.009
  0.016  -0.008   0.015  -0.030   0.072  -0.004   0.019   0.001   0.260   0.076   0.136   0.287   0.228   0.036   0.013   0.021
 -0.046   0.657   0.014  -0.010  -0.015  -0.016   0.052   0.019   0.446  -0.007   0.187   0.082  -0.003   0.070  -0.005   0.026
  0.014  -0.082   0.147   0.031  -0.090  -0.018  -0.006   0.044   0.027   0.444  -0.015   0.344   0.201   0.001   0.072  -0.001
  0.001  -0.115  -0.017   0.157   0.027   0.004  -0.022  -0.007  -0.301   0.038   0.167  -0.049  -0.018  -0.046   0.008   0.023
 -0.019   0.246  -0.089  -0.065   0.118   0.044   0.022   0.004   0.107   0.339   0.106   0.566   0.202   0.016   0.054   0.018
  0.000   0.102  -0.057   0.002  -0.092   0.027   0.006   0.039   0.010   0.248   0.039   0.371   0.242   0.001   0.040   0.006
  0.013   0.100  -0.129  -0.042   0.016   0.024   0.022  -0.009   0.184  -0.255   0.053  -0.010  -0.342   0.030  -0.043   0.009


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


    CHARGE:  cpu time      0.3060: real time      0.3063
    FORLOC:  cpu time      0.0211: real time      0.0212
    FORNL :  cpu time     14.4339: real time     14.4603
    STRESS:  cpu time     23.7260: real time     23.7857
    FORCOR:  cpu time      0.3538: real time      0.3569
    FORHAR:  cpu time      0.1213: real time      0.1220
    MIXING:  cpu time      0.0147: real time      0.0147
    OFIELD:  cpu time      0.0002: real time      0.0008

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1516.44634  1516.44634  1516.44634
  Ewald   58235.28829 73675.71242************    -6.46429  -130.69961   426.48499
  Hartree 81470.52828 94575.77444-73494.12269    -4.90621   -52.51155   699.28247
  E(xc)   -5559.36394 -5552.50940 -5570.16821     0.33513     0.06573    -4.48314
  Local  ************************152730.50202    10.44468   175.85007 -1141.63821
  n-local 15481.62227 15463.89413 15475.63225    -3.68131    -3.11852    28.29409
  augment -3738.13415 -3724.64787 -3737.49591     0.39314     0.07121    -6.42556
  Kinetic 19130.88529 19036.33974 19150.60185     3.73365    10.03274     2.62182
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.46008    -2.62065   -46.69996    -0.14522    -0.30993     4.13645
  in kB      -0.46967    -0.50033    -8.91584    -0.02772    -0.05917     0.78972
  external pressure =       -3.30 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
 -----------------------------------------------------------------------------------------------
   -.636E+01 -.434E+02 0.118E+04   0.578E+01 0.426E+02 -.117E+04   0.150E+00 0.161E+01 -.608E+01   -.194E-01 0.634E-01 -.211E-01
   0.120E+03 -.269E+02 -.277E+03   -.123E+03 0.290E+02 0.274E+03   0.326E+01 -.215E+01 0.264E+01   -.375E-01 0.451E-01 0.358E-01
   0.131E+03 -.247E+02 0.599E+03   -.128E+03 0.283E+02 -.600E+03   -.342E+01 -.369E+01 0.177E+01   -.161E-01 0.888E-01 0.172E-01
   0.907E+01 0.225E+02 0.128E+04   -.105E+02 -.225E+02 -.127E+04   0.942E+00 -.396E+00 -.525E+01   -.106E-02 -.686E-01 0.566E-02
   0.595E+02 0.309E+02 -.141E+03   -.618E+02 -.323E+02 0.138E+03   0.227E+01 0.145E+01 0.245E+01   -.156E-01 -.562E-01 -.404E-01
   0.172E+03 0.264E+01 0.385E+03   -.169E+03 -.665E+01 -.388E+03   -.337E+01 0.406E+01 0.290E+01   -.113E+00 -.583E-01 0.260E-01
   0.232E+02 -.943E+00 0.118E+04   -.228E+02 0.170E+00 -.117E+04   -.279E+00 0.349E+00 -.586E+01   -.806E-01 -.799E-01 0.668E-02
   0.225E+03 -.175E+02 -.293E+03   -.223E+03 0.154E+02 0.288E+03   -.178E+01 0.223E+01 0.462E+01   -.694E-01 -.786E-01 0.351E-01
   0.870E+02 -.993E+01 0.576E+03   -.863E+02 0.899E+01 -.577E+03   -.751E+00 0.889E+00 0.119E+01   -.355E-01 0.631E-01 -.112E-01
   0.764E+02 0.197E+02 0.129E+04   -.755E+02 -.198E+02 -.129E+04   -.774E+00 0.718E+00 -.607E+01   -.311E-01 -.697E-01 -.132E-01
   0.135E+03 0.347E+02 -.808E+02   -.135E+03 -.339E+02 0.800E+02   -.437E+00 -.665E+00 0.854E+00   -.443E-01 -.322E-01 0.826E-02
   0.103E+03 0.133E+02 0.511E+03   -.104E+03 -.128E+02 -.512E+03   0.379E+00 -.551E+00 0.121E+01   0.186E-01 0.526E-01 -.150E-03
   0.107E+02 -.566E+02 0.125E+04   -.112E+02 0.554E+02 -.124E+04   0.174E-01 0.198E+01 -.643E+01   0.173E-02 0.102E+00 -.265E-01
   -.458E+02 -.453E+02 -.115E+03   0.442E+02 0.450E+02 0.113E+03   0.163E+01 0.247E+00 0.114E+01   -.146E-01 0.787E-01 0.371E-01
   -.276E+02 -.134E+02 0.533E+03   0.296E+02 0.161E+02 -.534E+03   -.212E+01 -.272E+01 0.105E+01   0.139E+00 -.904E-02 -.240E-01
   -.663E+02 0.115E+02 0.117E+04   0.648E+02 -.116E+02 -.116E+04   0.852E+00 -.217E+00 -.448E+01   0.895E-01 0.330E-02 -.356E-01
   -.165E+03 0.236E+02 -.227E+03   0.163E+03 -.257E+02 0.222E+03   0.124E+01 0.209E+01 0.500E+01   0.864E-01 0.666E-03 -.135E+00
   0.373E+02 0.425E+02 0.541E+03   -.359E+02 -.439E+02 -.544E+03   -.149E+01 0.143E+01 0.291E+01   0.689E-01 -.729E-01 -.501E-01
   0.550E+02 0.928E+00 0.131E+04   -.547E+02 -.130E+01 -.130E+04   -.170E+00 -.729E-01 -.642E+01   0.217E-01 -.741E-01 -.306E-01
   0.403E+02 -.331E+02 -.784E+02   -.400E+02 0.338E+02 0.771E+02   -.245E+00 -.618E+00 0.124E+01   0.193E-02 -.398E-01 0.502E-01
   -.535E+02 -.234E+02 0.491E+03   0.543E+02 0.221E+02 -.491E+03   -.884E+00 0.118E+01 0.288E+00   0.588E-01 0.108E+00 -.713E-01
   -.104E+01 0.316E+02 0.122E+04   0.161E+01 -.312E+02 -.122E+04   -.503E+00 0.290E+00 -.535E+01   0.167E+00 -.138E+00 -.281E-01
   -.118E+03 0.444E+01 -.158E+03   0.117E+03 -.304E+01 0.155E+03   0.167E+01 -.134E+01 0.386E+01   0.123E+00 -.494E-01 -.294E-01
   0.164E+02 0.935E+01 0.560E+03   -.162E+02 -.908E+01 -.562E+03   -.263E+00 -.354E+00 0.183E+01   0.492E-01 0.798E-01 -.589E-01
   -.105E+03 -.483E+02 0.106E+04   0.104E+03 0.474E+02 -.106E+04   0.803E-01 0.174E+01 -.559E+01   0.228E-02 -.284E-01 -.113E-02
   -.318E+03 -.191E+02 -.307E+03   0.313E+03 0.222E+02 0.305E+03   0.462E+01 -.307E+01 0.274E+01   0.243E-01 -.182E-01 -.555E-01
   0.586E+02 -.648E+01 0.344E+03   -.552E+02 0.105E+02 -.346E+03   -.322E+01 -.399E+01 0.217E+01   -.117E+00 -.216E-01 -.132E-01
   -.880E+02 0.236E+02 0.109E+04   0.865E+02 -.236E+02 -.108E+04   0.113E+01 -.505E+00 -.566E+01   -.668E-01 0.298E-01 0.137E+00
   -.102E+03 0.191E+02 -.500E+03   0.980E+02 -.216E+02 0.495E+03   0.406E+01 0.249E+01 0.494E+01   -.260E-01 0.310E-01 -.331E-01
   -.438E+02 0.228E+02 0.316E+03   0.466E+02 -.258E+02 -.318E+03   -.280E+01 0.297E+01 0.214E+01   0.290E-01 0.785E-02 -.344E-01
   -.475E+02 -.945E+01 0.113E+04   0.479E+02 0.839E+01 -.113E+04   -.550E+00 0.654E+00 -.566E+01   0.471E-01 -.511E-01 0.248E-01
   -.163E+03 0.454E+02 -.251E+03   0.164E+03 -.446E+02 0.247E+03   -.858E+00 -.672E+00 0.384E+01   0.542E-01 -.608E-01 -.734E-01
   0.653E+02 -.121E+02 0.371E+03   -.641E+02 0.111E+02 -.373E+03   -.118E+01 0.915E+00 0.113E+01   -.855E-01 0.138E+00 0.310E-01
   -.384E+02 0.591E+01 0.111E+04   0.391E+02 -.616E+01 -.110E+04   -.465E+00 0.957E+00 -.665E+01   -.101E+00 -.681E-01 0.293E-01
   -.354E+02 -.779E+01 -.426E+03   0.360E+02 0.958E+01 0.421E+03   -.596E+00 -.165E+01 0.568E+01   -.576E-01 -.142E+00 -.339E-01
   -.808E+02 0.118E+02 0.347E+03   0.802E+02 -.121E+02 -.349E+03   0.577E+00 0.134E+00 0.158E+01   0.219E-01 0.110E+00 0.739E-02
   0.411E+01 -.560E+02 0.621E+03   -.435E+01 0.565E+02 -.621E+03   0.103E+01 -.961E+00 0.693E-01   -.161E-01 0.618E-01 0.286E-02
   0.957E+02 -.795E+02 -.173E+03   -.953E+02 0.789E+02 0.173E+03   -.398E+00 0.482E+00 0.186E+00   -.281E-01 0.817E-01 0.280E-02
   0.303E+02 -.184E+02 0.315E+03   -.311E+02 0.182E+02 -.315E+03   0.777E+00 0.261E+00 -.664E-01   -.554E-01 -.354E-01 0.116E-01
   0.298E+02 0.610E+02 0.662E+03   -.300E+02 -.608E+02 -.661E+03   0.973E+00 0.166E+00 -.163E+00   0.462E-01 -.411E-03 0.486E-01
   0.616E+02 0.837E+02 -.881E+02   -.610E+02 -.836E+02 0.876E+02   -.604E+00 -.148E+00 0.512E+00   0.333E-01 -.238E-01 -.628E-01
   0.428E+02 0.175E+02 0.264E+03   -.434E+02 -.172E+02 -.264E+03   0.567E+00 -.304E+00 -.122E+00   -.720E-03 -.363E-01 0.232E-01
   0.614E+02 0.993E+01 0.645E+03   -.629E+02 -.959E+01 -.644E+03   0.205E+01 0.867E-02 -.106E+01   -.817E-02 -.169E-01 0.443E-02
   0.163E+03 0.212E+02 -.135E+03   -.164E+03 -.203E+02 0.134E+03   0.964E+00 -.912E+00 0.810E+00   -.471E-01 -.162E-01 -.672E-02
   0.474E+02 0.258E+02 0.267E+03   -.472E+02 -.255E+02 -.267E+03   -.230E+00 -.220E+00 0.159E+00   -.105E-01 -.189E-01 -.211E-01
   0.653E+02 -.241E+02 0.691E+03   -.669E+02 0.234E+02 -.690E+03   0.204E+01 0.117E+00 -.303E+00   -.182E-01 0.102E+00 0.274E-01
   0.104E+03 -.210E+02 -.929E+02   -.105E+03 0.204E+02 0.924E+02   0.620E+00 0.441E+00 0.529E+00   -.196E-01 0.926E-01 -.249E-01
   0.503E+02 -.165E+02 0.203E+03   -.499E+02 0.166E+02 -.203E+03   -.336E+00 -.170E+00 0.557E+00   -.552E-01 -.243E-01 0.259E-01
   -.307E+02 -.296E+02 0.221E+03   0.298E+02 0.291E+02 -.222E+03   0.845E+00 0.432E+00 0.679E+00   0.539E-01 0.718E-01 0.745E-02
   0.413E+01 -.155E+02 0.639E+03   -.310E+01 0.167E+02 -.638E+03   -.181E+01 -.181E+01 -.522E+00   0.134E-01 -.205E-01 -.153E-01
   0.470E+02 -.703E+02 -.269E+02   -.475E+02 0.704E+02 0.241E+02   0.435E+00 -.119E+00 0.277E+01   -.234E-02 -.233E-01 0.183E-01
   -.417E+02 0.339E+02 0.260E+03   0.409E+02 -.336E+02 -.261E+03   0.777E+00 -.293E+00 0.635E+00   -.196E-01 -.699E-01 -.315E-01
   -.654E+01 0.360E+02 0.520E+03   0.794E+01 -.364E+02 -.519E+03   -.197E+01 0.106E+01 -.224E+01   -.788E-01 -.562E-01 0.240E-01
   0.158E+02 0.779E+02 -.274E+03   -.158E+02 -.763E+02 0.274E+03   0.107E+00 -.143E+01 -.250E+00   -.682E-01 -.101E+00 -.185E-01
   0.221E+02 -.559E+02 0.668E+03   -.224E+02 0.565E+02 -.668E+03   0.110E+01 -.107E+01 -.600E-02   -.722E-01 0.465E-01 0.264E-01
   0.217E+02 -.433E+02 -.759E+02   -.211E+02 0.430E+02 0.750E+02   -.498E+00 0.278E+00 0.867E+00   -.673E-01 0.240E-01 -.283E-01
   -.473E+02 -.116E+02 0.255E+03   0.464E+02 0.116E+02 -.255E+03   0.804E+00 0.490E-01 0.334E+00   0.112E+00 -.523E-01 -.308E-01
   -.124E+01 0.559E+02 0.630E+03   0.104E+01 -.559E+02 -.630E+03   0.962E+00 0.173E+00 -.511E+00   0.936E-01 0.137E+00 -.242E-01
   -.296E+02 0.725E+02 -.103E+03   0.299E+02 -.722E+02 0.103E+03   -.379E+00 -.332E+00 -.188E+00   0.516E-01 0.155E-01 -.378E-01
   -.119E+02 0.122E+02 0.306E+03   0.112E+02 -.120E+02 -.307E+03   0.547E+00 -.133E+00 0.431E+00   0.674E-01 -.591E-01 -.521E-02
   0.506E+02 0.684E+01 0.652E+03   -.522E+02 -.667E+01 -.652E+03   0.201E+01 0.148E+00 -.991E+00   0.111E+00 0.148E-01 -.336E-01
   0.118E+01 0.151E+02 -.830E+02   -.838E-01 -.132E+02 0.811E+02   -.111E+01 -.192E+01 0.195E+01   0.182E-01 0.819E-03 -.188E-01
   -.243E+02 0.244E+02 0.236E+03   0.242E+02 -.243E+02 -.237E+03   0.233E-01 -.301E-01 0.220E+00   0.931E-01 -.825E-01 -.113E+00
   0.160E+02 -.140E+02 0.626E+03   -.174E+02 0.138E+02 -.626E+03   0.188E+01 -.439E+00 0.123E+00   0.688E-01 0.326E-01 -.176E-01
   0.293E+02 -.225E+02 -.121E+03   -.293E+02 0.219E+02 0.120E+03   -.125E-01 0.543E+00 0.221E+00   0.356E-01 0.283E-01 -.694E-02
   0.287E+02 -.260E+02 0.289E+03   -.282E+02 0.260E+02 -.290E+03   -.451E+00 -.799E-01 0.534E+00   -.144E-01 0.282E-01 0.284E-01
   -.771E+02 -.437E+02 0.250E+03   0.761E+02 0.431E+02 -.250E+03   0.929E+00 0.582E+00 0.557E+00   0.467E-01 0.495E-01 0.532E-02
   -.120E+02 -.116E+02 0.630E+03   0.130E+02 0.128E+02 -.629E+03   -.193E+01 -.189E+01 -.937E+00   0.716E-01 -.272E-01 -.335E-01
   -.584E+02 -.616E+02 -.672E+02   0.596E+02 0.612E+02 0.676E+02   -.124E+01 0.427E+00 -.342E+00   0.396E-01 -.294E-02 0.206E-01
   -.113E+03 0.319E+02 0.199E+03   0.113E+03 -.313E+02 -.199E+03   0.631E+00 -.611E+00 0.135E+00   -.354E-01 0.466E-01 -.123E+00
   0.263E+02 0.383E+02 0.611E+03   -.248E+02 -.387E+02 -.609E+03   -.232E+01 0.107E+01 -.256E+01   -.135E-01 -.670E-01 -.125E-01
   0.191E+02 0.361E+02 -.509E+02   -.194E+02 -.365E+02 0.485E+02   0.313E+00 0.390E+00 0.233E+01   -.481E-02 -.262E-01 0.176E-02
   -.356E+02 -.519E+02 0.591E+03   0.354E+02 0.525E+02 -.591E+03   0.101E+01 -.115E+01 -.283E+00   -.184E-01 0.155E-01 -.174E-02
   -.924E+02 -.795E+02 -.161E+03   0.928E+02 0.793E+02 0.161E+03   -.491E+00 0.249E+00 0.307E+00   0.150E-02 0.358E-01 -.258E-01
   -.603E+01 -.294E+02 0.192E+03   0.530E+01 0.294E+02 -.192E+03   0.816E+00 0.948E-01 0.186E-01   -.745E-01 -.419E-01 0.118E-02
   -.111E+02 0.651E+02 0.562E+03   0.112E+02 -.650E+02 -.562E+03   0.515E+00 0.517E-01 -.303E+00   -.127E-01 0.582E-01 0.174E-01
   -.978E+01 0.881E+02 -.246E+03   0.986E+01 -.876E+02 0.246E+03   -.983E-01 -.683E+00 -.973E-02   0.175E-01 0.178E+00 0.161E-01
   -.469E+02 0.506E+01 0.204E+03   0.463E+02 -.493E+01 -.205E+03   0.640E+00 -.120E+00 0.421E+00   -.414E-01 -.127E-01 -.219E-01
   0.110E+02 0.114E+02 0.568E+03   -.125E+02 -.113E+02 -.568E+03   0.194E+01 0.168E+00 -.709E+00   -.375E-02 0.403E-01 0.307E-01
   -.106E+02 0.327E+02 -.264E+03   0.107E+02 -.322E+02 0.263E+03   -.228E+00 -.561E+00 0.173E+00   0.144E+00 0.239E-01 -.389E-01
   -.238E+02 0.263E+02 0.170E+03   0.241E+02 -.258E+02 -.170E+03   -.283E+00 -.326E+00 0.260E+00   0.714E-02 -.952E-01 0.644E-01
   0.285E+02 -.159E+02 0.597E+03   -.300E+02 0.156E+02 -.597E+03   0.184E+01 -.300E+00 -.563E-01   -.667E-01 0.914E-02 -.224E-02
   0.128E+03 -.127E+02 -.243E+03   -.128E+03 0.122E+02 0.243E+03   0.151E+00 0.523E+00 0.213E+00   -.653E-01 0.132E-01 0.180E-02
   -.567E+02 -.283E+02 0.205E+03   0.569E+02 0.284E+02 -.205E+03   -.272E+00 -.142E-01 0.463E+00   0.505E-01 -.587E-01 -.377E-01
   -.112E+03 -.248E+02 0.943E+02   0.112E+03 0.243E+02 -.950E+02   0.409E+00 0.502E+00 0.758E+00   -.185E-01 -.145E-01 -.364E-01
   -.451E+02 -.166E+02 0.543E+03   0.462E+02 0.178E+02 -.543E+03   -.190E+01 -.186E+01 -.944E+00   -.532E-01 -.211E-01 0.174E-01
   -.119E+03 -.104E+03 -.243E+03   0.120E+03 0.103E+03 0.244E+03   -.926E+00 0.170E+01 -.522E+00   -.455E-01 -.295E-01 -.292E-01
   -.532E+02 0.238E+02 0.135E+03   0.525E+02 -.234E+02 -.136E+03   0.772E+00 -.446E+00 0.206E+00   -.136E+00 0.532E-01 0.801E-01
   -.265E+02 0.379E+02 0.528E+03   0.279E+02 -.383E+02 -.527E+03   -.223E+01 0.102E+01 -.248E+01   -.692E-02 -.511E-01 -.221E-03
   -.116E+03 0.502E+02 -.123E+03   0.117E+03 -.496E+02 0.124E+03   -.311E+00 -.569E+00 -.862E+00   0.770E-01 0.125E-01 -.502E-01
   -.150E+02 0.781E+01 -.247E+03   0.246E+02 -.942E+01 0.248E+03   -.930E+01 0.203E+01 -.139E+01   -.550E-03 -.182E-02 0.158E-02
   -.452E+02 -.183E+01 -.300E+02   0.472E+02 0.179E+01 0.195E+02   -.173E+01 0.842E-01 0.107E+02   -.480E-02 0.194E-02 -.922E-02
   0.388E+02 -.432E+02 -.257E+03   -.323E+02 0.463E+02 0.264E+03   -.656E+01 -.308E+01 -.683E+01   -.570E-02 -.655E-02 0.951E-02
   0.499E+02 0.564E+01 -.160E+03   -.571E+02 -.667E+01 0.154E+03   0.711E+01 0.102E+01 0.605E+01   0.874E-02 -.102E-02 0.131E-02
   -.865E+02 -.422E+00 -.245E+03   0.842E+02 0.437E+00 0.255E+03   0.257E+01 0.112E+00 -.108E+02   0.118E-02 -.321E-03 0.143E-01
   0.776E+02 0.101E+02 -.390E+03   -.804E+02 -.120E+02 0.401E+03   0.280E+01 0.188E+01 -.116E+02   -.389E-03 -.198E-02 0.344E-02
   0.184E+03 -.304E+01 -.247E+03   -.188E+03 0.276E+01 0.238E+03   0.273E+01 0.225E+00 0.104E+02   0.248E-02 -.734E-03 0.336E-02
   0.300E+01 0.660E+00 -.251E+03   0.310E+01 -.654E+00 0.260E+03   -.524E+01 0.118E-01 -.985E+01   -.100E-01 -.142E-02 0.166E-01
   -.721E+01 -.544E+02 -.229E+03   0.983E+01 0.631E+02 0.223E+03   -.264E+01 -.873E+01 0.518E+01   -.270E-02 -.364E-02 -.600E-02
   -.164E+03 -.392E+02 -.183E+03   0.171E+03 0.481E+02 0.187E+03   -.647E+01 -.885E+01 -.338E+01   0.103E-01 -.347E-02 -.224E-01
   -.658E+02 -.550E+01 -.157E+03   0.569E+02 0.514E+01 0.155E+03   0.727E+01 0.102E+01 0.227E+01   0.383E-02 0.121E-02 -.533E-02
   0.640E+01 0.289E+02 -.251E+03   -.361E+01 -.372E+02 0.253E+03   -.280E+01 0.828E+01 -.176E+01   0.703E-03 0.426E-02 0.235E-01
   -.139E+02 -.200E+01 -.248E+03   0.231E+02 0.192E+01 0.251E+03   -.863E+01 0.597E-01 -.278E+01   0.259E-03 0.878E-03 0.130E-02
   -.490E+02 0.776E-01 -.309E+02   0.510E+02 -.880E-01 0.202E+02   -.174E+01 0.309E-02 0.108E+02   -.335E-02 0.218E-02 -.831E-02
   0.572E+02 0.348E+02 -.163E+03   -.568E+02 -.411E+02 0.154E+03   -.371E+00 0.633E+01 0.862E+01   0.210E-02 0.125E-01 -.785E-03
   0.311E+02 0.180E+01 -.173E+03   -.408E+02 -.116E+01 0.171E+03   0.974E+01 -.640E+00 0.145E+01   0.593E-02 0.299E-02 -.315E-03
   -.883E+02 -.277E+01 -.245E+03   0.860E+02 0.267E+01 0.255E+03   0.256E+01 0.339E-01 -.109E+02   -.244E-03 0.210E-02 0.113E-01
   0.706E+02 -.297E+02 -.377E+03   -.724E+02 0.365E+02 0.385E+03   0.179E+01 -.686E+01 -.826E+01   -.144E-02 0.289E-02 0.371E-02
   0.196E+03 -.183E+01 -.241E+03   -.200E+03 0.196E+01 0.231E+03   0.307E+01 -.132E+00 0.107E+02   0.178E-02 0.239E-02 0.311E-02
   0.196E+01 -.143E+01 -.252E+03   0.414E+01 0.143E+01 0.261E+03   -.524E+01 0.272E-01 -.995E+01   -.751E-02 0.137E-02 0.136E-01
   -.492E+01 0.748E+01 -.235E+03   0.150E+02 -.952E+01 0.238E+03   -.101E+02 0.201E+01 -.348E+01   -.374E-02 0.232E-02 -.203E-02
   -.157E+03 0.146E+02 -.223E+03   0.161E+03 -.184E+02 0.233E+03   -.453E+01 0.384E+01 -.989E+01   0.666E-02 -.496E-02 -.118E-01
   -.655E+02 -.359E+00 -.153E+03   0.570E+02 0.356E+00 0.147E+03   0.740E+01 -.142E+00 0.583E+01   0.266E-02 0.297E-02 -.600E-02
   0.399E+02 -.101E+02 -.205E+03   -.463E+02 0.104E+02 0.197E+03   0.641E+01 -.348E+00 0.792E+01   -.404E-02 0.120E-01 0.257E-02
   -.123E+02 -.424E+00 -.251E+03   0.217E+02 0.957E+00 0.253E+03   -.881E+01 -.710E+00 -.201E+01   -.164E-03 0.203E-02 0.197E-02
   -.508E+02 0.129E+01 -.324E+02   0.529E+02 -.124E+01 0.219E+02   -.180E+01 -.805E-01 0.106E+02   -.378E-02 -.155E-02 -.130E-01
   0.926E+02 0.162E+02 -.198E+03   -.863E+02 -.157E+02 0.190E+03   -.626E+01 -.449E+00 0.755E+01   -.155E-01 -.231E-02 -.511E-02
   0.371E+02 -.717E+01 -.177E+03   -.441E+02 0.948E+01 0.173E+03   0.698E+01 -.230E+01 0.428E+01   0.575E-02 0.107E-02 -.242E-02
   -.885E+02 0.229E+00 -.246E+03   0.861E+02 -.221E+00 0.257E+03   0.259E+01 -.412E-02 -.110E+02   0.695E-03 0.232E-03 0.111E-01
   0.682E+02 0.235E+02 -.402E+03   -.744E+02 -.264E+02 0.411E+03   0.622E+01 0.291E+01 -.933E+01   -.675E-03 0.198E-02 -.873E-03
   0.190E+03 -.109E+01 -.241E+03   -.195E+03 0.157E+01 0.231E+03   0.297E+01 -.380E+00 0.108E+02   0.223E-02 0.681E-03 0.431E-02
   0.205E+01 -.571E+00 -.255E+03   0.411E+01 0.610E+00 0.264E+03   -.533E+01 -.346E-01 -.990E+01   -.886E-02 0.145E-02 0.143E-01
   0.704E+01 0.203E+02 -.270E+03   0.117E+01 -.223E+02 0.275E+03   -.822E+01 0.199E+01 -.543E+01   -.529E-02 0.553E-02 -.835E-02
   -.165E+03 0.856E+01 -.184E+03   0.170E+03 -.101E+02 0.194E+03   -.484E+01 0.156E+01 -.956E+01   0.788E-02 0.621E-02 -.136E-01
   -.552E+02 0.378E+01 -.152E+03   0.463E+02 -.365E+01 0.147E+03   0.776E+01 -.287E+00 0.495E+01   0.346E-02 -.890E-03 -.996E-02
   0.353E+02 0.179E+02 -.144E+03   -.461E+02 -.181E+02 0.142E+03   0.108E+02 0.152E+00 0.240E+01   -.542E-03 -.544E-02 -.429E-02
   -.149E+02 -.468E+01 -.246E+03   0.247E+02 0.596E+01 0.247E+03   -.962E+01 -.150E+01 0.397E-01   -.556E-03 -.106E-02 0.217E-02
   -.485E+02 0.894E-01 -.333E+02   0.505E+02 -.692E-01 0.228E+02   -.174E+01 -.112E-01 0.106E+02   -.517E-02 -.262E-02 -.129E-01
   0.638E+02 -.227E+02 -.259E+03   -.603E+02 0.294E+02 0.261E+03   -.349E+01 -.664E+01 -.258E+01   -.144E-01 -.464E-02 0.657E-03
   0.502E+02 -.363E+01 -.184E+03   -.599E+02 0.369E+01 0.182E+03   0.968E+01 -.706E-01 0.168E+01   0.948E-02 -.291E-02 -.141E-02
   -.867E+02 0.252E+01 -.246E+03   0.844E+02 -.243E+01 0.256E+03   0.241E+01 -.164E+00 -.108E+02   0.179E-02 -.200E-02 0.153E-01
   0.555E+02 -.123E+02 -.374E+03   -.640E+02 0.146E+02 0.379E+03   0.848E+01 -.228E+01 -.559E+01   -.963E-03 -.356E-02 0.203E-02
   0.184E+03 0.714E+01 -.238E+03   -.189E+03 -.736E+01 0.229E+03   0.320E+01 0.173E+00 0.107E+02   0.282E-02 -.231E-02 0.448E-02
   0.326E+01 0.101E+01 -.254E+03   0.290E+01 -.100E+01 0.263E+03   -.529E+01 -.563E-02 -.986E+01   -.113E-01 -.146E-02 0.177E-01
   0.230E+02 0.145E+02 -.256E+03   -.206E+02 -.184E+02 0.258E+03   -.235E+01 0.394E+01 -.284E+01   -.734E-02 -.354E-02 -.116E-01
   -.161E+03 0.615E+01 -.187E+03   0.164E+03 -.635E+01 0.198E+03   -.316E+01 0.196E+00 -.108E+02   0.132E-01 0.150E-02 -.215E-01
   -.443E+02 0.310E+01 -.155E+03   0.355E+02 -.322E+01 0.150E+03   0.725E+01 -.351E+00 0.514E+01   0.453E-02 -.331E-02 -.845E-02
   0.199E+02 -.153E+02 -.248E+03   -.253E+02 0.212E+02 0.253E+03   0.546E+01 -.593E+01 -.532E+01   0.223E-02 -.124E-01 0.102E-01
   0.213E+03 0.240E+01 -.334E+03   -.213E+03 -.231E+01 0.338E+03   0.921E+00 -.213E+00 -.564E+01   0.452E-02 -.386E-02 0.484E-02
   0.133E+03 0.121E+02 -.252E+03   -.137E+03 -.128E+02 0.251E+03   0.408E+01 0.706E+00 0.105E+01   0.431E-02 -.239E-02 0.223E-02
   0.715E+02 0.175E+00 -.287E+03   -.757E+02 -.178E+00 0.286E+03   0.345E+01 -.415E-01 0.430E+00   -.878E-02 -.636E-03 0.119E-01
   0.110E+03 0.238E+02 -.140E+03   -.113E+03 -.256E+02 0.138E+03   0.273E+01 0.187E+01 0.202E+01   -.820E-02 -.415E-02 -.151E-01
   -.318E+02 -.148E+01 -.287E+03   0.313E+02 0.154E+01 0.290E+03   -.586E-01 -.105E+00 -.351E+01   -.721E-02 0.246E-02 0.185E-01
   0.941E+02 -.139E+02 -.373E+03   -.971E+02 0.131E+02 0.371E+03   0.294E+01 0.797E+00 0.162E+01   -.352E-02 -.827E-03 0.313E-02
   -.119E+03 0.153E+02 -.279E+03   0.120E+03 -.175E+02 0.276E+03   -.726E+00 0.223E+01 0.315E+01   0.220E-01 -.442E-01 -.428E-01
   -.124E+03 -.458E+01 -.230E+03   0.129E+03 0.491E+01 0.231E+03   -.429E+01 -.337E+00 -.706E+00   0.254E-02 -.112E-02 -.618E-02
   -.182E+03 -.216E+02 -.341E+03   0.186E+03 0.218E+02 0.345E+03   -.191E+01 -.220E+00 -.390E+01   0.695E-02 -.148E-02 -.132E-02
   -.267E+02 0.192E+02 -.290E+03   0.283E+02 -.175E+02 0.289E+03   -.165E+01 -.164E+01 0.739E+00   0.167E-01 -.200E-01 0.254E-01
   -.681E+02 0.361E+00 -.630E+02   0.684E+02 -.399E+00 0.600E+02   -.115E+00 -.462E-04 0.372E+01   0.400E-02 0.124E-03 -.131E-01
   0.406E+02 -.473E+02 -.307E+03   -.406E+02 0.464E+02 0.306E+03   0.234E-01 0.883E+00 0.732E+00   -.239E-01 -.836E-02 0.199E-01
   -.213E+03 -.466E+01 -.298E+03   0.216E+03 0.471E+01 0.301E+03   -.276E+01 -.944E-01 -.211E+01   0.641E-02 0.111E-02 0.103E-01
   0.502E+02 -.103E+02 -.365E+03   -.462E+02 0.103E+02 0.364E+03   -.399E+01 -.680E-01 0.849E+00   0.233E-02 0.313E-03 0.688E-02
   -.370E+02 -.314E+02 -.177E+03   0.354E+02 0.328E+02 0.174E+03   0.159E+01 -.141E+01 0.309E+01   0.280E-01 -.404E-02 -.723E-02
   -.987E+01 -.226E+01 -.971E+02   0.694E+01 0.231E+01 0.952E+02   0.197E+01 -.901E-01 0.278E+01   -.147E-01 -.482E-03 -.934E-02
   0.146E+03 0.319E+02 -.326E+03   -.149E+03 -.335E+02 0.326E+03   0.264E+01 0.155E+01 -.149E+00   -.224E-01 -.170E-01 -.208E-02
   0.583E+02 0.760E+00 -.384E+03   -.579E+02 -.449E+00 0.388E+03   0.761E+00 -.582E+00 -.487E+01   0.209E-02 -.148E-02 0.703E-02
   0.220E+03 -.585E+01 -.330E+03   -.221E+03 0.581E+01 0.335E+03   0.109E+01 0.941E-01 -.587E+01   0.334E-02 0.194E-02 0.372E-02
   0.142E+03 -.740E+01 -.261E+03   -.146E+03 0.843E+01 0.260E+03   0.418E+01 -.105E+01 0.886E+00   0.339E-02 0.168E-02 0.153E-02
   0.718E+02 -.998E+00 -.290E+03   -.760E+02 0.995E+00 0.289E+03   0.342E+01 -.204E-01 0.414E+00   -.823E-02 0.281E-02 0.113E-01
   0.133E+03 -.823E+01 -.169E+03   -.137E+03 0.892E+01 0.166E+03   0.468E+01 -.723E+00 0.206E+01   -.852E-02 0.101E-01 -.125E-01
   -.332E+02 -.147E+01 -.289E+03   0.326E+02 0.151E+01 0.292E+03   -.433E-01 -.623E-01 -.354E+01   -.634E-02 0.148E-02 0.154E-01
   0.536E+02 0.329E+02 -.429E+03   -.542E+02 -.337E+02 0.433E+03   0.635E+00 0.813E+00 -.345E+01   -.196E-02 0.599E-02 0.601E-03
   -.209E+03 -.423E+02 -.248E+03   0.212E+03 0.428E+02 0.246E+03   -.272E+01 -.455E+00 0.237E+01   0.104E-01 0.103E-01 -.116E-01
   -.122E+03 0.718E+01 -.237E+03   0.126E+03 -.735E+01 0.238E+03   -.382E+01 0.166E+00 -.118E+01   0.192E-02 0.226E-02 -.456E-02
   -.215E+03 -.700E+01 -.315E+03   0.220E+03 0.719E+01 0.318E+03   -.335E+01 -.122E+00 -.309E+01   0.541E-02 0.262E-02 -.108E-02
   -.627E+02 0.918E-01 -.267E+03   0.664E+02 0.751E+00 0.267E+03   -.369E+01 -.862E+00 0.642E+00   0.126E-01 0.126E-01 0.227E-01
   -.699E+02 -.421E+01 -.639E+02   0.704E+02 0.432E+01 0.609E+02   -.170E+00 -.150E+00 0.372E+01   0.302E-02 0.422E-02 -.942E-02
   0.887E+02 -.613E+01 -.264E+03   -.921E+02 0.792E+01 0.261E+03   0.332E+01 -.180E+01 0.300E+01   -.678E-02 0.120E-01 0.112E-01
   -.215E+03 -.201E+01 -.298E+03   0.219E+03 0.201E+01 0.300E+03   -.281E+01 0.273E-01 -.266E+01   0.541E-02 0.241E-02 0.838E-02
   0.650E+02 0.235E+02 -.419E+03   -.625E+02 -.249E+02 0.423E+03   -.242E+01 0.142E+01 -.350E+01   0.151E-02 0.471E-02 0.183E-02
   -.307E+02 0.414E+01 -.147E+03   0.287E+02 -.474E+01 0.142E+03   0.202E+01 0.600E+00 0.482E+01   0.157E-01 -.514E-03 -.273E-02
   -.114E+02 0.117E+01 -.926E+02   0.827E+01 -.116E+01 0.906E+02   0.223E+01 -.393E-01 0.299E+01   -.115E-01 0.267E-02 -.649E-02
   0.134E+03 -.280E+01 -.299E+03   -.135E+03 0.346E+01 0.297E+03   0.169E+01 -.669E+00 0.179E+01   -.102E-01 -.907E-02 0.280E-01
   0.616E+02 -.220E+01 -.385E+03   -.612E+02 0.210E+01 0.389E+03   0.415E+00 0.205E+00 -.483E+01   0.193E-02 0.341E-02 0.776E-02
   0.220E+03 0.436E+00 -.330E+03   -.221E+03 -.576E+00 0.335E+03   0.113E+01 0.223E+00 -.594E+01   0.377E-02 0.370E-02 0.714E-02
   0.139E+03 0.227E+01 -.270E+03   -.143E+03 -.324E+01 0.269E+03   0.431E+01 0.962E+00 0.905E+00   0.256E-02 0.253E-02 0.469E-03
   0.730E+02 -.152E+00 -.290E+03   -.773E+02 0.134E+00 0.290E+03   0.340E+01 0.576E-02 0.414E+00   -.109E-01 0.676E-03 0.147E-01
   0.142E+03 -.118E+02 -.163E+03   -.146E+03 0.129E+02 0.160E+03   0.400E+01 -.112E+01 0.247E+01   -.144E-01 0.563E-02 -.314E-01
   -.326E+02 0.126E+01 -.290E+03   0.320E+02 -.137E+01 0.293E+03   0.319E-01 0.159E+00 -.356E+01   -.744E-02 -.206E-02 0.189E-01
   0.341E+02 0.161E+02 -.443E+03   -.338E+02 -.163E+02 0.446E+03   -.322E+00 0.244E+00 -.307E+01   -.584E-02 -.840E-03 -.474E-02
   -.208E+03 0.993E+01 -.164E+03   0.210E+03 -.101E+02 0.160E+03   -.240E+01 0.135E+00 0.424E+01   0.285E-01 0.135E-01 -.347E-01
   -.115E+03 -.533E+01 -.248E+03   0.118E+03 0.572E+01 0.250E+03   -.312E+01 -.384E+00 -.199E+01   0.267E-02 0.148E-02 -.719E-02
   -.204E+03 0.857E+01 -.329E+03   0.208E+03 -.868E+01 0.331E+03   -.309E+01 0.979E-01 -.270E+01   0.475E-02 0.181E-02 -.329E-02
   -.212E+02 0.358E+01 -.240E+03   0.245E+02 -.391E+01 0.242E+03   -.327E+01 0.350E+00 -.202E+01   0.379E-02 0.515E-02 0.179E-03
   -.728E+02 0.252E+00 -.606E+02   0.733E+02 -.291E+00 0.577E+02   -.282E+00 0.526E-01 0.376E+01   0.384E-02 0.258E-03 -.129E-01
   0.255E+02 0.758E+01 -.242E+03   -.236E+02 -.476E+01 0.239E+03   -.188E+01 -.283E+01 0.310E+01   -.175E-02 0.161E-02 -.865E-02
   -.212E+03 0.327E+01 -.300E+03   0.216E+03 -.332E+01 0.303E+03   -.284E+01 0.764E-01 -.255E+01   0.779E-02 -.116E-02 0.115E-01
   0.384E+02 0.217E+01 -.423E+03   -.334E+02 -.221E+01 0.423E+03   -.504E+01 0.127E-01 -.499E+00   0.225E-02 -.116E-02 0.427E-03
   -.466E+02 0.108E+02 -.122E+03   0.454E+02 -.105E+02 0.117E+03   0.124E+01 -.293E+00 0.502E+01   0.124E-01 0.536E-02 -.940E-02
   -.146E+02 0.178E+01 -.100E+03   0.115E+02 -.183E+01 0.981E+02   0.221E+01 0.499E-01 0.291E+01   -.114E-01 0.713E-03 -.776E-02
   0.166E+03 0.106E+02 -.205E+03   -.170E+03 -.114E+02 0.203E+03   0.445E+01 0.806E+00 0.247E+01   -.171E-01 0.203E-01 -.727E-02
   0.612E+02 -.175E+01 -.383E+03   -.608E+02 0.140E+01 0.388E+03   0.639E+00 0.660E+00 -.501E+01   0.144E-02 0.120E-02 0.104E-01
   0.215E+03 0.472E+01 -.330E+03   -.216E+03 -.465E+01 0.335E+03   0.882E+00 -.906E-01 -.560E+01   0.468E-02 -.177E-02 0.848E-02
   0.133E+03 -.505E+01 -.263E+03   -.137E+03 0.530E+01 0.262E+03   0.401E+01 -.253E+00 0.111E+01   0.317E-02 -.189E-02 0.763E-03
   0.739E+02 0.208E+01 -.285E+03   -.781E+02 -.208E+01 0.285E+03   0.339E+01 -.165E-01 0.550E+00   -.116E-01 -.295E-02 0.153E-01
   0.138E+03 -.448E+01 -.150E+03   -.142E+03 0.477E+01 0.147E+03   0.409E+01 -.279E+00 0.317E+01   -.131E-01 -.103E-01 -.280E-01
   -.312E+02 0.163E+01 -.288E+03   0.306E+02 -.162E+01 0.291E+03   -.750E-01 -.282E-01 -.351E+01   -.841E-02 -.189E-02 0.217E-01
   -.544E+02 0.127E+01 -.428E+03   0.569E+02 -.243E+01 0.430E+03   -.258E+01 0.118E+01 -.172E+01   -.137E-02 -.381E-02 -.425E-03
   -.233E+03 0.201E+01 -.193E+03   0.236E+03 -.169E+01 0.190E+03   -.307E+01 -.326E+00 0.265E+01   0.219E-01 -.360E-02 -.481E-01
   -.107E+03 0.796E+01 -.267E+03   0.109E+03 -.978E+01 0.270E+03   -.138E+01 0.181E+01 -.354E+01   0.426E-02 -.276E-02 -.970E-02
   -.181E+03 0.164E+02 -.339E+03   0.185E+03 -.163E+02 0.342E+03   -.300E+01 0.128E-01 -.257E+01   0.648E-02 -.290E-02 -.326E-02
   -.134E+02 0.217E+01 -.289E+03   0.156E+02 -.258E+01 0.292E+03   -.221E+01 0.424E+00 -.309E+01   0.735E-02 -.862E-02 0.261E-02
   -.714E+02 0.277E+01 -.599E+02   0.717E+02 -.288E+01 0.570E+02   -.524E-01 0.199E+00 0.363E+01   0.494E-02 -.445E-02 -.176E-01
   0.187E+02 0.111E+02 -.299E+03   -.169E+02 -.128E+02 0.297E+03   -.184E+01 0.175E+01 0.211E+01   -.171E-02 -.940E-02 0.792E-02
   -.209E+03 0.148E+01 -.301E+03   0.212E+03 -.152E+01 0.304E+03   -.254E+01 0.139E+00 -.278E+01   0.886E-02 -.233E-02 0.132E-01
   0.363E+02 -.936E+01 -.377E+03   -.325E+02 0.956E+01 0.377E+03   -.387E+01 -.176E+00 0.362E+00   0.214E-02 -.455E-02 0.570E-02
   -.408E+02 0.902E+01 -.176E+03   0.398E+02 -.101E+02 0.173E+03   0.101E+01 0.106E+01 0.261E+01   0.203E-01 0.608E-03 -.724E-02
   -.104E+02 -.522E+00 -.102E+03   0.739E+01 0.527E+00 0.997E+02   0.212E+01 -.210E-01 0.289E+01   -.143E-01 -.298E-02 -.111E-01
   0.181E+03 -.119E+02 -.221E+03   -.186E+03 0.126E+02 0.219E+03   0.496E+01 -.663E+00 0.218E+01   -.343E-01 -.846E-02 -.168E-01
   0.575E+02 0.375E+01 -.379E+03   -.569E+02 -.356E+01 0.383E+03   0.224E+00 -.353E+00 -.448E+01   0.142E-02 -.316E-02 0.999E-02
 -----------------------------------------------------------------------------------------------
   -.158E+02 0.103E+02 0.614E+02   0.119E-11 0.555E-13 -.109E-10   0.157E+02 -.102E+02 -.606E+02   0.158E+00 -.811E-01 -.805E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.99703      4.47351      1.38736        -0.449263      0.856860     -0.135727
      1.63532      4.69710      5.23680        -0.003292      0.003163      0.005649
      5.87681      3.37558      3.06769         0.005974     -0.006212     -0.001179
      5.95990     10.83101      1.38736        -0.472129     -0.491547      0.504694
      5.74398     10.79253      5.36154         0.004388      0.004872     -0.004914
      1.91238     12.06860      3.31848         0.006769     -0.005747      0.000899
      1.01240      0.63560      1.38736         0.054640     -0.504208      0.817398
      1.03700      0.58223      5.11752         0.004187      0.013391      0.001948
      7.04074      7.13680      3.17595         0.004017      0.009468     -0.003429
      4.96242     14.66892      1.38736         0.035667      0.562171      0.741704
      4.96393     14.84687      5.07149        -0.010248      0.008470      0.009336
      3.04013      8.24480      3.18770        -0.006860     -0.011268      0.007610
      9.94406      4.47351      1.38736        -0.482709      0.881078     -0.437656
      9.83810      4.51103      5.22080        -0.003354      0.014678      0.007836
     13.72258      3.35134      3.09782        -0.006424     -0.001908      0.002636
     13.90669     10.83101      1.38736        -0.566421     -0.325841      0.722441
     13.93102     10.88325      5.40873         0.001462     -0.005905      0.006380
      9.80428     12.13078      3.31597         0.000526     -0.005775      0.003133
      8.95919      0.63560      1.38736         0.159964     -0.515471      0.509705
      8.93357      0.64734      5.10022        -0.008853     -0.007114      0.000235
     14.97190      7.14402      3.16855        -0.001726      0.001213     -0.012258
     12.90921     14.66892      1.38736         0.233250      0.525187      0.896787
     12.83010     14.96987      5.16610        -0.011162      0.007704     -0.009920
     10.99996      8.26078      3.16895        -0.001026     -0.003378      0.005783
     17.89085      4.47351      1.38736        -0.535881      0.805888      0.336665
     17.36536      4.65328      5.46901        -0.003925      0.051859     -0.026890
     21.69234      3.39435      3.08663         0.001228     -0.003216      0.006281
     21.85373     10.83101      1.38736        -0.468111     -0.424521      0.320903
     21.57874     10.82675      5.25967        -0.003673     -0.005583     -0.002621
     17.76884     12.11513      3.36402         0.000592      0.001158     -0.000511
     16.90623      0.63560      1.38736        -0.018318     -0.454135      0.838385
     16.93778      0.63201      5.12279        -0.006479      0.012609      0.005439
     22.91699      7.16544      3.16350         0.004883      0.000856      0.003868
     20.85601     14.66892      1.38736         0.149158      0.637992      0.564553
     20.85254     14.82341      4.98234        -0.008620     -0.001836     -0.001670
     18.89248      8.24431      3.20537         0.011683      0.001681     -0.011120
      1.13547      7.29520      1.35194         0.769679     -0.412347      0.308200
      1.21294      7.30220      4.97300         0.005644     -0.009324     -0.001854
      6.68509      0.57750      3.08992        -0.005173     -0.006790      0.008710
      5.10630      8.19128      1.39955         0.851397      0.301365      0.080990
      5.26781      8.11451      5.09432        -0.000363      0.001900     -0.010855
      2.71188     14.87190      3.17761         0.005666     -0.002687     -0.009032
      2.88406     10.49844      1.50282         0.476287      0.327475     -0.333437
      2.97526     10.45027      5.15305         0.003786      0.014075     -0.002064
      4.92537     12.60591      3.27698        -0.003031     -0.002104     -0.003067
      6.87348      4.99142      1.25465         0.481310     -0.406172      0.140712
      7.04429      4.87512      4.96804        -0.006182     -0.002596      0.006751
      0.92537      2.76129      3.21327         0.005338     -0.012362      0.014091
      3.64043      5.33917      3.28393         0.005208     -0.004582     -0.000763
      4.02475      2.28986      1.12516        -0.764932     -0.698401     -0.341889
      3.82039      2.29318      5.03029        -0.015476     -0.008885      0.005782
      7.61980     10.06967      3.36019         0.007148      0.005549     -0.010788
      0.01963     13.19448      1.62288        -0.653101      0.616688     -1.258703
     23.23886     13.68384      5.74799         0.006783     -0.003230      0.001226
      9.08225      7.30301      1.36482         0.788079     -0.473783      0.341916
      9.26938      7.26933      5.07542         0.014166     -0.002644      0.002809
     14.59705      0.60864      3.11314         0.012218     -0.004150      0.000111
     13.05308      8.19909      1.41243         0.859689      0.326471     -0.203935
     13.24696      8.31044      4.97381         0.004121     -0.002378     -0.011564
     10.69638     14.87835      3.11305         0.000078      0.006386      0.010881
     10.83084     10.50640      1.51570         0.512874      0.333896     -0.249762
     11.00651     10.52161      5.23354         0.005640      0.010671      0.007390
     12.83093     12.59414      3.34444         0.007557      0.010151     -0.002948
     14.82049      4.99937      1.26730         0.475507     -0.579692      0.295887
     14.75299      4.97199      4.96973        -0.013642      0.008804     -0.008721
      8.89526      2.74285      3.16295         0.009620      0.001330     -0.000221
     11.62321      5.37210      3.22893         0.000868     -0.010483     -0.002112
     11.97153      2.29767      1.13804        -0.828038     -0.703771     -0.550331
     11.77680      2.20222      5.09363        -0.007809      0.003505      0.000898
     15.63182     10.14210      3.36005         0.003244      0.004979     -0.008072
      7.96641     13.20229      1.63576        -0.802245      0.533760     -1.394228
      7.86917     13.05757      5.34302        -0.009993      0.011403     -0.010619
     17.02903      7.31097      1.37770         0.826752     -0.475108      0.155410
     17.10471      7.28514      5.00711        -0.003686      0.043072     -0.004892
     22.55380      0.62612      3.12139         0.008527     -0.005779     -0.002566
     20.99986      8.20705      1.42531         0.665835      0.220737     -0.073750
     21.08902      8.24032      4.99272         0.001452     -0.001983     -0.009835
     18.62027     14.85557      3.12272         0.000221     -0.001162     -0.011857
     18.77786     10.51420      1.52835         0.478340      0.297878     -0.119332
     18.91465     10.81809      5.40300         0.004182      0.031013      0.014113
     20.81575     12.61173      3.21837         0.009982      0.001055     -0.010451
     22.76728      5.00718      1.28018         0.348595     -0.562695      0.243168
     22.77971      4.90064      5.01242        -0.013986     -0.003213     -0.008678
     16.81488      2.76033      3.23245         0.003790      0.007156      0.002599
     19.43196      5.24273      3.41536         0.007308     -0.002369     -0.003207
     19.91831      2.30563      1.15092        -0.829944     -0.666799     -0.500032
     19.56282      1.75205      5.49150         0.009543     -0.023644     -0.002393
     23.50831     10.14219      3.38109         0.000554      0.001928     -0.007901
     15.91319     13.21025      1.64841        -0.864672      0.594936     -1.434622
     15.40219     13.54711      5.45415        -0.001871      0.011188      0.006631
     13.63776      0.01485     13.71628         0.318043      0.416059      0.136222
     19.44929      1.92791     13.40509         0.325629      0.052196      0.108058
      4.17937      2.09395      7.49602        -0.015683     -0.001319     -0.011359
     12.58542      1.96489     10.47822         0.005019     -0.012082     -0.004660
     21.54307      0.01485     16.24398         0.226021      0.127195     -0.279011
      6.81490      0.08094     12.02427        -0.001173     -0.002097     -0.033271
     10.35791      1.92791     14.27863        -1.561481     -0.054821      0.901519
     17.25891      0.01485     16.28676         0.854643      0.015692     -0.596540
      2.37414     15.18579     11.22497        -0.025746     -0.015932      0.025083
     15.98167     15.12695      9.80275         0.011732      0.000196      0.016097
     23.73368      1.92791     13.36231        -1.644412      0.651237     -0.141510
      9.10567      2.43101      7.91569        -0.001707     -0.016317     -0.000747
     13.63136      3.84098     13.71628         0.640660     -0.012159     -0.004099
     19.44288      5.75404     13.40509         0.322987     -0.005146      0.123712
      4.62184      6.03856      7.99586        -0.005277      0.014802     -0.030407
     12.78590      5.73071     10.29426        -0.009858     -0.000057     -0.003395
     21.53667      3.84098     16.24398         0.275323     -0.062616     -0.345124
      6.70464      3.46784     10.90412        -0.002859     -0.023694      0.005515
     10.35150      5.75404     14.27863        -1.517995      0.001217      1.175663
     17.25251      3.84098     16.28676         0.855040      0.028983     -0.630181
      1.77129      3.68188     10.54268        -0.034723     -0.028093     -0.016472
     16.21198      3.69449      9.34207        -0.004259     -0.002654     -0.008212
     23.72728      5.75404     13.36231        -1.113055     -0.143296      0.313012
      8.81085      6.23495      8.27514         0.015670      0.002346     -0.003308
     13.62495      7.66710     13.71628         0.671167     -0.174796      0.012773
     19.43648      9.58017     13.40509         0.300355     -0.029805      0.112459
      4.05041      9.67065      8.11213        -0.009984     -0.001712     -0.012974
     12.69406      9.47956     10.37010        -0.012398      0.005599      0.001110
     21.53026      7.66710     16.24398         0.239613      0.004513     -0.304961
      6.57893      7.71009     10.96838         0.020190     -0.007585     -0.023645
     10.34509      9.58017     14.27863        -1.667064      0.103467      1.016313
     17.24610      7.66710     16.28676         0.820565      0.006448     -0.594818
      2.15610      7.58245     10.82700        -0.016024      0.027414     -0.011932
     16.19579      7.70027      9.79341         0.002701      0.004269      0.006798
     23.72087      9.58017     13.36231        -1.108748     -0.156122     -0.031560
      9.37665      9.68446      6.92559        -0.008801     -0.016917      0.013780
     13.61855     11.49323     13.71628         0.230128     -0.220625      0.447369
     19.43007     13.40630     13.40509         0.346138      0.006368      0.078417
      4.73115     13.31378      7.97395        -0.001653     -0.019143      0.002545
     12.67607     13.38559     10.04698         0.000011     -0.010189      0.005649
     21.52386     11.49323     16.24398         0.170122     -0.073674     -0.304919
      6.50358     11.58489     10.81251         0.017246     -0.005175     -0.002869
     10.33869     13.40630     14.27863        -1.559317     -0.049744      1.106960
     17.23970     11.49323     16.28676         0.855759      0.004617     -0.602119
      2.31762     11.59977     10.97882         0.016085      0.005053      0.019559
     16.18666     11.37634      9.71287         0.000103     -0.006334      0.005413
     23.71447     13.40630     13.36231        -1.488084     -0.472101      0.200497
      8.62422     13.41013      7.81232         0.009508     -0.011754     -0.005672
      9.78297      0.01485     15.96867         0.014748     -0.126208     -1.110022
     11.67808     15.26178     12.15041        -0.008106      0.002298      0.004889
     15.72061      1.92791     15.92727        -0.824166     -0.044580     -0.025824
      0.01450      2.02465     10.60338         0.029975     -0.010440      0.004271
     19.59829      1.92791     16.06941        -0.646820     -0.037848     -0.787662
      5.21749      1.38440     10.62155        -0.007769      0.031573     -0.013639
     16.56599      2.37120      7.23818        -0.020701     -0.002954     -0.012158
     14.62408      1.92207     11.82727         0.004836     -0.000990     -0.011945
      1.43113      0.01485     13.72203         1.848668     -0.018994      0.239295
     10.66130     14.76791      6.92628         0.004685      0.014058      0.002368
     21.39431      0.01485     13.57966         0.275271     -0.037237      0.724587
      6.69703      0.61880      6.86257         0.002633     -0.001911      0.010788
     23.27308      1.92791     16.03031         0.614165     -0.042742      0.102566
      8.53547      1.76061     11.35865        -0.030247     -0.023137      0.013298
     13.80566      0.01204      8.60387         0.005911     -0.004421      0.021276
     17.71928      0.01485     13.61899        -0.982335     -0.034045      0.832672
      2.85191     15.24947      7.19303        -0.004313     -0.005839      0.025103
     12.53455      1.92791     15.28626         1.124956     -0.271983     -0.175568
      9.77657      3.84098     15.96867         0.089284      0.060689     -1.156735
     11.64754      3.82657     12.19306        -0.009850     -0.010309     -0.000740
     15.71421      5.75404     15.92727        -0.811045     -0.019959     -0.024551
      0.37521      5.74901     10.40809         0.013584     -0.026401     -0.006182
     19.59188      5.75404     16.06941        -0.647918     -0.012769     -0.814319
      4.51236      5.40775     10.30736         0.006193     -0.003050      0.033233
     17.10491      5.73241      8.23782         0.004227      0.016787      0.005258
     14.72452      5.70917     11.81398         0.003892      0.001472     -0.024736
      1.42472      3.84098     13.72203         1.241375      0.070337     -0.152360
     10.66459      4.46091      7.94949        -0.013007     -0.006587      0.002261
     21.38790      3.84098     13.57966         0.310738     -0.032146      0.777428
      7.06654      3.79054      8.41711        -0.027639     -0.004834      0.019660
     23.26668      5.75404     16.03031         0.682837      0.027862     -0.352223
      8.61837      6.12324     10.75967        -0.002369     -0.017274      0.002033
     13.79502      3.85267      8.78953        -0.021642      0.001179     -0.007474
     17.71287      3.84098     13.61899        -0.943878     -0.031591      0.904418
      1.99619      3.53666      7.77569        -0.046250     -0.017069     -0.006782
     12.52815      5.75404     15.28626         0.815989      0.109625     -0.310288
      9.77016      7.66710     15.96867         0.114955      0.086803     -1.211971
     11.69032      7.71186     12.17469        -0.009998     -0.002516      0.004381
     15.70780      9.58017     15.92727        -0.823778     -0.011732     -0.014336
      0.54940      9.44680     10.49994         0.003001     -0.011284      0.019758
     19.58548      9.58017     16.06941        -0.599226      0.038484     -0.778224
      4.35881      9.59172     10.59882         0.008719     -0.019759     -0.014532
     16.92575      9.51888      8.20835        -0.018494      0.001344     -0.014330
     14.77810      9.55902     11.72987        -0.011967      0.003978      0.004241
      1.41832      7.66710     13.72203         1.234232     -0.003876      0.129582
     10.57456      8.09419      8.36762         0.012040      0.016881     -0.007023
     21.38150      7.66710     13.57966         0.244917      0.013845      0.787202
      6.37764      7.85814      8.44302        -0.000871     -0.015491     -0.011983
     23.26027      9.58017     16.03031         0.675303      0.026742     -0.233548
      8.10116      9.73675     11.15970         0.003102     -0.024118      0.001663
     13.91358      7.62397      8.80676        -0.011420     -0.000649      0.005991
     17.70646      7.66710     13.61899        -0.931092      0.002984      0.872761
      2.53184      7.61317      8.16524        -0.024071     -0.007197     -0.015474
     12.52174      9.58017     15.28626         1.059950      0.314586     -0.237610
      9.76375     11.49323     15.96867         0.065737     -0.021320     -1.141471
     11.77584     11.54724     12.10144        -0.017174     -0.005351      0.012972
     15.70140     13.40630     15.92727        -0.830234     -0.021727      0.000559
      0.61258     13.53217     10.56799         0.035513     -0.000377      0.000073
     19.57907     13.40630     16.06941        -0.637010     -0.017943     -0.771854
      4.04142     13.49609     11.87149        -0.007061      0.017149     -0.032192
     17.19987     13.39756      8.54590         0.011033     -0.006240      0.016622
     14.77721     13.51889     11.42844        -0.003168     -0.011501      0.012748
      1.41191     11.49323     13.72203         1.205487      0.067527      0.257810
     10.10208     11.53160      8.48333        -0.000409      0.008225     -0.009386
     21.37509     11.49323     13.57966         0.303681      0.084581      0.706885
      6.54677     11.42218      8.20052         0.002395     -0.005884      0.003540
     23.25387     13.40630     16.03031         0.788576      0.101794     -0.305813
      8.12567     13.56311     10.87610         0.014589      0.013441      0.001566
     13.87929     11.46579      8.60322        -0.009935     -0.002165      0.006946
     17.70006     11.49323     13.61899        -0.945423     -0.019522      0.868423
      2.65261     11.81695      8.31111         0.008008     -0.024637      0.021378
     12.51534     13.40630     15.28626         0.841268     -0.162216     -0.214479
 -----------------------------------------------------------------------------------
    total drift:                                0.004646      0.009218     -0.005204


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1095.86441457 eV

  energy  without entropy=    -1089.72859930  energy(sigma->0) =    -1092.79650694
 


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


    POTLOK:  cpu time      0.4754: real time      0.4978


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


 stress matrix after NEB project (eV)
     -2.46008     -0.14522      4.13645
     -0.14522     -2.62065     -0.30993
      4.13646     -0.30993    -46.69996
  FORCES: max atom, RMS     0.058548    0.015932
  FORCE total and by dimension    0.230873    0.051859
  Stress total and by dimension   47.204455   46.699957
     LOOP+:  cpu time   4356.1216: real time   4363.7901
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   124089. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      61521. kBytes
   fftplans  :       3775. kBytes
   grid      :       5864. kBytes
   one-center:        688. kBytes
   wavefun   :      22241. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     4407.952
                            User time (sec):     4322.735
                          System time (sec):       85.217
                         Elapsed time (sec):     4422.506
  
                   Maximum memory used (kb):      482228.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       588649
                          Major page faults:           18
                 Voluntary context switches:        54592
