 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Sep 15 2022 14:38:32) complex          
  
 executed on             LinuxIFC date 2023.02.14  14:57:16
 running on   96 total cores
 distrk:  each k-point on   96 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   8 cores,   12 groups


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


 INCAR:
 POTCAR:   PAW_GGA W 21Dec2000                    
 POTCAR:   PAW_GGA H 07Jul1998                    
 POTCAR:   PAW_GGA W 21Dec2000                    
   VRHFIN =W : 6s5d                                                             
   LEXCH  = 91                                                                  
   EATOM  =   205.1475 eV,   15.0779 Ry                                         
                                                                                
   TITEL  = PAW_GGA W 21Dec2000                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.330    partial core radius                                     
   POMASS =  183.850; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    2.750    outmost cutoff radius                                   
   RWIGS  =    2.750; RWIGS  =    1.455    wigner-seitz radius (au A)           
   ENMAX  =  223.072; ENMIN  =  167.304 eV                                      
   RCLOC  =    2.147    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  373.438                                                            
   DEXC   =    -.031                                                            
   RMAX   =    3.087    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.886    core radius for depl-charge                             
   QCUT   =   -4.049; QGAM   =    8.098    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     2   .000     23  2.500                                                     
     2   .000     23  2.500                                                     
     0   .000     23  2.500                                                     
     0   .000     23  2.500                                                     
     1   .200     23  2.750                                                     
     1  2.000     23  2.750                                                     
     3   .000      7   .000                                                     
  local pseudopotential read in
  partial core-charges read in
  atomic valenz-charges 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=           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  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:   PAW_GGA H 07Jul1998                    
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = 91                                                                  
   EATOM  =    12.5313 eV,     .9210 Ry                                         
                                                                                
   TITEL  = PAW_GGA H 07Jul1998                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =     .000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =     .700; RWIGS  =     .370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =     .701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    2.174    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    core radius for depl-charge                             
   QCUT   =   -5.749; QGAM   =   11.498    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     0   .000     23  1.100                                                     
     0   .500     23  1.100                                                     
     1  -.300     23  1.100                                                     
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 13.61
 optimisation between [QCUT,QGAM] = [ 11.43, 22.86] = [ 36.58,146.31] Ry 
 Optimized for a Real-space Cutoff    1.56 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   2     10    11.429     3.599    0.58E-05    0.18E-04    0.68E-07
   2     10    11.429    52.101    0.22E-03    0.65E-03    0.11E-05
   0     11    11.429    21.657    0.14E-04    0.52E-05    0.64E-08
   0     11    11.429    67.324    0.35E-04    0.62E-04    0.21E-06
   1     10    11.429     8.355    0.27E-04    0.28E-04    0.35E-07
   1     10    11.429    11.129    0.58E-04    0.12E-03    0.19E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 34.20
 optimisation between [QCUT,QGAM] = [ 11.29, 22.57] = [ 35.68,142.71] Ry 
 Optimized for a Real-space Cutoff    1.16 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8    11.287     4.435    0.39E-04    0.70E-04    0.34E-07
   0      8    11.287    16.011    0.38E-03    0.69E-03    0.15E-06
   1      7    11.287     4.617    0.22E-03    0.24E-04    0.22E-06
 PAW_GGA W 21Dec2000                    :
 energy of atom  1       EATOM= -205.1475
 kinetic energy error for atom=    0.0017 (will be added to EATOM!!)
 PAW_GGA H 07Jul1998                    :
 energy of atom  2       EATOM=  -12.5313
 kinetic energy error for atom=    0.0020 (will be added to EATOM!!)
 
 
 POSCAR: POSCAR file written by OVITO Basic 3.3.5
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        7
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.102  0.099  0.100- 224 1.84  53 2.68  52 2.69 165 2.70  13 2.72  64 2.74   3 2.75  14 2.84
                             2 2.84  54 3.13  67 3.13   4 3.13 166 3.14  15 3.20  20 3.25
   2  0.206  0.203  0.202- 224 1.83  85 2.63  25 2.70   4 2.72  72 2.73  83 2.79  67 2.81  20 2.83
                             1 2.84   5 3.12  21 3.12  68 3.15   3 3.20  52 3.21  14 3.33
   3  0.201  0.201  0.000-  25 2.71 171 2.72 180 2.72   4 2.73 166 2.73 185 2.75   1 2.75  20 2.76
                           169 3.12  22 3.14 167 3.15  53 3.17  13 3.18   2 3.20
   4  0.301  0.102  0.100- 169 2.71   2 2.72   3 2.73 170 2.74  53 2.74  52 2.76   6 2.76   5 2.77
                            25 3.13   1 3.13  72 3.14 171 3.15   7 3.17  59 3.20
   5  0.403  0.203  0.199- 226 1.88 245 1.90   7 2.69  75 2.72  27 2.74  25 2.74  72 2.75   4 2.77
                            85 2.78   2 3.12   9 3.13  26 3.13 169 3.18   6 3.23  73 3.26
   6  0.398  0.999  0.201- 225 1.85  72 2.65 107 2.70  75 2.72 108 2.74  59 2.74   4 2.76  61 2.78
                             7 2.88  52 3.14  74 3.15  60 3.16  10 3.19   5 3.23 170 3.24
   7  0.501  0.108  0.097- 225 1.84  10 2.68 169 2.69  12 2.69   9 2.69   5 2.69  11 2.73 170 2.85
                             6 2.88  27 3.04 174 3.12  75 3.16   4 3.17   8 3.17  61 3.37
   8  0.702  0.104  0.099-  10 2.65   9 2.71  19 2.71  16 2.71  18 2.74  12 2.74  17 2.76  11 2.79
                            28 3.09  15 3.13 175 3.16  76 3.16   7 3.17  63 3.21
   9  0.601  0.203  0.197- 260 1.82 235 1.95   7 2.69   8 2.71  28 2.71  76 2.74  27 2.74  75 2.77
                            86 2.80  10 3.09   5 3.13  16 3.15  12 3.16  29 3.17  77 3.23
  10  0.600  0.008  0.191- 239 1.85 231 1.92   8 2.65   7 2.68  75 2.72  63 2.77  61 2.82  76 2.84
                           108 2.93 111 3.00  11 3.02   9 3.09  18 3.17   6 3.19  78 3.37
  11  0.598  0.002  0.000- 382 1.84 216 2.69   7 2.73 174 2.74   8 2.79  61 2.80  63 2.80 175 2.83
                           217 2.86  10 3.02 177 3.08  12 3.16 170 3.18 215 3.22  17 3.27
  12  0.601  0.202  0.997- 175 2.68   7 2.69  27 2.70 190 2.70 188 2.71  28 2.72 174 2.73   8 2.74
                           189 3.09 176 3.13   9 3.16  11 3.16  19 3.17 169 3.21
  13  1.000  0.197  0.003- 386 1.83  15 2.69   1 2.72 178 2.73 166 2.73  31 2.77  20 2.78 180 2.84
                           194 2.86 165 3.07  19 3.13  14 3.13   3 3.18 168 3.19  24 3.28
  14  0.996  0.201  0.202- 224 1.84  80 2.69  15 2.70  88 2.71  31 2.72  67 2.73  83 2.78  20 2.83
                             1 2.84  16 3.08  13 3.13  71 3.14  64 3.16  23 3.16   2 3.33
  15  0.900  0.101  0.102-  17 2.69  13 2.69  18 2.69  14 2.70  64 2.72  16 2.72  19 2.75 165 2.75
                             8 3.13  80 3.15  31 3.17  66 3.17 178 3.18   1 3.20
  16  0.801  0.203  0.199-  76 2.68  31 2.68   8 2.71  15 2.72  28 2.73  86 2.74  88 2.75  80 2.76
                            14 3.08  32 3.11  19 3.15   9 3.15  18 3.16  81 3.18
  17  0.804  0.002  0.002- 382 1.84  15 2.69 178 2.70  66 2.72  63 2.72   8 2.76 222 2.77 175 2.82
                           217 2.88  18 3.13 165 3.13  19 3.15 220 3.18 219 3.23  11 3.27
  18  0.800  0.003  0.199-  15 2.69  66 2.71  63 2.72   8 2.74 116 2.74  80 2.74  76 2.75 111 2.79
                           114 3.11  17 3.13  64 3.16  16 3.16  10 3.17  65 3.26
  19  0.802  0.201  1.000- 194 2.70 175 2.70  28 2.70   8 2.71  31 2.72 178 2.73 190 2.74  15 2.75
                            13 3.13  33 3.14  16 3.15  17 3.15  12 3.17 179 3.18
  20  0.100  0.304  0.099- 224 1.82  22 2.68  23 2.72  24 2.72  21 2.75   3 2.76  13 2.78  14 2.83
                             2 2.83  34 3.10 180 3.17  25 3.17  83 3.19  31 3.19   1 3.25
  21  0.202  0.401  0.202- 240 1.80 243 1.86  85 2.67  83 2.74  20 2.75  39 2.75  34 2.76  25 2.76
                            92 2.76   2 3.12  36 3.14  26 3.16  22 3.18  84 3.20  23 3.21
  22  0.199  0.400  0.001-  39 2.65  20 2.68 182 2.71 180 2.71 187 2.72  25 2.73 185 2.74  34 2.74
                            37 3.13 184 3.14   3 3.14  24 3.17  21 3.18 181 3.20
  23  0.999  0.401  0.199-  92 2.70  34 2.71  20 2.72  90 2.72  47 2.72  31 2.73  83 2.74  88 2.75
                            24 3.10  87 3.14  32 3.15  14 3.16  38 3.17  21 3.21
  24  0.999  0.404  0.003- 386 1.84  47 2.66 196 2.67  34 2.70  20 2.72 182 2.73  31 2.75 180 2.84
                           194 2.85  51 3.08  23 3.10  33 3.12  22 3.17 183 3.19  13 3.28
  25  0.301  0.300  0.098- 184 2.67   2 2.70   3 2.71 169 2.72  22 2.73  26 2.74   5 2.74  21 2.76
                           185 3.12   4 3.13  39 3.14  27 3.17  20 3.17  85 3.18
  26  0.402  0.401  0.196- 276 1.68 243 1.82 246 1.85 227 1.92 226 2.00 272 2.16  40 2.71  25 2.74
                            27 2.76  39 2.78  85 2.80  42 3.07  29 3.09 184 3.11   5 3.13  21 3.16
  27  0.501  0.300  0.093- 226 1.85 189 2.67 184 2.69  12 2.70 169 2.73   5 2.74   9 2.74  26 2.76
                            29 2.79   7 3.04 188 3.04  40 3.10  28 3.16  25 3.17
  28  0.701  0.300  0.097- 189 2.69  19 2.70   9 2.71  12 2.72  33 2.72  16 2.73  32 2.77  29 2.82
                             8 3.09 190 3.11  31 3.13  30 3.16  27 3.16  86 3.32
  29  0.598  0.403  0.199- 356 1.81 264 1.82 260 1.83 246 1.91 266 1.96 228 2.08  40 2.72  27 2.79
                            30 2.79  28 2.82  86 2.92  45 3.05  26 3.09 189 3.16   9 3.17  32 3.20
  30  0.700  0.500  0.092- 228 1.88  50 2.65  33 2.68 189 2.69  46 2.69  29 2.79  45 2.81  32 2.82
                            49 2.82 193 2.97  44 3.13  47 3.15  28 3.16  40 3.17
  31  0.899  0.301  0.101-  16 2.68  32 2.71  33 2.71  14 2.72  19 2.72  23 2.73  24 2.75  13 2.77
                            28 3.13  47 3.14  88 3.17  15 3.17  20 3.19 194 3.22
  32  0.801  0.400  0.201- 264 1.87 302 1.98  31 2.71  88 2.72  47 2.75  28 2.77  90 2.78  86 2.79
                            30 2.82  16 3.11  23 3.15  89 3.15  49 3.15  33 3.18  29 3.20
  33  0.801  0.400  0.999-  30 2.68 194 2.71 193 2.71  31 2.71 196 2.72  28 2.72 190 2.72  47 2.72
                            24 3.12  19 3.14 189 3.16  50 3.17  32 3.18 195 3.19
  34  0.100  0.500  0.102-  36 2.70  24 2.70  23 2.71  38 2.71  37 2.71  51 2.73  22 2.74  21 2.76
                            20 3.10  92 3.12  39 3.13  35 3.14  47 3.17 182 3.18
  35  0.100  0.698  0.100-  38 2.68  56 2.69  57 2.70  36 2.71  58 2.72  51 2.72  37 2.73  55 2.74
                            41 3.11 197 3.12  93 3.12  34 3.14  48 3.16  54 3.19
  36  0.199  0.599  0.199- 229 1.92 273 1.92  34 2.70  35 2.71  93 2.73  41 2.74  92 2.75  96 2.77
                            39 2.78  37 3.14  21 3.14  38 3.14  55 3.16  94 3.18  42 3.21
  37  0.199  0.598  0.001-  39 2.66 182 2.70  41 2.71  34 2.71  35 2.73 197 2.73 187 2.73 200 2.76
                            22 3.13  36 3.14 199 3.14  51 3.15  58 3.19 198 3.19
  38  0.000  0.601  0.197-  35 2.68  48 2.69  99 2.70  34 2.71  93 2.71  92 2.73  47 2.74  90 2.75
                            51 3.10  36 3.14  49 3.16  98 3.16  57 3.17  23 3.17
  39  0.297  0.499  0.094- 229 1.87  22 2.65  37 2.66 199 2.69 184 2.71  21 2.75  26 2.78  36 2.78
                            42 2.78 187 3.02  34 3.13  25 3.14  41 3.18  40 3.20
  40  0.500  0.496  0.092- 227 1.81 189 2.68 184 2.69  26 2.71  46 2.72 199 2.72  29 2.72  45 2.76
                            42 2.77 192 2.90  27 3.10  30 3.17  43 3.20  39 3.20
  41  0.297  0.700  0.097-  58 2.69  37 2.71 199 2.72  55 2.72 212 2.73  36 2.74  60 2.77  42 2.83
                           200 3.06  35 3.11  59 3.16  39 3.18  96 3.19  43 3.19
  42  0.402  0.595  0.198- 227 1.84 283 1.88 272 1.92 287 1.94 282 2.03  40 2.77  39 2.78  43 2.78
                            96 2.81  41 2.83  45 3.06  26 3.07 199 3.12  36 3.21  60 3.22
  43  0.499  0.698  0.093- 230 1.98 199 2.67  46 2.68 212 2.69 215 2.71  62 2.77  42 2.78  45 2.79
                            60 2.80 202 2.99  61 3.11  41 3.19  40 3.20  44 3.20
  44  0.701  0.697  0.098-  50 2.66  62 2.70  65 2.71 219 2.71  46 2.72 215 2.74  49 2.75  45 2.82
                            30 3.13 204 3.13  48 3.15  43 3.20  63 3.22  97 3.27
  45  0.595  0.596  0.199- 228 1.84 287 1.90 230 1.90 292 1.91 294 2.12 266 2.17  40 2.76  43 2.79
                            30 2.81  44 2.82  97 2.87  62 3.00  29 3.05  42 3.06  46 3.17  49 3.25
  46  0.600  0.600  0.998- 192 2.67  43 2.68 193 2.69 202 2.69  30 2.69 204 2.70  44 2.72  40 2.72
                           203 3.12 215 3.13  50 3.17  45 3.17 199 3.20 189 3.21
  47  0.900  0.500  0.099-  24 2.66  50 2.70  51 2.71  23 2.72  33 2.72  38 2.74  49 2.74  32 2.75
                            31 3.14  48 3.14  30 3.15 196 3.17  34 3.17  90 3.19
  48  0.900  0.699  0.100-  50 2.69  38 2.69 219 2.71  51 2.72  56 2.72  49 2.74  65 2.75  57 2.78
                            47 3.14  44 3.15 207 3.16  35 3.16  66 3.18  99 3.19
  49  0.800  0.599  0.201- 294 1.86 302 1.99  99 2.69  97 2.69  47 2.74  48 2.74  44 2.75  90 2.76
                            30 2.82  65 3.12  50 3.13  32 3.15  38 3.16 100 3.19  45 3.25
  50  0.801  0.600  0.003- 389 1.82  30 2.65  44 2.66  48 2.69  47 2.70 193 2.73 204 2.78 207 2.80
                           196 2.82 219 3.12  49 3.13  51 3.15  33 3.17  46 3.17 206 3.28
  51  1.000  0.599  0.002- 197 2.70  47 2.71  48 2.72  35 2.72  34 2.73 196 2.76 182 2.76 207 2.77
                            24 3.08  38 3.10  56 3.12 205 3.14  37 3.15  50 3.15
  52  0.200  1.000  0.199-   1 2.69  54 2.71  59 2.72 103 2.74 107 2.74  67 2.76   4 2.76  72 2.77
                            53 3.12   6 3.14  64 3.16 102 3.17  55 3.18   2 3.21
  53  0.199  0.001  0.002-   1 2.68 214 2.70  54 2.71 166 2.73  59 2.73   4 2.74 171 2.76 209 2.76
                           170 3.11 165 3.12  52 3.12 208 3.13   3 3.17  58 3.18
  54  0.101  0.900  0.100-  57 2.67  58 2.70  52 2.71  53 2.71  55 2.74 165 2.75  64 2.77  56 2.77
                            59 3.11   1 3.13 103 3.14 209 3.15  35 3.19  66 3.21
  55  0.200  0.799  0.200-  96 2.72  41 2.72  59 2.72  93 2.73  54 2.74 103 2.74  35 2.74 107 2.74
                            57 3.09  58 3.14  60 3.14  36 3.16 104 3.17  52 3.18
  56  0.002  0.796  0.001- 391 1.83 197 2.67 207 2.69  35 2.69  48 2.72 209 2.74  54 2.77  66 2.83
                           222 2.83  57 3.10  58 3.10  51 3.12 211 3.17 219 3.18 165 3.27
  57  0.004  0.802  0.197- 233 1.85  54 2.67 103 2.70  35 2.70  66 2.72  93 2.72  48 2.78 116 2.83
                            99 2.88  55 3.09  56 3.10 113 3.12  64 3.16  38 3.17  65 3.29
  58  0.198  0.800  0.001- 214 2.69  41 2.69  54 2.70  35 2.72  59 2.73 209 2.73 197 2.74 200 2.77
                            56 3.10  55 3.14 212 3.17  53 3.18  37 3.19 210 3.21
  59  0.298  0.899  0.100-  52 2.72  55 2.72  58 2.73 212 2.73  60 2.73  53 2.73   6 2.74 170 2.77
                            54 3.11 214 3.12  61 3.14 107 3.14  41 3.16   4 3.20
  60  0.399  0.799  0.199- 306 1.93 282 1.96  61 2.67  96 2.70  59 2.73 108 2.73 107 2.74  41 2.77
                            43 2.80 212 3.14  55 3.14   6 3.16  62 3.21  42 3.22 106 3.24
  61  0.497  0.895  0.099- 225 1.83 232 1.85 212 2.67  60 2.67 215 2.76   6 2.78  11 2.80  10 2.82
                           170 2.82  62 2.92  43 3.11 216 3.12  59 3.14 108 3.17  63 3.29   7 3.37
  62  0.601  0.785  0.205- 232 1.82 230 1.82 231 1.86 293 1.88  97 2.69  44 2.70  43 2.77 108 2.84
                           111 2.84  61 2.92  63 2.97  45 3.00  65 3.09 110 3.16  60 3.21 215 3.27
  63  0.704  0.901  0.099- 232 1.83  65 2.71  18 2.72  17 2.72 219 2.73  10 2.77  11 2.80 215 2.80
                            62 2.97  66 3.07 217 3.19 111 3.20   8 3.21  44 3.22  61 3.29
  64  1.000  0.001  0.200-  67 2.68 116 2.69  15 2.72  66 2.74   1 2.74  80 2.74 103 2.75  54 2.77
                            70 3.15 165 3.15  14 3.16  18 3.16  57 3.16  52 3.16
  65  0.796  0.797  0.199- 233 1.83 111 2.67  63 2.71  44 2.71  97 2.74  66 2.74  48 2.75  99 2.82
                           116 2.87  62 3.09  49 3.12 219 3.15 115 3.21  18 3.26  57 3.29
  66  0.898  0.900  0.104- 391 1.83  18 2.71  57 2.72  17 2.72  64 2.74  65 2.74 219 2.77 165 2.83
                            56 2.83  63 3.07 116 3.11  15 3.17  48 3.18  54 3.21 222 3.28
  67  0.097  0.100  0.298- 234 1.86  64 2.68  70 2.72  14 2.73  71 2.74  52 2.76 102 2.81   2 2.81
                            68 2.87  80 3.12  69 3.12   1 3.13 103 3.18  83 3.20  72 3.29
  68  0.201  0.207  0.402- 234 1.85 242 1.96 236 1.98  85 2.69 132 2.72  83 2.72  69 2.73 121 2.82
                            67 2.87  72 2.88 119 3.12  84 3.13   2 3.15  71 3.17  73 3.21 102 3.34
  69  0.103  0.100  0.495- 308 1.83 102 2.71  70 2.72  68 2.73  71 2.74 120 2.76 119 2.79 129 2.85
                           162 2.89  67 3.12 121 3.12  82 3.14 105 3.14 132 3.19 118 3.27
  70  0.000  0.001  0.400- 116 2.68  82 2.72  67 2.72  69 2.72  80 2.74 103 2.76 117 2.76 105 2.77
                           114 3.14  64 3.15 102 3.15 113 3.17  71 3.18 162 3.19
  71  0.000  0.202  0.400-  82 2.70 132 2.70  91 2.71  80 2.73  88 2.73  83 2.73  69 2.74  67 2.74
                            87 3.13  81 3.13  14 3.14 129 3.17  68 3.17  70 3.18
  72  0.305  0.099  0.298- 234 1.82  74 2.65   6 2.65   2 2.73   5 2.75  52 2.77 102 2.83  73 2.84
                            68 2.88  75 3.09   4 3.14 107 3.15  85 3.20 121 3.21  67 3.29
  73  0.404  0.205  0.405- 241 1.81 248 1.89 245 1.90 259 1.90 236 1.94 237 2.07 125 2.78 121 2.80
                            85 2.82  75 2.83  72 2.84  77 3.04 123 3.05  68 3.21  74 3.22   5 3.26
  74  0.394  0.001  0.400- 238 1.88  72 2.65 121 2.65 109 2.67 107 2.71 125 2.72 157 2.74 108 2.82
                            75 2.82 102 3.08 106 3.15   6 3.15 153 3.18  73 3.22  78 3.36
  75  0.500  0.100  0.296- 238 1.81 235 1.86  10 2.72   5 2.72   6 2.72  77 2.74   9 2.77  74 2.82
                            73 2.83  78 2.86  72 3.09   7 3.16 108 3.20  76 3.20 125 3.24
  76  0.703  0.107  0.299- 239 1.85  81 2.68  16 2.68   9 2.74  18 2.75  77 2.75 114 2.78  78 2.81
                            10 2.84  86 3.00  79 3.10  80 3.12   8 3.16  75 3.20 111 3.35
  77  0.596  0.200  0.401- 261 1.82 259 1.87 335 1.92 237 1.97 235 2.16  79 2.65  86 2.73  75 2.74
                            76 2.75 125 2.79  73 3.04 127 3.07  78 3.16   9 3.23  81 3.26
  78  0.607  0.000  0.404- 238 1.82 239 1.86  79 2.63 112 2.65 125 2.73 111 2.79 157 2.80  76 2.81
                            75 2.86 108 2.87 128 3.05 114 3.09  77 3.16 110 3.22  74 3.36  10 3.37
  79  0.697  0.106  0.495- 310 1.80 312 1.84 311 1.85  78 2.63  77 2.65 127 2.67  81 2.70 128 2.79
                           131 2.79 114 2.83 160 2.97  76 3.10 125 3.14 112 3.23  82 3.28 126 3.32
  80  0.900  0.102  0.301-  14 2.69  81 2.70 114 2.71  71 2.73  70 2.74  18 2.74  64 2.74  16 2.76
                           116 3.11  67 3.12  76 3.12  15 3.15  82 3.15  88 3.16
  81  0.802  0.201  0.400- 265 1.89 310 1.96  86 2.63  76 2.68  79 2.70  80 2.70  88 2.72  82 2.75
                            91 2.78  71 3.13  89 3.18  16 3.18 114 3.19 131 3.19  77 3.26
  82  0.905  0.102  0.500- 312 1.85  71 2.70 129 2.70  70 2.72 162 2.75  81 2.75 131 2.79 114 2.83
                           160 2.85  69 3.14  80 3.15 117 3.17  91 3.17 130 3.17  79 3.28
  83  0.099  0.303  0.301-  87 2.66  68 2.72  71 2.73  23 2.74  21 2.74  14 2.78   2 2.79  84 2.79
                            92 3.12 132 3.14  88 3.15  85 3.15  20 3.19  67 3.20
  84  0.200  0.405  0.404- 244 1.74 270 1.87 278 1.89 242 2.03 240 2.13 142 2.70 132 2.76  92 2.77
                            83 2.79  85 2.79 134 3.03  94 3.04  68 3.13  87 3.15  21 3.20
  85  0.298  0.302  0.300- 242 1.78 243 1.80 245 1.86 244 2.12   2 2.63  21 2.67  68 2.69   5 2.78
                            84 2.79  26 2.80  73 2.82  83 3.15  25 3.18  72 3.20
  86  0.704  0.297  0.306- 264 1.84 261 1.90 265 1.90 263 1.91 260 2.05  81 2.63  89 2.72  77 2.73
                            16 2.74  32 2.79   9 2.80  29 2.92  76 3.00  88 3.11  28 3.32
  87  0.000  0.399  0.397-  83 2.66  90 2.68  88 2.68 132 2.69  92 2.69  91 2.70 148 2.71 142 2.74
                            89 3.12  71 3.13  23 3.14  84 3.15  98 3.16 138 3.24
  88  0.900  0.302  0.301-  87 2.68  89 2.69  14 2.71  81 2.72  32 2.72  71 2.73  16 2.75  23 2.75
                            86 3.11  91 3.14  90 3.15  83 3.15  80 3.16  31 3.17
  89  0.803  0.401  0.400- 330 1.74 265 1.88 263 1.93 289 2.14  88 2.69  90 2.72  86 2.72  91 2.74
                           148 2.77 100 3.07 140 3.10  87 3.12  32 3.15  81 3.18
  90  0.904  0.501  0.301- 302 1.85  98 2.66  87 2.68  23 2.72  89 2.72 100 2.75  38 2.75  49 2.76
                            32 2.78  92 3.04  99 3.05  88 3.15 148 3.17  47 3.19
  91  0.905  0.302  0.500- 339 1.91 129 2.68 138 2.69  87 2.70  71 2.71 140 2.72  89 2.74  81 2.78
                           131 2.79 132 3.03 148 3.09 139 3.14  88 3.14  82 3.17
  92  0.096  0.500  0.299- 240 1.78  98 2.68  87 2.69  23 2.70  38 2.73  36 2.75  94 2.75  21 2.76
                            84 2.77  90 3.04  83 3.12  34 3.12  93 3.15 142 3.18
  93  0.099  0.699  0.298- 113 2.69  38 2.71  57 2.72  98 2.73  55 2.73  36 2.73  94 2.78 104 2.79
                            95 3.11  35 3.12  99 3.14  92 3.15 103 3.16  96 3.19
  94  0.199  0.597  0.400- 278 1.86 280 1.91 273 1.93 285 1.99 271 2.03 142 2.72  95 2.73  92 2.75
                            93 2.78  96 2.80  84 3.04  98 3.14 144 3.18  36 3.18 104 3.21
  95  0.095  0.698  0.494- 375 1.82 271 1.83  98 2.65 113 2.70  94 2.73 145 2.76 104 2.77 161 2.82
                           144 2.84 152 2.91 101 3.04  93 3.11 142 3.11 105 3.23 143 3.34
  96  0.301  0.701  0.299- 282 1.91 281 2.02 280 2.03 283 2.04 273 2.13  60 2.70  55 2.72 104 2.74
                            36 2.77 106 2.80  94 2.80  42 2.81 107 3.15  41 3.19  93 3.19
  97  0.705  0.694  0.305- 294 1.85 296 1.89 295 1.99 293 2.00 100 2.67  62 2.69  49 2.69  65 2.74
                           115 2.74 110 2.82  45 2.87  99 3.10 111 3.17  44 3.27
  98  0.001  0.599  0.397-  95 2.65  99 2.66  90 2.66  92 2.68 142 2.70  93 2.73 148 2.73 101 2.74
                            94 3.14  87 3.16  38 3.16 100 3.17 113 3.18 145 3.24
  99  0.901  0.694  0.301- 233 1.84  98 2.66  49 2.69  38 2.70 100 2.75 113 2.75 115 2.76  65 2.82
                            57 2.88  90 3.05  97 3.10  93 3.14 101 3.15  48 3.19 116 3.34
 100  0.800  0.595  0.403- 289 1.74 296 1.76 365 1.90 303 1.96 304 2.01  97 2.67  90 2.75  99 2.75
                           101 2.76 148 2.78 149 3.03  89 3.07  98 3.17  49 3.19 115 3.21
 101  0.903  0.698  0.501- 303 1.83 145 2.71 115 2.72 164 2.73  98 2.74 149 2.75 161 2.75 100 2.76
                           113 2.81  95 3.04  99 3.15 150 3.16 148 3.16 117 3.23
 102  0.200  0.996  0.400- 234 1.85 105 2.65 109 2.70  69 2.71 107 2.71 103 2.71 121 2.76  67 2.81
                            72 2.83  74 3.08 104 3.09  70 3.15  52 3.17 120 3.19  68 3.34
 103  0.100  0.899  0.299- 113 2.68  57 2.70 102 2.71  52 2.74  55 2.74 104 2.75  64 2.75  70 2.76
                            54 3.14 116 3.15 107 3.15  93 3.16  67 3.18 105 3.18
 104  0.201  0.800  0.400- 271 1.83 281 1.96 105 2.72 107 2.73  96 2.74 103 2.75 109 2.76  95 2.77
                            93 2.79 102 3.09 113 3.15 106 3.17  55 3.17 152 3.17  94 3.21
 105  0.105  0.902  0.500- 305 1.85 102 2.65 120 2.70 152 2.71 104 2.72 162 2.76  70 2.77 113 2.83
                           161 2.86 109 3.10  69 3.14 151 3.17 103 3.18  95 3.23 117 3.29
 106  0.401  0.802  0.404- 279 1.78 281 1.86 288 1.92 291 2.04 157 2.70 108 2.71 109 2.73 107 2.78
                            96 2.80 154 3.10 110 3.11  74 3.15 104 3.17  60 3.24
 107  0.300  0.900  0.299-   6 2.70  74 2.71 102 2.71 104 2.73  52 2.74  55 2.74  60 2.74 106 2.78
                            59 3.14  96 3.15 108 3.15 103 3.15  72 3.15 109 3.19
 108  0.499  0.897  0.300- 238 1.83 306 1.86 231 1.87 106 2.71  60 2.73   6 2.74 110 2.78  74 2.82
                            62 2.84  78 2.87  10 2.93 107 3.15  61 3.17  75 3.20 157 3.21 111 3.27
 109  0.300  0.903  0.501- 378 1.94  74 2.67 153 2.69 102 2.70 154 2.71 152 2.73 106 2.73 120 2.73
                           104 2.76 121 3.08 157 3.08 105 3.10 155 3.14 107 3.19
 110  0.598  0.797  0.405- 307 1.80 301 1.90 291 1.93 295 1.96 293 2.13 112 2.77 108 2.78 157 2.82
                            97 2.82 111 2.82 159 3.11 106 3.11  62 3.16  78 3.22 115 3.25
 111  0.705  0.895  0.302- 239 1.89 231 1.91  65 2.67 114 2.69 115 2.70  18 2.79  78 2.79 110 2.82
                            62 2.84  10 3.00 116 3.10 112 3.13  97 3.17  63 3.20 108 3.27  76 3.35
 112  0.701  0.901  0.500- 380 1.83 307 1.98  78 2.65 128 2.69 114 2.75 115 2.76 110 2.77 160 2.78
                           164 2.82 159 2.96 117 3.09 111 3.13 158 3.23  79 3.23 157 3.26
 113  0.002  0.800  0.395- 305 1.83 103 2.68  93 2.69  95 2.70 116 2.73  99 2.75 101 2.81 105 2.83
                           117 2.84  57 3.12 115 3.13 104 3.15  70 3.17  98 3.18 161 3.32
 114  0.802  0.999  0.396- 312 1.87 116 2.64 111 2.69 117 2.70  80 2.71 112 2.75  76 2.78  82 2.83
                            79 2.83  78 3.09  18 3.11  70 3.14 115 3.17  81 3.19 160 3.32
 115  0.804  0.799  0.402- 303 1.90 307 1.90 117 2.68 111 2.70 101 2.72  97 2.74 112 2.76  99 2.76
                           116 2.79 113 3.13 164 3.15 114 3.17  65 3.21 100 3.21 110 3.25
 116  0.901  0.905  0.301- 233 1.86 114 2.64  70 2.68  64 2.69 113 2.73  18 2.74 115 2.79  57 2.83
                            65 2.87 111 3.10  80 3.11  66 3.11 117 3.14 103 3.15  99 3.34
 117  0.897  0.902  0.499- 305 1.83 115 2.68 114 2.70 160 2.70 162 2.71 164 2.72  70 2.76 161 2.82
                           113 2.84 112 3.09 116 3.14  82 3.17 163 3.22 101 3.23 105 3.29
 118  0.099  0.101  0.702- 308 1.83 381 1.84 168 2.70 221 2.73 120 2.76 129 2.78 208 2.79 162 2.81
                           119 2.81 167 2.82 133 3.15 166 3.15 151 3.15 130 3.15 122 3.25  69 3.27
 119  0.201  0.204  0.599- 318 1.86 313 1.87 133 2.72 136 2.73 132 2.76 122 2.78 121 2.79  69 2.79
                           118 2.81  68 3.12 134 3.19 129 3.19 167 3.20 123 3.20 120 3.22
 120  0.200  0.001  0.601- 105 2.70 121 2.72 151 2.72 155 2.73 109 2.73 122 2.75 118 2.76  69 2.76
                           152 3.13 153 3.14 102 3.19 162 3.20 208 3.20 119 3.22
 121  0.300  0.097  0.501- 236 1.86  74 2.65 153 2.70 120 2.72 123 2.74 102 2.76 119 2.79  73 2.80
                            68 2.82 109 3.08 122 3.10  69 3.12 125 3.14  72 3.21
 122  0.304  0.102  0.697- 381 1.83 153 2.66 123 2.68 173 2.69 172 2.74 120 2.75 119 2.78 167 2.85
                           208 2.89 124 3.07 121 3.10 155 3.17 136 3.17 171 3.21 118 3.25
 123  0.403  0.198  0.598- 317 1.79 327 1.90 248 1.92 318 1.94 124 2.66 122 2.68 125 2.72 121 2.74
                           136 2.83  73 3.05 127 3.09 153 3.14 172 3.17 119 3.20
 124  0.499  0.103  0.698- 379 1.84 309 1.94 123 2.66 127 2.73 173 2.74 176 2.74 172 2.74 153 2.75
                           128 2.81 177 2.85 122 3.07 125 3.12 174 3.18 126 3.19 156 3.22
 125  0.499  0.093  0.501- 237 1.82 128 2.65 153 2.69  74 2.72 123 2.72  78 2.73 127 2.73  73 2.78
                            77 2.79 157 2.99 124 3.12 121 3.14  79 3.14  75 3.24
 126  0.700  0.104  0.705- 311 1.83 179 2.65 176 2.67 131 2.75 220 2.75 177 2.76 127 2.81 160 2.83
                           128 2.87 175 3.07 137 3.12 130 3.15 124 3.19 158 3.27  79 3.32
 127  0.598  0.199  0.595- 335 1.79 331 1.88 327 1.89  79 2.67 124 2.73 125 2.73 137 2.79 126 2.81
                            77 3.07 123 3.09 128 3.18 131 3.20 176 3.22
 128  0.600  0.999  0.596- 379 1.82 311 1.85 125 2.65 157 2.68 112 2.69  79 2.79 158 2.80 156 2.81
                           124 2.81 126 2.87  78 3.05 127 3.18 153 3.20 160 3.21 159 3.22 177 3.30
 129  0.999  0.204  0.600- 308 1.83  91 2.68 139 2.69  82 2.70 132 2.71 133 2.71 130 2.77 118 2.78
                            69 2.85 138 3.09 131 3.14  71 3.17 168 3.18 119 3.19 162 3.29
 130  0.900  0.101  0.701- 160 2.69 168 2.72 179 2.73 220 2.73 131 2.74 221 2.75 162 2.76 129 2.77
                           118 3.15 126 3.15 178 3.16  82 3.17 139 3.18 163 3.19
 131  0.800  0.202  0.601- 339 1.91 310 1.97 139 2.71 137 2.74 130 2.74 126 2.75  82 2.79  79 2.79
                            91 2.79 179 3.12 129 3.14 140 3.15  81 3.19 127 3.20 160 3.24
 132  0.096  0.302  0.500- 313 1.91  87 2.69 138 2.70  71 2.70 129 2.71  68 2.72 119 2.76  84 2.76
                           134 2.79  91 3.03  83 3.14 142 3.15 133 3.17  69 3.19
 133  0.099  0.300  0.700- 138 2.70 129 2.71 167 2.71 119 2.72 183 2.73 181 2.74 168 2.77 134 2.85
                           118 3.15 139 3.15 180 3.15 135 3.16 132 3.17 136 3.17
 134  0.201  0.406  0.596- 320 1.78 270 1.85 323 1.86 313 1.90 142 2.70 135 2.78 132 2.79 136 2.81
                           133 2.85 144 2.99  84 3.03 138 3.18 119 3.19 181 3.21
 135  0.097  0.500  0.702- 314 2.06 198 2.67 144 2.69 145 2.71 205 2.71 138 2.72 183 2.72 181 2.73
                           134 2.78 141 3.09 143 3.11 182 3.14 133 3.16 142 3.19
 136  0.300  0.302  0.701- 318 1.91 316 2.02 317 2.10 320 2.16 167 2.67 172 2.69 181 2.71 119 2.73
                           134 2.81 186 2.82 123 2.83 185 3.15 122 3.17 133 3.17
 137  0.697  0.302  0.698- 337 1.90 333 1.91 332 1.92 334 1.98 331 2.01 176 2.72 131 2.74 195 2.75
                           179 2.76 191 2.78 140 2.78 127 2.79 126 3.12 190 3.19 139 3.21
 138  0.000  0.399  0.602- 148 2.66 139 2.68  91 2.69 132 2.70 133 2.70 141 2.70 135 2.72 142 2.75
                           129 3.09 183 3.14 140 3.16 145 3.17 134 3.18  87 3.24
 139  0.900  0.302  0.699- 138 2.68 129 2.69 131 2.71 195 2.72 183 2.72 179 2.74 140 2.75 168 2.79
                           141 3.13  91 3.14 194 3.15 133 3.15 130 3.18 137 3.21
 140  0.801  0.401  0.596- 334 1.77 333 1.88 339 1.91 330 1.96 361 2.01 148 2.72  91 2.72 139 2.75
                           141 2.75 137 2.78 149 3.10  89 3.10 131 3.15 138 3.16 195 3.19
 141  0.902  0.500  0.698- 374 1.85 145 2.68 138 2.70 195 2.74 140 2.75 183 2.76 205 2.76 206 2.76
                           149 2.79 135 3.09 148 3.11 139 3.13 150 3.13 196 3.18
 142  0.096  0.501  0.500- 144 2.70  84 2.70 134 2.70  98 2.70 145 2.72  94 2.72  87 2.74 138 2.75
                           148 2.98  95 3.11 132 3.15  92 3.18 135 3.19
 143  0.097  0.697  0.706- 375 1.83 205 2.66 211 2.68 145 2.73 198 2.73 210 2.75 161 2.77 144 2.79
                           152 2.88 197 3.11 135 3.11 150 3.13 146 3.23 151 3.24  95 3.34
 144  0.196  0.595  0.602- 346 1.89 345 1.95 323 2.00 285 2.03 135 2.69 142 2.70 146 2.78 143 2.79
                            95 2.84 134 2.99 145 3.12 198 3.12  94 3.18 152 3.28
 145  0.999  0.600  0.602- 148 2.68 141 2.68 101 2.71 150 2.71 135 2.71 142 2.72 143 2.73  95 2.76
                           144 3.12 161 3.16 205 3.17 138 3.17 149 3.20  98 3.24
 146  0.301  0.697  0.699- 348 1.76 347 1.80 345 1.85 349 1.88 213 2.67 201 2.70 154 2.74 152 2.77
                           144 2.78 198 2.79 210 2.80 143 3.23 200 3.23 155 3.23
 147  0.698  0.701  0.697- 372 1.89 373 1.96 369 1.99 371 2.00 370 2.01 206 2.72 223 2.73 218 2.73
                           164 2.75 159 2.78 149 2.79 203 2.87 158 3.11 150 3.19 204 3.20
 148  0.908  0.498  0.502- 304 1.90 138 2.66 145 2.68  87 2.71 140 2.72  98 2.73  89 2.77 149 2.77
                           100 2.78 142 2.98  91 3.09 141 3.11 101 3.16  90 3.17
 149  0.797  0.597  0.595- 361 1.83 371 1.84 365 1.88 372 1.94 304 1.95 101 2.75 148 2.77 141 2.79
                           147 2.79 150 2.81 100 3.03 140 3.10 206 3.17 164 3.19 145 3.20
 150  0.899  0.698  0.701- 164 2.68 161 2.71 145 2.71 223 2.71 206 2.72 205 2.75 211 2.78 149 2.81
                           143 3.13 141 3.13 207 3.15 101 3.16 163 3.17 147 3.19
 151  0.100  0.902  0.701- 210 2.70 162 2.70 208 2.72 221 2.72 120 2.72 211 2.73 161 2.74 152 2.74
                           118 3.15 163 3.16 209 3.16 105 3.17 155 3.18 143 3.24
 152  0.202  0.803  0.601- 375 1.85 345 1.87 378 1.91 155 2.71 105 2.71 109 2.73 151 2.74 146 2.77
                           143 2.88  95 2.91 154 3.10 210 3.11 120 3.13 104 3.17 161 3.22 144 3.28
 153  0.398  1.000  0.602- 122 2.66 157 2.66 155 2.68 125 2.69 109 2.69 156 2.70 121 2.70 124 2.75
                           154 3.13 120 3.14 123 3.14 173 3.15  74 3.18 128 3.20
 154  0.398  0.802  0.600- 353 1.67 288 1.77 348 1.82 378 1.92 156 2.70 155 2.70 109 2.71 157 2.71
                           146 2.74 159 2.97 152 3.10 106 3.10 153 3.13 213 3.13
 155  0.301  0.901  0.700- 153 2.68 154 2.70 152 2.71 210 2.72 213 2.73 120 2.73 208 2.76 173 2.76
                           156 3.07 109 3.14 122 3.17 151 3.18 214 3.21 146 3.23
 156  0.495  0.900  0.700- 377 1.82 379 1.83 159 2.68 153 2.70 154 2.70 213 2.74 173 2.76 218 2.79
                           128 2.81 177 2.85 155 3.07 157 3.12 216 3.20 158 3.21 124 3.22
 157  0.495  0.904  0.503- 376 1.74 153 2.66 128 2.68 106 2.70 159 2.71 154 2.71  74 2.74  78 2.80
                           110 2.82 125 2.99 109 3.08 156 3.12 108 3.21 112 3.26
 158  0.698  0.898  0.704- 380 1.98 223 2.71 218 2.73 177 2.75 220 2.76 160 2.76 128 2.80 164 2.82
                           159 2.90 217 3.06 147 3.11 163 3.20 156 3.21 112 3.23 126 3.27
 159  0.585  0.796  0.601- 380 1.81 376 1.85 301 1.88 353 1.93 369 2.01 156 2.68 157 2.71 147 2.78
                           158 2.90 112 2.96 154 2.97 110 3.11 218 3.16 128 3.22 164 3.48
 160  0.803  0.997  0.606- 311 1.83 312 1.85 163 2.66 130 2.69 117 2.70 158 2.76 112 2.78 126 2.83
                            82 2.85  79 2.97 220 3.07 162 3.08 164 3.14 128 3.21 131 3.24 114 3.32
 161  0.998  0.800  0.605- 305 1.85 375 1.85 163 2.69 150 2.71 151 2.74 101 2.75 143 2.77 117 2.82
                            95 2.82 105 2.86 164 3.05 211 3.10 162 3.10 145 3.16 152 3.22 113 3.32
 162  0.998  0.996  0.601- 308 1.83 163 2.70 151 2.70 117 2.71  82 2.75 105 2.76 130 2.76 118 2.81
                            69 2.89 160 3.08 161 3.10 221 3.15  70 3.19 120 3.20 129 3.29
 163  0.900  0.899  0.703- 160 2.66 161 2.69 162 2.70 164 2.71 211 2.72 220 2.72 221 2.73 223 2.73
                           222 3.06 151 3.16 150 3.17 130 3.19 158 3.20 117 3.22
 164  0.805  0.798  0.602- 372 1.88 380 1.88 150 2.68 163 2.71 117 2.72 101 2.73 147 2.75 112 2.82
                           158 2.82 161 3.05 223 3.12 160 3.14 115 3.15 149 3.19 159 3.48
 165  0.002  0.003  0.001- 391 1.83   1 2.70 166 2.70 178 2.74 209 2.74  54 2.75  15 2.75  66 2.83
                           222 2.86  13 3.07  53 3.12  17 3.13  64 3.15 221 3.16  56 3.27
 166  0.100  0.101  0.901- 165 2.70 168 2.72  53 2.73  13 2.73   3 2.73 208 2.74 221 2.76 167 2.82
                             1 3.14 171 3.15 118 3.15 180 3.16 178 3.16 209 3.18
 167  0.202  0.207  0.801- 381 1.84 180 2.65 136 2.67 185 2.67 133 2.71 171 2.76 118 2.82 166 2.82
                           122 2.85 181 3.06 172 3.12   3 3.15 119 3.20 168 3.21 208 3.32
 168  0.999  0.198  0.801- 118 2.70 178 2.70 130 2.72 166 2.72 194 2.75 133 2.77 180 2.78 139 2.79
                           221 3.13 179 3.15 183 3.17 129 3.18  13 3.19 167 3.21
 169  0.398  0.200  0.998- 171 2.68   7 2.69 185 2.71 174 2.71   4 2.71  25 2.72  27 2.73 188 2.75
                           184 3.12   3 3.12 170 3.15 172 3.15   5 3.18  12 3.21
 170  0.396  0.001  0.997- 225 1.83 171 2.69 214 2.71   4 2.74 174 2.75  59 2.77 216 2.77  61 2.82
                             7 2.85 173 3.10  53 3.11 169 3.15 212 3.17  11 3.18   6 3.24
 171  0.300  0.102  0.900- 169 2.68 170 2.69 173 2.70   3 2.72 208 2.75 167 2.76  53 2.76 172 2.78
                           166 3.15   4 3.15 174 3.16 185 3.16 214 3.20 122 3.21
 172  0.400  0.205  0.798- 319 1.73 309 1.91 136 2.69 185 2.72 122 2.74 124 2.74 188 2.75 174 2.77
                           171 2.78 167 3.12 173 3.15 169 3.15 176 3.16 123 3.17 186 3.17
 173  0.399  0.006  0.801- 390 1.84 122 2.69 171 2.70 174 2.70 124 2.74 155 2.76 156 2.76 214 2.86
                           216 2.86 170 3.10 153 3.15 172 3.15 208 3.15 177 3.20 213 3.32
 174  0.499  0.102  0.899- 173 2.70 169 2.71 177 2.72  12 2.73  11 2.74 176 2.75 170 2.75 172 2.77
                             7 3.12 171 3.16 188 3.16 124 3.18 175 3.20 216 3.22
 175  0.702  0.106  0.899- 382 1.85  12 2.68 179 2.69  19 2.70 176 2.73 177 2.73 220 2.78  17 2.82
                            11 2.83 126 3.07 190 3.09 178 3.14   8 3.16 174 3.20 217 3.34
 176  0.599  0.202  0.799- 337 1.84 309 2.09 126 2.67 137 2.72 175 2.73 124 2.74 188 2.75 174 2.75
                           190 2.76  12 3.13 172 3.16 191 3.16 179 3.17 177 3.18 127 3.22
 177  0.601  0.001  0.805- 379 1.81 216 2.71 174 2.72 217 2.73 175 2.73 158 2.75 126 2.76 124 2.85
                           156 2.85  11 3.08 220 3.16 176 3.18 173 3.20 218 3.24 128 3.30
 178  0.900  0.100  0.901-  17 2.70 168 2.70  19 2.73  13 2.73 220 2.73 221 2.73 165 2.74 179 2.78
                           175 3.14 130 3.16 166 3.16 194 3.17  15 3.18 222 3.20
 179  0.800  0.202  0.799- 126 2.65 194 2.68 175 2.69 130 2.73 190 2.73 139 2.74 137 2.76 178 2.78
                           131 3.12 195 3.14 168 3.15 176 3.17  19 3.18 220 3.20
 180  0.103  0.301  0.899- 386 1.84 167 2.65  22 2.71   3 2.72 181 2.72 183 2.74 168 2.78  24 2.84
                            13 2.84 185 3.13 182 3.14 133 3.15 166 3.16  20 3.17 194 3.27
 181  0.200  0.401  0.799- 314 1.86 383 1.96 136 2.71 180 2.72 135 2.73 182 2.73 133 2.74 185 2.76
                           187 2.77 198 3.03 167 3.06 183 3.18  22 3.20 134 3.21 186 3.21
 182  0.101  0.499  0.901- 198 2.69  37 2.70  22 2.71 181 2.73  24 2.73 205 2.74 183 2.76  51 2.76
                           180 3.14 135 3.14 197 3.15 196 3.15 187 3.16  34 3.18
 183  0.999  0.398  0.801- 196 2.68 194 2.72 135 2.72 139 2.72 133 2.73 180 2.74 141 2.76 182 2.76
                           138 3.14 195 3.15 168 3.17 181 3.18 205 3.18  24 3.19
 184  0.398  0.397  0.999- 185 2.65  25 2.67  40 2.69 192 2.69 187 2.69  27 2.69 188 2.70  39 2.71
                           186 3.10  26 3.11 169 3.12  22 3.14 199 3.20 189 3.23
 185  0.301  0.302  0.900- 184 2.65 167 2.67 169 2.71 172 2.72  22 2.74   3 2.75 181 2.76 186 2.76
                           187 3.12  25 3.12 180 3.13 188 3.15 136 3.15 171 3.16
 186  0.403  0.405  0.803- 316 1.77 319 1.84 321 1.88 336 1.92 383 1.94 192 2.69 187 2.70 188 2.73
                           185 2.76 136 2.82 201 3.09 184 3.10 191 3.12 172 3.17 181 3.21
 187  0.301  0.499  0.903- 383 1.93 199 2.69 184 2.69 186 2.70  22 2.72  37 2.73 198 2.74 201 2.76
                           181 2.77  39 3.02 185 3.12 192 3.12 200 3.16 182 3.16
 188  0.501  0.302  0.901- 189 2.68 184 2.70 191 2.71  12 2.71 186 2.73 172 2.75 176 2.75 169 2.75
                            27 3.04 192 3.13 185 3.15 174 3.16 190 3.17
 189  0.602  0.397  0.999-  27 2.67  40 2.68 188 2.68  30 2.69  28 2.69 190 2.69 193 2.70 192 2.71
                           191 3.07  12 3.09  33 3.16  29 3.16  46 3.21 184 3.23
 190  0.701  0.301  0.900- 189 2.69  12 2.70 191 2.71  33 2.72 179 2.73  19 2.74 195 2.74 176 2.76
                           194 3.08 175 3.09  28 3.11 193 3.15 188 3.17 137 3.19
 191  0.601  0.402  0.805- 385 1.86 332 1.99 336 2.06 384 2.12 337 2.12 366 2.18 188 2.71 193 2.71
                           190 2.71 192 2.77 137 2.78 203 3.04 189 3.07 186 3.12 195 3.15 176 3.16
 192  0.498  0.500  0.908- 384 1.90  46 2.67 199 2.68 184 2.69 186 2.69 203 2.71 189 2.71 191 2.77
                           201 2.80  40 2.90 187 3.12 188 3.13 202 3.15 193 3.19
 193  0.700  0.500  0.905- 385 1.92  46 2.69 189 2.70  33 2.71 191 2.71  50 2.73 206 2.77 203 2.78
                           195 2.80  30 2.97 204 3.14 190 3.15 192 3.19 196 3.20
 194  0.896  0.300  0.897- 386 1.83 179 2.68  19 2.70 195 2.70  33 2.71 183 2.72 168 2.75  24 2.85
                            13 2.86 190 3.08 196 3.10 139 3.15 178 3.17  31 3.22 180 3.27
 195  0.800  0.400  0.798- 385 1.98 374 2.09 334 2.15 194 2.70 139 2.72 196 2.74 141 2.74 190 2.74
                           137 2.75 193 2.80 206 3.14 179 3.14 183 3.15 191 3.15  33 3.19 140 3.19
 196  0.902  0.496  0.899- 389 1.84  24 2.67 183 2.68 205 2.71  33 2.72 195 2.74  51 2.76  50 2.82
                           206 2.85 194 3.10 182 3.15  47 3.17 141 3.18 193 3.20 207 3.26
 197  0.098  0.698  0.903- 387 1.86  56 2.67  51 2.70 205 2.71  37 2.73  58 2.74 211 2.75 198 2.83
                           210 2.84 207 3.10 143 3.11  35 3.12 182 3.15 209 3.18 200 3.24
 198  0.200  0.593  0.799- 387 1.83 347 1.85 135 2.67 182 2.69 143 2.73 187 2.74 146 2.79 197 2.83
                           200 2.86 181 3.03 144 3.12 205 3.16 201 3.17  37 3.19 210 3.32
 199  0.397  0.600  0.000- 200 2.65  43 2.67 192 2.68 187 2.69  39 2.69  41 2.72  40 2.72 202 2.73
                            42 3.12  37 3.14 201 3.15 212 3.17 184 3.20  46 3.20
 200  0.303  0.699  0.904- 387 1.83 199 2.65 212 2.68 213 2.71 201 2.72  37 2.76  58 2.77 210 2.86
                           198 2.86  41 3.06 202 3.11 187 3.16 214 3.18 146 3.23 197 3.24
 201  0.400  0.601  0.801- 349 1.74 388 1.86 321 1.92 347 1.99 146 2.70 200 2.72 202 2.74 187 2.76
                           192 2.80 203 3.07 213 3.09 186 3.09 199 3.15 198 3.17
 202  0.499  0.699  0.903- 388 1.97  46 2.69 215 2.70 218 2.71 199 2.73 212 2.73 201 2.74 203 2.75
                           213 2.79  43 2.99 200 3.11 204 3.15 192 3.15 216 3.16
 203  0.594  0.594  0.801- 373 1.86 364 1.86 366 1.87 384 1.89 370 1.90 192 2.71 202 2.75 193 2.78
                           204 2.81 147 2.87 191 3.04 201 3.07  46 3.12 218 3.19 206 3.19
 204  0.698  0.699  0.900- 215 2.69  46 2.70 218 2.72 223 2.74 206 2.75 219 2.75  50 2.78 203 2.81
                           217 3.09  44 3.13 193 3.14 202 3.15 147 3.20 207 3.22
 205  1.000  0.599  0.803- 143 2.66 197 2.71 196 2.71 135 2.71 207 2.73 182 2.74 150 2.75 141 2.76
                            51 3.14 198 3.16 145 3.17 211 3.18 183 3.18 206 3.23
 206  0.796  0.599  0.796- 389 1.83 374 1.99 373 2.00 150 2.72 147 2.72 204 2.75 141 2.76 193 2.77
                           196 2.85 207 2.87 223 3.13 195 3.14 149 3.17 203 3.19 205 3.23  50 3.28
 207  0.902  0.703  0.900- 389 1.83  56 2.69 219 2.71 211 2.71 223 2.72 205 2.73  51 2.77  50 2.80
                           206 2.87 222 3.09 197 3.10 150 3.15  48 3.16 204 3.22 196 3.26
 208  0.199  0.997  0.804- 381 1.83 214 2.66 209 2.70 151 2.72 166 2.74 171 2.75 155 2.76 118 2.79
                           122 2.89 210 3.08  53 3.13 173 3.15 221 3.15 120 3.20 167 3.32
 209  0.099  0.899  0.901- 208 2.70 211 2.71  58 2.73 221 2.73 165 2.74 210 2.74  56 2.74  53 2.76
                           214 3.09  54 3.15 151 3.16 222 3.18 166 3.18 197 3.18
 210  0.200  0.803  0.798- 387 1.83 151 2.70 214 2.71 155 2.72 209 2.74 143 2.75 146 2.80 197 2.84
                           200 2.86 208 3.08 213 3.11 152 3.11 211 3.13  58 3.21 198 3.32
 211  0.002  0.800  0.801- 143 2.68 209 2.71 207 2.71 222 2.71 163 2.72 151 2.73 197 2.75 150 2.78
                           161 3.10 210 3.13 221 3.15  56 3.17 205 3.18 223 3.20
 212  0.398  0.800  0.000-  61 2.67 200 2.68  43 2.69 202 2.73  41 2.73  59 2.73 214 2.74 216 2.76
                            60 3.14  58 3.17 199 3.17 170 3.17 213 3.20 215 3.21
 213  0.396  0.796  0.798- 388 1.78 390 1.83 377 2.15 146 2.67 200 2.71 155 2.73 156 2.74 202 2.79
                           214 2.83 216 2.87 201 3.09 210 3.11 154 3.13 218 3.17 212 3.20 173 3.32
 214  0.294  0.899  0.903- 390 1.86 208 2.66  58 2.69  53 2.70 210 2.71 170 2.71 212 2.74 213 2.83
                           173 2.86 209 3.09  59 3.12 200 3.18 171 3.20 155 3.21 216 3.30
 215  0.601  0.798  0.998- 232 1.88 216 2.69 204 2.69 202 2.70 217 2.71  43 2.71  44 2.74  61 2.76
                            63 2.80  46 3.13 218 3.13 219 3.15 212 3.21  11 3.22  62 3.27
 216  0.503  0.899  0.902- 390 1.85 215 2.69  11 2.69 177 2.71 218 2.72 212 2.76 170 2.77 173 2.86
                           213 2.87  61 3.12 217 3.13 202 3.16 156 3.20 174 3.22 214 3.30
 217  0.701  0.894  0.898- 382 1.84 223 2.69 215 2.71 219 2.73 177 2.73 218 2.74 220 2.77  11 2.86
                            17 2.88 158 3.06 204 3.09 222 3.12 216 3.13  63 3.19 175 3.34
 218  0.597  0.796  0.800- 377 1.88 370 2.06 202 2.71 216 2.72 204 2.72 147 2.73 158 2.73 217 2.74
                           156 2.79 215 3.13 159 3.16 213 3.17 203 3.19 223 3.20 177 3.24
 219  0.800  0.797  0.000- 207 2.71  44 2.71  48 2.71  63 2.73 217 2.73 204 2.75 222 2.76  66 2.77
                            50 3.12  65 3.15 215 3.15  56 3.18 223 3.19  17 3.23
 220  0.801  1.000  0.801- 222 2.69 163 2.72 130 2.73 178 2.73 126 2.75 158 2.76 217 2.77 175 2.78
                           160 3.07 221 3.14 177 3.16  17 3.18 179 3.20 223 3.20
 221  1.000  1.000  0.801- 151 2.72 163 2.73 118 2.73 222 2.73 209 2.73 178 2.73 130 2.75 166 2.76
                           168 3.13 220 3.14 211 3.15 162 3.15 208 3.15 165 3.16
 222  0.898  0.898  0.896- 391 1.83 220 2.69 211 2.71 223 2.71 221 2.73 219 2.76  17 2.77  56 2.83
                           165 2.86 163 3.06 207 3.09 217 3.12 209 3.18 178 3.20  66 3.28
 223  0.799  0.797  0.799- 217 2.69 158 2.71 150 2.71 222 2.71 207 2.72 163 2.73 147 2.73 204 2.74
                           164 3.12 206 3.13 219 3.19 211 3.20 218 3.20 220 3.20
 224  0.102  0.202  0.153-  20 1.82   2 1.83  14 1.84   1 1.84
 225  0.453  0.002  0.098-  61 1.83 170 1.83   7 1.84   6 1.85
 226  0.474  0.298  0.207-  27 1.85   5 1.88  26 2.00
 227  0.471  0.502  0.202-  40 1.81  42 1.84  26 1.92
 228  0.674  0.510  0.208-  45 1.84  30 1.88  29 2.08
 229  0.288  0.517  0.210-  39 1.87  36 1.92
 230  0.530  0.695  0.214-  62 1.82  45 1.90  43 1.98
 231  0.601  0.897  0.241-  62 1.86 108 1.87 111 1.91  10 1.92
 232  0.603  0.846  0.107-  62 1.82  63 1.83  61 1.85 215 1.88
 233  0.900  0.798  0.251-  65 1.83  99 1.84  57 1.85 116 1.86
 234  0.203  0.102  0.351-  72 1.82  68 1.85 102 1.85  67 1.86
 235  0.520  0.216  0.288-  75 1.86   9 1.95  77 2.16
 236  0.303  0.212  0.475- 121 1.86  73 1.94  68 1.98
 237  0.506  0.207  0.487- 125 1.82  77 1.97  73 2.07
 238  0.503  0.000  0.353-  75 1.81  78 1.82 108 1.83  74 1.88
 239  0.653  0.002  0.296-  76 1.85  10 1.85  78 1.86 111 1.89
 240  0.205  0.474  0.288-  92 1.78  21 1.80  84 2.13
 241  0.395  0.319  0.410-  73 1.81
 242  0.278  0.304  0.410-  85 1.78  68 1.96  84 2.03
 243  0.306  0.408  0.258-  85 1.80  26 1.82  21 1.86
 244  0.307  0.409  0.380-  84 1.74  85 2.12
 245  0.410  0.265  0.301-  85 1.86   5 1.90  73 1.90
 246  0.497  0.401  0.264-  26 1.85  29 1.91
 247  0.461  0.481  0.541- 297 0.65 350 0.80
 248  0.403  0.273  0.503-  73 1.89 123 1.92
 249  0.519  0.485  0.447- 328 0.74
 250  0.519  0.427  0.421- 359 0.76 252 0.78
 251  0.511  0.383  0.549- 253 0.73
 252  0.479  0.416  0.395- 326 0.51 250 0.78
 253  0.521  0.393  0.505- 251 0.73
 254  0.413  0.456  0.450- 338 0.66
 255  0.605  0.538  0.481- 352 0.75
 256  0.499  0.630  0.404- 284 0.84
 257  0.544  0.596  0.468- 269 0.70 342 0.86
 258  0.518  0.544  0.392- 341 0.65 284 0.74
 259  0.502  0.272  0.391-  77 1.87  73 1.90
 260  0.585  0.302  0.254-   9 1.82  29 1.83  86 2.05
 261  0.612  0.312  0.383-  77 1.82  86 1.90
 262  0.380  0.412  0.535- 300 0.73
 263  0.685  0.396  0.373-  86 1.91  89 1.93
 264  0.697  0.403  0.258-  29 1.82  86 1.84  32 1.87
 265  0.742  0.302  0.420-  89 1.88  81 1.89  86 1.90
 266  0.575  0.490  0.284-  29 1.96  45 2.17
 267  0.365  0.464  0.575-
 268  0.596  0.518  0.408- 277 0.49
 269  0.535  0.579  0.508- 257 0.70
 270  0.267  0.419  0.500- 134 1.85  84 1.87
 271  0.207  0.706  0.468- 104 1.83  95 1.83  94 2.03
 272  0.389  0.507  0.281-  42 1.92  26 2.16
 273  0.262  0.572  0.299-  36 1.92  94 1.93  96 2.13
 274  0.414  0.600  0.584- 290 0.62
 275  0.453  0.534  0.607- 298 0.58 363 0.72
 276  0.409  0.393  0.301-  26 1.68
 277  0.582  0.537  0.388- 268 0.49
 278  0.268  0.503  0.411-  94 1.86  84 1.89
 279  0.408  0.690  0.398- 106 1.78
 280  0.316  0.626  0.402-  94 1.91  96 2.03
 281  0.305  0.736  0.422- 106 1.86 104 1.96  96 2.02
 282  0.418  0.700  0.270-  96 1.91  60 1.96  42 2.03
 283  0.387  0.606  0.315-  42 1.88  96 2.04
 284  0.488  0.581  0.389- 258 0.74 256 0.84
 285  0.275  0.589  0.500-  94 1.99 144 2.03
 286  0.605  0.491  0.539- 352 0.81
 287  0.500  0.602  0.271-  45 1.90  42 1.94
 288  0.398  0.739  0.507- 154 1.77 106 1.92
 289  0.729  0.513  0.385- 100 1.74  89 2.14
 290  0.445  0.591  0.562- 274 0.62 299 0.73
 291  0.502  0.724  0.383- 110 1.93 106 2.04
 292  0.598  0.607  0.319-  45 1.91
 293  0.580  0.715  0.299-  62 1.88  97 2.00 110 2.13
 294  0.708  0.582  0.271-  97 1.85  49 1.86  45 2.12
 295  0.629  0.676  0.404- 110 1.96  97 1.99
 296  0.692  0.625  0.401- 100 1.76  97 1.89
 297  0.495  0.503  0.550- 247 0.65 343 0.72 344 0.84
 298  0.421  0.518  0.614- 275 0.58
 299  0.487  0.600  0.545- 368 0.70 290 0.73
 300  0.425  0.406  0.524- 358 0.70 262 0.73
 301  0.590  0.728  0.503- 159 1.88 110 1.90
 302  0.789  0.499  0.276-  90 1.85  32 1.98  49 1.99
 303  0.791  0.700  0.469- 101 1.83 115 1.90 100 1.96
 304  0.789  0.516  0.502- 148 1.90 149 1.95 100 2.01
 305  1.000  0.850  0.499- 117 1.83 113 1.83 105 1.85 161 1.85
 306  0.479  0.782  0.290- 108 1.86  60 1.93
 307  0.698  0.784  0.458- 110 1.80 115 1.90 112 1.98
 308  0.049  0.099  0.598- 162 1.83  69 1.83 129 1.83 118 1.83
 309  0.493  0.223  0.724- 172 1.91 124 1.94 176 2.09
 310  0.730  0.214  0.499-  79 1.80  81 1.96 131 1.97
 311  0.703  0.055  0.600- 160 1.83 126 1.83  79 1.85 128 1.85
 312  0.800  0.051  0.502-  79 1.84  82 1.85 160 1.85 114 1.87
 313  0.212  0.303  0.535- 119 1.87 134 1.90 132 1.91
 314  0.225  0.480  0.715- 181 1.86 135 2.06
 315  0.387  0.488  0.525- 340 0.58
 316  0.393  0.389  0.693- 186 1.77 136 2.02
 317  0.395  0.311  0.609- 123 1.79 136 2.10
 318  0.300  0.265  0.586- 119 1.86 136 1.91 123 1.94
 319  0.433  0.302  0.759- 172 1.73 186 1.84
 320  0.313  0.401  0.608- 134 1.78 136 2.16
 321  0.422  0.501  0.735- 186 1.88 201 1.92
 322  0.568  0.444  0.556- 351 0.62
 323  0.276  0.497  0.602- 134 1.86 144 2.00
 324  0.484  0.420  0.605- 350 0.69
 325  0.363  0.548  0.385-
 326  0.483  0.431  0.367- 252 0.51
 327  0.501  0.268  0.600- 127 1.89 123 1.90
 328  0.508  0.517  0.480- 362 0.64 249 0.74 344 0.86
 329  0.661  0.473  0.455- 367 0.77
 330  0.739  0.394  0.489-  89 1.74 140 1.96
 331  0.603  0.317  0.615- 127 1.88 137 2.01
 332  0.619  0.393  0.681- 137 1.92 191 1.99
 333  0.687  0.366  0.597- 140 1.88 137 1.91
 334  0.732  0.421  0.682- 140 1.77 137 1.98 195 2.15
 335  0.602  0.265  0.503- 127 1.79  77 1.92
 336  0.497  0.407  0.726- 186 1.92 191 2.06
 337  0.582  0.293  0.729- 176 1.84 137 1.90 191 2.12
 338  0.425  0.491  0.430- 254 0.66
 339  0.788  0.300  0.531- 140 1.91 131 1.91  91 1.91
 340  0.392  0.524  0.516- 315 0.58
 341  0.504  0.508  0.378- 258 0.65
 342  0.594  0.597  0.447- 257 0.86
 343  0.524  0.523  0.578- 357 0.60 297 0.72
 344  0.517  0.474  0.512- 297 0.84 328 0.86
 345  0.260  0.700  0.590- 146 1.85 152 1.87 144 1.95
 346  0.316  0.594  0.602- 144 1.89
 347  0.295  0.588  0.732- 146 1.80 198 1.85 201 1.99
 348  0.376  0.690  0.617- 146 1.76 154 1.82
 349  0.399  0.629  0.695- 201 1.74 146 1.88
 350  0.463  0.447  0.579- 324 0.69 247 0.80
 351  0.550  0.449  0.590- 322 0.62
 352  0.592  0.493  0.490- 255 0.75 286 0.81
 353  0.479  0.738  0.621- 154 1.67 159 1.93
 354  0.455  0.568  0.466- 362 0.69
 355  0.466  0.382  0.463- 358 0.63
 356  0.592  0.408  0.313-  29 1.81
 357  0.559  0.536  0.583- 343 0.60
 358  0.437  0.401  0.482- 355 0.63 300 0.70
 359  0.547  0.421  0.460- 250 0.76
 360  0.504  0.713  0.495-
 361  0.727  0.505  0.592- 149 1.83 140 2.01
 362  0.471  0.527  0.469- 328 0.64 354 0.69
 363  0.487  0.537  0.638- 275 0.72
 364  0.511  0.609  0.718- 203 1.86
 365  0.728  0.589  0.499- 149 1.88 100 1.90
 366  0.601  0.510  0.718- 203 1.87 191 2.18
 367  0.649  0.428  0.445- 329 0.77
 368  0.517  0.624  0.566- 299 0.70
 369  0.602  0.671  0.621- 147 1.99 159 2.01
 370  0.575  0.689  0.729- 203 1.90 147 2.01 218 2.06
 371  0.683  0.607  0.614- 149 1.84 147 2.00
 372  0.736  0.703  0.584- 164 1.88 147 1.89 149 1.94
 373  0.688  0.582  0.732- 203 1.86 147 1.96 206 2.00
 374  0.786  0.503  0.715- 141 1.85 206 1.99 195 2.09
 375  0.101  0.743  0.600-  95 1.82 143 1.83 152 1.85 161 1.85
 376  0.507  0.795  0.514- 157 1.74 159 1.85
 377  0.508  0.787  0.721- 156 1.82 218 1.88 213 2.15
 378  0.299  0.784  0.531- 152 1.91 154 1.92 109 1.94
 379  0.553  0.000  0.701- 177 1.81 128 1.82 156 1.83 124 1.84
 380  0.692  0.836  0.595- 159 1.81 112 1.83 164 1.88 158 1.98
 381  0.203  0.101  0.753- 122 1.83 208 1.83 118 1.84 167 1.84
 382  0.701  1.000  0.948-  11 1.84 217 1.84  17 1.84 175 1.85
 383  0.301  0.472  0.784- 187 1.93 186 1.94 181 1.96
 384  0.516  0.505  0.790- 203 1.89 192 1.90 191 2.12
 385  0.696  0.469  0.787- 191 1.86 193 1.92 195 1.98
 386  0.999  0.300  0.951-  13 1.83 194 1.83 180 1.84  24 1.84
 387  0.202  0.698  0.847- 200 1.83 210 1.83 198 1.83 197 1.86
 388  0.457  0.702  0.786- 213 1.78 201 1.86 202 1.97
 389  0.849  0.600  0.898-  50 1.82 207 1.83 206 1.83 196 1.84
 390  0.399  0.900  0.849- 213 1.83 173 1.84 216 1.85 214 1.86
 391  0.949  0.899  0.000-  66 1.83  56 1.83 222 1.83 165 1.83
 

IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.

 
 

Automatic generation of k-mesh.
 generate k-points for:    1    1    1
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    960
   number of dos      NEDOS =    301   number of ions     NIONS =    391
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 729000
   max r-space proj   IRMAX =   3007   max aug-charges    IRDMAX=  10728
   dimension x,y,z NGX =    90 NGY =   90 NGZ =   90
   dimension x,y,z NGXF=   180 NGYF=  180 NGZF=  180
   support grid    NGXF=   180 NGYF=  180 NGZF=  180
   ions per type =             223 168
   NGX,Y,Z   is equivalent  to a cutoff of   9.46,  9.46,  9.46 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  18.93, 18.93, 18.93 a.u.

 SYSTEM =  W-H                                     
 POSCAR =  POSCAR file written by OVITO Basic 3.3.5

 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
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  500.0 eV  36.75 Ry    6.06 a.u.  28.83 28.83 28.83*2*pi/ulx,y,z
   ENINI  =  500.0     initial cutoff
   ENAUG  =  400.0 eV  augmentation charge cutoff
   NELM   =    100;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      T    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   =   -0.00050  -0.00050
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =     50    number of steps for IOM
   NBLOCK =      1;   KBLOCK =     50    inner block; outer block 
   IBRION =      0    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 =     12    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 1.0000    time-step for ionic-motion
   TEIN   =  300.0    initial temperature
   TEBEG  =  300.0;   TEEND  = 300.0 temperature during run
   SMASS  =   0.09    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.16E+15 period in steps = 40.00 mass=   0.180E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS = 183.85  1.00
  Ionic Valenz
   ZVAL   =   6.00  1.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =    1506.0000    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 =     1;   SIGMA  =   0.10  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     68    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.26E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      10.11        68.21
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.186893  2.242902 19.166726  1.408715
  Thomas-Fermi vector in A             =   2.323056
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    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   =     7    internal setting for exchange type
   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
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser 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
 
 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



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


 molecular dynamics for ions
   using nose mass (canonical ensemble)
 charge density and potential will be updated during run
 non-spin polarized calculation
 RMM-DIIS sequential band-by-band and
  variant of blocked Davidson during initial phase
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands          207
 real space projection 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)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.10


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


  energy-cutoff  :      500.00
  volume of cell :     3951.98
      direct lattice vectors                 reciprocal lattice vectors
    15.810234548  0.000000000  0.000000000     0.063250169  0.000000000  0.000000000
     0.000000000 15.810234548  0.000000000     0.000000000  0.063250169  0.000000000
     0.000000000  0.000000000 15.810234548     0.000000000  0.000000000  0.063250169

  length of vectors
    15.810234548 15.810234548 15.810234548     0.063250169  0.063250169  0.063250169


 
 k-points in units of 2pi/SCALE and weight: read from INCAR                         
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: read from INCAR                         
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.10237166  0.09851340  0.10019839
   0.20627524  0.20315954  0.20233160
   0.20066053  0.20129682  0.00001046
   0.30057619  0.10189918  0.09958107
   0.40328371  0.20303051  0.19882880
   0.39849757  0.99894154  0.20131137
   0.50106025  0.10775868  0.09687269
   0.70170369  0.10415279  0.09912693
   0.60124661  0.20272565  0.19656698
   0.59999553  0.00759622  0.19100349
   0.59750663  0.00160580  0.00018306
   0.60146989  0.20152452  0.99670248
   0.99966259  0.19685350  0.00332806
   0.99571578  0.20103560  0.20152642
   0.89991707  0.10053994  0.10193397
   0.80072183  0.20274336  0.19874278
   0.80440299  0.00178202  0.00178851
   0.80002608  0.00301987  0.19940628
   0.80174649  0.20119689  0.99963096
   0.10031477  0.30411250  0.09936348
   0.20245240  0.40059115  0.20163648
   0.19935947  0.40001178  0.00069378
   0.99943489  0.40116103  0.19892937
   0.99884034  0.40427863  0.00261471
   0.30081464  0.30007461  0.09813200
   0.40222110  0.40116672  0.19587439
   0.50105202  0.29974255  0.09339330
   0.70098264  0.29963819  0.09656783
   0.59785008  0.40299529  0.19883829
   0.70038809  0.49952959  0.09219598
   0.89865207  0.30119541  0.10104467
   0.80050678  0.39963733  0.20079588
   0.80145554  0.39976004  0.99943489
   0.09996310  0.50007924  0.10164302
   0.09999156  0.69840836  0.10021483
   0.19883133  0.59899554  0.19911659
   0.19867004  0.59782478  0.00076907
   0.00004209  0.60147621  0.19742149
   0.29749907  0.49858843  0.09390500
   0.50016020  0.49603881  0.09162546
   0.29677675  0.69969234  0.09729204
   0.40169360  0.59514614  0.19768587
   0.49854162  0.69813006  0.09269122
   0.70098897  0.69723191  0.09774302
   0.59521508  0.59564708  0.19895594
   0.59996137  0.60027572  0.99829006
   0.89969570  0.49988063  0.09941472
   0.89995502  0.69878154  0.09960194
   0.80048781  0.59913785  0.20117665
   0.80059533  0.60000059  0.00319057
   0.99968789  0.59895822  0.00152229
   0.19963145  0.99995122  0.19915075
   0.19931267  0.00099532  0.00156499
   0.10146466  0.90041675  0.10027745
   0.20016022  0.79874843  0.19969659
   0.00188046  0.79601602  0.00109786
   0.00445690  0.80168324  0.19707741
   0.19802616  0.79964026  0.00132135
   0.29838330  0.89937312  0.10031287
   0.39888782  0.79909630  0.19878010
   0.49672887  0.89493296  0.09944761
   0.60116818  0.78492194  0.20492296
   0.70448670  0.90098600  0.09947860
   0.99973216  0.00146346  0.20048912
   0.79647142  0.79669280  0.19945371
   0.89831052  0.89981587  0.10401111
   0.09713012  0.10031160  0.29828147
   0.20089772  0.20725752  0.40173028
   0.10297823  0.10033690  0.49539050
   0.00039441  0.00065620  0.39971071
   0.00023547  0.20154603  0.39984163
   0.30517574  0.09931541  0.29796459
   0.40384663  0.20451626  0.40496806
   0.39417505  0.00086763  0.40037673
   0.50043407  0.09984419  0.29648896
   0.70291177  0.10721916  0.29923212
   0.59594372  0.19996794  0.40064112
   0.60659884  0.00022787  0.40368345
   0.69740268  0.10560628  0.49537785
   0.90008152  0.10197888  0.30102653
   0.80197419  0.20050873  0.39988781
   0.90450271  0.10200038  0.50017791
   0.09904850  0.30286205  0.30087599
   0.19966181  0.40495098  0.40386371
   0.29824225  0.30186396  0.29955849
   0.70358855  0.29701267  0.30647679
   0.00049274  0.39933563  0.39733123
   0.89990442  0.30172481  0.30145916
   0.80342894  0.40145704  0.39991880
   0.90375636  0.50062192  0.30142247
   0.90453434  0.30240981  0.50006785
   0.09630154  0.49992933  0.29877292
   0.09913768  0.69934446  0.29786402
   0.19877757  0.59724035  0.40033498
   0.09499290  0.69783911  0.49441961
   0.30081970  0.70104589  0.29890385
   0.70463850  0.69437300  0.30479750
   0.00050176  0.59898352  0.39744888
   0.90054957  0.69374682  0.30118465
   0.79981736  0.59542254  0.40318757
   0.90264948  0.69788338  0.50060990
   0.19971114  0.99619648  0.39984037
   0.10031034  0.89939210  0.29905628
   0.20108494  0.80049413  0.40034257
   0.10456391  0.90172603  0.50042774
   0.40127172  0.80203744  0.40372456
   0.29968879  0.90001195  0.29917013
   0.49880348  0.89739972  0.29992091
   0.30047625  0.90272538  0.50116840
   0.59817772  0.79656630  0.40470114
   0.70537853  0.89514801  0.30163942
   0.70141274  0.90124533  0.49965609
   0.00172573  0.80017788  0.39452293
   0.80170221  0.99900479  0.39625219
   0.80370724  0.79857765  0.40205982
   0.90135918  0.90512256  0.30078175
   0.89665336  0.90178295  0.49929746
   0.09894350  0.10107756  0.70217807
   0.20062005  0.20421708  0.59904235
   0.19977692  0.00070664  0.60145408
   0.30049776  0.09727117  0.50081294
   0.30427822  0.10173537  0.69702951
   0.40269485  0.19827347  0.59792472
   0.49868077  0.10311675  0.69828186
   0.49898943  0.09286453  0.50148149
   0.70010347  0.10433938  0.70508758
   0.59813787  0.19931773  0.59491148
   0.60035668  0.99851144  0.59637698
   0.99883401  0.20351121  0.60023777
   0.89951860  0.10057346  0.70091307
   0.80030438  0.20195146  0.60144206
   0.09599668  0.30217199  0.49954730
   0.09931858  0.30018909  0.69995799
   0.20123800  0.40596362  0.59551615
   0.09716175  0.49999321  0.70202627
   0.30000377  0.30207395  0.70105854
   0.69739003  0.30184119  0.69835776
   0.00033847  0.39894095  0.60222320
   0.90011315  0.30173683  0.69852854
   0.80087363  0.40091499  0.59624100
   0.90152363  0.49974970  0.69845896
   0.09639452  0.50127656  0.49994767
   0.09713518  0.69683343  0.70592881
   0.19629437  0.59520622  0.60153314
   0.99928941  0.59955088  0.60206823
   0.30149268  0.69690301  0.69931916
   0.69769363  0.70083084  0.69737106
   0.90770317  0.49784018  0.50202861
   0.79723042  0.59709551  0.59509490
   0.89918337  0.69795296  0.70060947
   0.10013387  0.90168808  0.70104589
   0.20179650  0.80264464  0.60109608
   0.39819523  0.99969421  0.60153061
   0.39762977  0.80161999  0.59976909
   0.30119414  0.90144140  0.69969866
   0.49509702  0.89974630  0.70020467
   0.49544806  0.90401568  0.50271550
   0.69795296  0.89753887  0.70393010
   0.58512604  0.79556695  0.60102777
   0.80315064  0.99687958  0.60626805
   0.99810031  0.79953273  0.60477661
   0.99763858  0.99553868  0.60144143
   0.90043572  0.89864574  0.70261450
   0.80508610  0.79834995  0.60158817
   0.00217156  0.00257658  0.00096031
   0.10042040  0.10074234  0.90140345
   0.20226076  0.20749028  0.80114561
   0.99926411  0.19783957  0.80139229
   0.39821927  0.19974909  0.99777141
   0.39621044  0.00079516  0.99665188
   0.29950410  0.10205415  0.90031555
   0.39980052  0.20480341  0.79833730
   0.39873918  0.00561839  0.80057636
   0.49917666  0.10222239  0.89941740
   0.70174165  0.10584979  0.89905687
   0.59949459  0.20238093  0.79864723
   0.60124788  0.00104646  0.80528217
   0.90040410  0.10010098  0.90061282
   0.79979206  0.20173578  0.79865988
   0.10301998  0.30062362  0.89921500
   0.20019437  0.40112435  0.79854603
   0.10134385  0.49898754  0.90066343
   0.99939061  0.39835652  0.80103808
   0.39772212  0.39708519  0.99909966
   0.30127320  0.30192974  0.90049265
   0.40322425  0.40537349  0.80346689
   0.30095063  0.49905585  0.90287718
   0.50059030  0.30203853  0.90119473
   0.60172479  0.39725280  0.99887829
   0.70124829  0.30100123  0.90010682
   0.60069191  0.40232989  0.80504815
   0.49831013  0.49993123  0.90827242
   0.70022997  0.50007038  0.90452801
   0.89616634  0.30024855  0.89743767
   0.80005138  0.40042100  0.79795148
   0.90229528  0.49639871  0.89926560
   0.09789608  0.69791501  0.90277598
   0.19955428  0.59308292  0.79882433
   0.39729265  0.59972165  0.00034705
   0.30278045  0.69863606  0.90377533
   0.39959938  0.60071531  0.80106971
   0.49929177  0.69921164  0.90335788
   0.59359461  0.59423597  0.80117724
   0.69843366  0.69868034  0.89969570
   0.99981436  0.59940414  0.80266994
   0.79554797  0.59884627  0.79579465
   0.90180825  0.70275365  0.90005622
   0.19945814  0.99727173  0.80389067
   0.09892010  0.89932885  0.90092275
   0.19981487  0.80279644  0.79804635
   0.00164693  0.80031703  0.80074081
   0.39829643  0.80009566  0.00032487
   0.39619083  0.79594012  0.79783763
   0.29447571  0.89942372  0.90290881
   0.60128077  0.79812225  0.99829006
   0.50322720  0.89890507  0.90225100
   0.70090674  0.89431311  0.89769067
   0.59663631  0.79599072  0.80038028
   0.80046251  0.79742650  0.00044714
   0.80136066  0.99965626  0.80056371
   0.99996619  0.99978276  0.80088628
   0.89815239  0.89789939  0.89635609
   0.79924178  0.79699007  0.79881168
   0.10155953  0.20220889  0.15342340
   0.45263022  0.00191874  0.09791822
   0.47441927  0.29827514  0.20721957
   0.47078555  0.50156435  0.20236132
   0.67367122  0.51011577  0.20751874
   0.28772565  0.51734590  0.21011643
   0.52974483  0.69528380  0.21386843
   0.60113213  0.89717834  0.24089839
   0.60283609  0.84555355  0.10731340
   0.90032820  0.79847645  0.25064271
   0.20271047  0.10229134  0.35063427
   0.51979178  0.21579882  0.28832842
   0.30270898  0.21207465  0.47451541
   0.50602222  0.20671926  0.48704338
   0.50344667  0.00008004  0.35312000
   0.65255199  0.00188081  0.29564267
   0.20527526  0.47384180  0.28836954
   0.39484424  0.31855252  0.40996545
   0.27807747  0.30350783  0.41031839
   0.30564442  0.40791488  0.25810749
   0.30694738  0.40864163  0.37992985
   0.40973586  0.26470828  0.30139970
   0.49676113  0.40147791  0.26443694
   0.46122086  0.48087206  0.54137401
   0.40269358  0.27346653  0.50266427
   0.51912639  0.48523126  0.44669799
   0.51899420  0.42696014  0.42092481
   0.51146490  0.38333903  0.54882867
   0.47852864  0.41617662  0.39512570
   0.52111434  0.39340087  0.50459972
   0.41315643  0.45628545  0.44993071
   0.60478546  0.53791422  0.48139324
   0.49870101  0.63043910  0.40372456
   0.54376423  0.59623594  0.46760027
   0.51773236  0.54423291  0.39196635
   0.50231007  0.27204340  0.39103341
   0.58497361  0.30164195  0.25375651
   0.61226353  0.31245141  0.38259331
   0.38040233  0.41239869  0.53458283
   0.68469572  0.39553619  0.37322217
   0.69674488  0.40280427  0.25798732
   0.74176635  0.30200311  0.42026385
   0.57545067  0.48979729  0.28441703
   0.36534499  0.46364967  0.57511038
   0.59563253  0.51764317  0.40835827
   0.53474539  0.57946832  0.50761866
   0.26737744  0.41863452  0.50019372
   0.20736884  0.70632096  0.46752754
   0.38931048  0.50716072  0.28082759
   0.26201382  0.57226539  0.29911637
   0.41387811  0.59982096  0.58426521
   0.45341959  0.53362396  0.60709156
   0.40897432  0.39295748  0.30148699
   0.58208245  0.53655497  0.38764257
   0.26787648  0.50258837  0.41103122
   0.40825644  0.68989489  0.39758234
   0.31606236  0.62581172  0.40155002
   0.30527504  0.73623829  0.42161740
   0.41781354  0.69969234  0.26996880
   0.38717073  0.60635723  0.31489982
   0.48844753  0.58073901  0.38896577
   0.27512748  0.58921011  0.50028543
   0.60527881  0.49068848  0.53948219
   0.49961751  0.60160082  0.27122495
   0.39754881  0.73887582  0.50713669
   0.72881272  0.51313280  0.38476469
   0.44512180  0.59076290  0.56191260
   0.50208680  0.72410690  0.38252310
   0.59754838  0.60651409  0.31941272
   0.57991550  0.71528351  0.29912712
   0.70753536  0.58206474  0.27106113
   0.62865608  0.67637833  0.40363095
   0.69215924  0.62451003  0.40114142
   0.49478393  0.50317596  0.54962436
   0.42136820  0.51768049  0.61431853
   0.48698645  0.59983361  0.54463708
   0.42502342  0.40557147  0.52437426
   0.58951118  0.72783234  0.50306907
   0.78946330  0.49862448  0.27630140
   0.79106353  0.69964174  0.46932764
   0.78883080  0.51628962  0.50232588
   0.99976149  0.84986721  0.49912226
   0.47866526  0.78183533  0.28989956
   0.69817434  0.78354309  0.45784710
   0.04876038  0.09903332  0.59769132
   0.49273020  0.22300871  0.72353133
   0.72980574  0.21435103  0.49943345
   0.70294340  0.05454695  0.60032759
   0.79965923  0.05064802  0.50244606
   0.21172931  0.30290948  0.53498258
   0.22528002  0.48026359  0.71501153
   0.38732506  0.48846334  0.52545584
   0.39284490  0.38907456  0.69338630
   0.39481388  0.31069242  0.60861905
   0.30048194  0.26506501  0.58584393
   0.43282217  0.30182348  0.75921707
   0.31305038  0.40050892  0.60757732
   0.42170089  0.50118042  0.73514406
   0.56849188  0.44361201  0.55597973
   0.27593708  0.49651762  0.60154073
   0.48361585  0.41960288  0.60527818
   0.36307558  0.54824044  0.38458822
   0.48264939  0.43132440  0.36724439
   0.50060801  0.26805611  0.59957618
   0.50822206  0.51688986  0.47950902
   0.66136906  0.47314795  0.45531772
   0.73894539  0.39411117  0.48895796
   0.60279941  0.31653484  0.61475875
   0.61903066  0.39313459  0.68071729
   0.68729531  0.36642594  0.59709487
   0.73214600  0.42073822  0.68215307
   0.60204040  0.26499354  0.50315572
   0.49694709  0.40685165  0.72621946
   0.58171054  0.29347888  0.72874314
   0.42453829  0.49109708  0.42952051
   0.78754050  0.29975836  0.53130205
   0.39248564  0.52374429  0.51568368
   0.50384768  0.50827582  0.37823980
   0.59414489  0.59743706  0.44725333
   0.52415162  0.52327750  0.57808314
   0.51703408  0.47362295  0.51166983
   0.25965712  0.70043237  0.58996278
   0.31593902  0.59432768  0.60218525
   0.29534034  0.58799001  0.73182975
   0.37595963  0.69009096  0.61673152
   0.39936030  0.62941950  0.69492960
   0.46273634  0.44739184  0.57925580
   0.55038336  0.44885672  0.59046056
   0.59187610  0.49302874  0.49000601
   0.47925854  0.73842042  0.62075360
   0.45484018  0.56801434  0.46611263
   0.46559904  0.38213981  0.46265285
   0.59228470  0.40841266  0.31298524
   0.55936046  0.53644112  0.58315264
   0.43691066  0.40148677  0.48221992
   0.54667247  0.42106396  0.45967313
   0.50384705  0.71258272  0.49523743
   0.72736429  0.50460415  0.59176668
   0.47057746  0.52712943  0.46885199
   0.48704527  0.53723618  0.63800445
   0.51096649  0.60852165  0.71843336
   0.72793354  0.58929550  0.49908684
   0.60085510  0.50957182  0.71849029
   0.64896570  0.42751801  0.44471953
   0.51714603  0.62391484  0.56638186
   0.60214730  0.67126139  0.62139559
   0.57543359  0.68887024  0.72901512
   0.68266539  0.60674369  0.61385490
   0.73598529  0.70319007  0.58429620
   0.68757993  0.58194393  0.73167795
   0.78552282  0.50256180  0.71492931
   0.10090995  0.74323376  0.60029976
   0.50665030  0.79525702  0.51421312
   0.50826887  0.78736340  0.72086217
   0.29885262  0.78411234  0.53142096
   0.55297029  0.00023387  0.70146967
   0.69225412  0.83598380  0.59468884
   0.20323228  0.10147225  0.75327156
   0.70122299  0.99961199  0.94758873
   0.30135037  0.47151736  0.78401114
   0.51565838  0.50459403  0.78957083
   0.69611871  0.46902150  0.78746460
   0.99892256  0.30001579  0.95088406
   0.20188315  0.69828186  0.84743841
   0.45734110  0.70234252  0.78626917
   0.84912086  0.59979186  0.89846232
   0.39912564  0.89983485  0.84931061
   0.94934708  0.89928457  0.00036356
 
 position of ions in cartesian coordinates  (Angst):
   1.61852000  1.55752000  1.58416000
   3.26126000  3.21200000  3.19891000
   3.17249000  3.18255000  0.00016545
   4.75218000  1.61105000  1.57440000
   6.37601000  3.20996000  3.14353000
   6.30034000 15.79350000  3.18278000
   7.92188000  1.70369000  1.53158000
  11.09410000  1.64668000  1.56722000
   9.50585000  3.20514000  3.10777000
   9.48607000  0.12009800  3.01981000
   9.44672000  0.02538800  0.00289426
   9.50938000  3.18615000 15.75810000
  15.80490000  3.11230000  0.05261740
  15.74250000  3.17842000  3.18618000
  14.22790000  1.58956000  1.61160000
  12.65960000  3.20542000  3.14217000
  12.71780000  0.02817420  0.02827670
  12.64860000  0.04774480  3.15266000
  12.67580000  3.18097000 15.80440000
   1.58600000  4.80809000  1.57096000
   3.20082000  6.33344000  3.18792000
   3.15192000  6.32428000  0.01096880
  15.80130000  6.34245000  3.14512000
  15.79190000  6.39174000  0.04133920
   4.75595000  4.74425000  1.55149000
   6.35921000  6.34254000  3.09682000
   7.92175000  4.73900000  1.47657000
  11.08270000  4.73735000  1.52676000
   9.45215000  6.37145000  3.14368000
  11.07330000  7.89768000  1.45764000
  14.20790000  4.76197000  1.59754000
  12.65620000  6.31836000  3.17463000
  12.67120000  6.32030000 15.80130000
   1.58044000  7.90637000  1.60700000
   1.58089000 11.04200000  1.58442000
   3.14357000  9.47026000  3.14808000
   3.14102000  9.45175000  0.01215910
   0.00066545  9.50948000  3.12128000
   4.70353000  7.88280000  1.48466000
   7.90765000  7.84249000  1.44862000
   4.69211000 11.06230000  1.53821000
   6.35087000  9.40940000  3.12546000
   7.88206000 11.03760000  1.46547000
  11.08280000 11.02340000  1.54534000
   9.41049000  9.41732000  3.14554000
   9.48553000  9.49050000 15.78320000
  14.22440000  7.90323000  1.57177000
  14.22850000 11.04790000  1.57473000
  12.65590000  9.47251000  3.18065000
  12.65760000  9.48615000  0.05044370
  15.80530000  9.46967000  0.02406780
   3.15622000 15.80946328  3.14862000
   3.15118000  0.01573620  0.02474290
   1.60418000 14.23580000  1.58541000
   3.16458000 12.62840000  3.15725000
   0.02973050 12.58520000  0.01735740
   0.07046460 12.67480000  3.11584000
   3.13084000 12.64250000  0.02089080
   4.71751000 14.21930000  1.58597000
   6.30651000 12.63390000  3.14276000
   7.85340000 14.14910000  1.57229000
   9.50461000 12.40980000  3.23988000
  11.13810000 14.24480000  1.57278000
  15.80600000  0.02313770  3.16978000
  12.59240000 12.59590000  3.15341000
  14.20250000 14.22630000  1.64444000
   1.53565000  1.58595000  4.71590000
   3.17624000  3.27679000  6.35145000
   1.62811000  1.58635000  7.83224000
   0.00623573  0.01037460  6.31952000
   0.00372289  3.18649000  6.32159000
   4.82490000  1.57020000  4.71089000
   6.38491000  3.23345000  6.40264000
   6.23200000  0.01371750  6.33005000
   7.91198000  1.57856000  4.68756000
  11.11320000  1.69516000  4.73093000
   9.42201000  3.16154000  6.33423000
   9.59047000  0.00360268  6.38233000
  11.02610000  1.66966000  7.83204000
  14.23050000  1.61231000  4.75930000
  12.67940000  3.17009000  6.32232000
  14.30040000  1.61265000  7.90793000
   1.56598000  4.78832000  4.75692000
   3.15670000  6.40237000  6.38518000
   4.71528000  4.77254000  4.73609000
  11.12390000  4.69584000  4.84547000
   0.00779026  6.31359000  6.28190000
  14.22770000  4.77034000  4.76614000
  12.70240000  6.34713000  6.32281000
  14.28860000  7.91495000  4.76556000
  14.30090000  4.78117000  7.90619000
   1.52255000  7.90400000  4.72367000
   1.56739000 11.05680000  4.70930000
   3.14272000  9.44251000  6.32939000
   1.50186000 11.03300000  7.81689000
   4.75603000 11.08370000  4.72574000
  11.14050000 10.97820000  4.81892000
   0.00793297  9.47007000  6.28376000
  14.23790000 10.96830000  4.76180000
  12.64530000  9.41377000  6.37449000
  14.27110000 11.03370000  7.91476000
   3.15748000 15.75010000  6.32157000
   1.58593000 14.21960000  4.72815000
   3.17920000 12.65600000  6.32951000
   1.65318000 14.25650000  7.91188000
   6.34420000 12.68040000  6.38298000
   4.73815000 14.22940000  4.72995000
   7.88620000 14.18810000  4.74182000
   4.75060000 14.27230000  7.92359000
   9.45733000 12.59390000  6.39842000
  11.15220000 14.15250000  4.76899000
  11.08950000 14.24890000  7.89968000
   0.02728420 12.65100000  6.23750000
  12.67510000 15.79450000  6.26484000
  12.70680000 12.62570000  6.35666000
  14.25070000 14.31020000  4.75543000
  14.17630000 14.25740000  7.89401000
   1.56432000  1.59806000 11.10160000
   3.17185000  3.22872000  9.47100000
   3.15852000  0.01117220  9.50913000
   4.75094000  1.53788000  7.91797000
   4.81071000  1.60846000 11.02020000
   6.36670000  3.13475000  9.45333000
   7.88426000  1.63030000 11.04000000
   7.88914000  1.46821000  7.92854000
  11.06880000  1.64963000 11.14760000
   9.45670000  3.15126000  9.40569000
   9.49178000 15.78670000  9.42886000
  15.79180000  3.21756000  9.48990000
  14.22160000  1.59009000 11.08160000
  12.65300000  3.19290000  9.50894000
   1.51773000  4.77741000  7.89796000
   1.57025000  4.74606000 11.06650000
   3.18162000  6.41838000  9.41525000
   1.53615000  7.90501000 11.09920000
   4.74313000  4.77586000 11.08390000
  11.02590000  4.77218000 11.04120000
   0.00535132  6.30735000  9.52129000
  14.23100000  4.77053000 11.04390000
  12.66200000  6.33856000  9.42671000
  14.25330000  7.90116000 11.04280000
   1.52402000  7.92530000  7.90429000
   1.53573000 11.01710000 11.16090000
   3.10346000  9.41035000  9.51038000
  15.79900000  9.47904000  9.51884000
   4.76667000 11.01820000 11.05640000
  11.03070000 11.08030000 11.02560000
  14.35100000  7.87097000  7.93719000
  12.60440000  9.44022000  9.40859000
  14.21630000 11.03480000 11.07680000
   1.58314000 14.25590000 11.08370000
   3.19045000 12.69000000  9.50347000
   6.29556000 15.80540000  9.51034000
   6.28662000 12.67380000  9.48249000
   4.76195000 14.25200000 11.06240000
   7.82760000 14.22520000 11.07040000
   7.83315000 14.29270000  7.94805000
  11.03480000 14.19030000 11.12930000
   9.25098000 12.57810000  9.50239000
  12.69800000 15.76090000  9.58524000
  15.78020000 12.64080000  9.56166000
  15.77290000 15.73970000  9.50893000
  14.23610000 14.20780000 11.10850000
  12.72860000 12.62210000  9.51125000
   0.03433280  0.04073640  0.01518270
   1.58767000  1.59276000 14.25140000
   3.19779000  3.28047000 12.66630000
  15.79860000  3.12789000 12.67020000
   6.29594000  3.15808000 15.77500000
   6.26418000  0.01257170 15.75730000
   4.73523000  1.61350000 14.23420000
   6.32094000  3.23799000 12.62190000
   6.30416000  0.08882810 12.65730000
   7.89210000  1.61616000 14.22000000
  11.09470000  1.67351000 14.21430000
   9.47815000  3.19969000 12.62680000
   9.50587000  0.01654470 12.73170000
  14.23560000  1.58262000 14.23890000
  12.64490000  3.18949000 12.62700000
   1.62877000  4.75293000 14.21680000
   3.16512000  6.34187000 12.62520000
   1.60227000  7.88911000 14.23970000
  15.80060000  6.29811000 12.66460000
   6.28808000  6.27801000 15.79600000
   4.76320000  4.77358000 14.23700000
   6.37507000  6.40905000 12.70300000
   4.75810000  7.89019000 14.27470000
   7.91445000  4.77530000 14.24810000
   9.51341000  6.28066000 15.79250000
  11.08690000  4.75890000 14.23090000
   9.49708000  6.36093000 12.72800000
   7.87840000  7.90403000 14.36000000
  11.07080000  7.90623000 14.30080000
  14.16860000  4.74700000 14.18870000
  12.64900000  6.33075000 12.61580000
  14.26550000  7.84818000 14.21760000
   1.54776000 11.03420000 14.27310000
   3.15500000  9.37678000 12.62960000
   6.28129000  9.48174000  0.00548687
   4.78703000 11.04560000 14.28890000
   6.31776000  9.49745000 12.66510000
   7.89392000 11.05470000 14.28230000
   9.38487000  9.39501000 12.66680000
  11.04240000 11.04630000 14.22440000
  15.80729946  9.47672000 12.69040000
  12.57780000  9.46790000 12.58170000
  14.25780000 11.11070000 14.23010000
   3.15348000 15.76710000 12.70970000
   1.56395000 14.21860000 14.24380000
   3.15912000 12.69240000 12.61730000
   0.02603830 12.65320000 12.65990000
   6.29716000 12.64970000  0.00513620
   6.26387000 12.58400000 12.61400000
   4.65573000 14.22010000 14.27520000
   9.50639000 12.61850000 15.78320000
   7.95614000 14.21190000 14.26480000
  11.08150000 14.13930000 14.19270000
   9.43296000 12.58480000 12.65420000
  12.65550000 12.60750000  0.00706941
  12.66970000 15.80480000 12.65710000
  15.80970000 15.80680000 12.66220000
  14.20000000 14.19600000 14.17160000
  12.63620000 12.60060000 12.62940000
   1.60568000  3.19697000  2.42566000
   7.15619000  0.03033570  1.54811000
   7.50068000  4.71580000  3.27619000
   7.44323000  7.92985000  3.19938000
  10.65090000  8.06505000  3.28092000
   4.54901000  8.17936000  3.32199000
   8.37539000 10.99260000  3.38131000
   9.50404000 14.18460000  3.80866000
   9.53098000 13.36840000  1.69665000
  14.23440000 12.62410000  3.96272000
   3.20490000  1.61725000  5.54361000
   8.21803000  3.41183000  4.55854000
   4.78590000  3.35295000  7.50220000
   8.00033000  3.26828000  7.70027000
   7.95961000  0.00126545  5.58291000
  10.31700000  0.02973610  4.67418000
   3.24545000  7.49155000  4.55919000
   6.24258000  5.03639000  6.48165000
   4.39647000  4.79853000  6.48723000
   4.83231000  6.44923000  4.08074000
   4.85291000  6.46072000  6.00678000
   6.47802000  4.18510000  4.76520000
   7.85391000  6.34746000  4.18081000
   7.29201000  7.60270000  8.55925000
   6.36668000  4.32357000  7.94724000
   8.20751000  7.67162000  7.06240000
   8.20542000  6.75034000  6.65492000
   8.08638000  6.06068000  8.67711000
   7.56565000  6.57985000  6.24703000
   8.23894000  6.21976000  7.97784000
   6.53210000  7.21398000  7.11351000
   9.56180000  8.50455000  7.61094000
   7.88458000  9.96739000  6.38298000
   8.59704000  9.42663000  7.39287000
   8.18547000  8.60445000  6.19708000
   7.94164000  4.30107000  6.18233000
   9.24857000  4.76903000  4.01195000
   9.68003000  4.93993000  6.04889000
   6.01425000  6.52012000  8.45188000
  10.82520000  6.25352000  5.90073000
  11.01570000  6.36843000  4.07884000
  11.72750000  4.77474000  6.64447000
   9.09801000  7.74381000  4.49670000
   5.77619000  7.33041000  9.09263000
   9.41709000  8.18406000  6.45624000
   8.45445000  9.16153000  8.02557000
   4.22730000  6.61871000  7.90818000
   3.27855000 11.16710000  7.39172000
   6.15509000  8.01833000  4.43995000
   4.14250000  9.04765000  4.72910000
   6.54351000  9.48331000  9.23737000
   7.16867000  8.43672000  9.59826000
   6.46598000  6.21275000  4.76658000
   9.20286000  8.48306000  6.12872000
   4.23519000  7.94604000  6.49850000
   6.45463000 10.90740000  6.28587000
   4.99702000  9.89423000  6.34860000
   4.82647000 11.64010000  6.66587000
   6.60573000 11.06230000  4.26827000
   6.12126000  9.58665000  4.97864000
   7.72247000  9.18162000  6.14964000
   4.34983000  9.31555000  7.90963000
   9.56960000  7.75790000  8.52934000
   7.89907000  9.51145000  4.28813000
   6.28534000 11.68180000  8.01795000
  11.52270000  8.11275000  6.08322000
   7.03748000  9.34010000  8.88397000
   7.93811000 11.44830000  6.04778000
   9.44738000  9.58913000  5.04999000
   9.16860000 11.30880000  4.72927000
  11.18630000  9.20258000  4.28554000
   9.93920000 10.69370000  6.38150000
  10.94320000  9.87365000  6.34214000
   7.82265000  7.95533000  8.68969000
   6.66193000  8.18465000  9.71252000
   7.69937000  9.48351000  8.61084000
   6.71972000  6.41218000  8.29048000
   9.32031000 11.50720000  7.95364000
  12.48160000  7.88337000  4.36839000
  12.50690000 11.06150000  7.42018000
  12.47160000  8.16266000  7.94189000
  15.80646370 13.43660000  7.89124000
   7.56781000 12.36100000  4.58338000
  11.03830000 12.38800000  7.23867000
   0.77091300  1.56574000  9.44964000
   7.79018000  3.52582000 11.43920000
  11.53840000  3.38894000  7.89616000
  11.11370000  0.86240000  9.49132000
  12.64280000  0.80075700  7.94379000
   3.34749000  4.78907000  8.45820000
   3.56173000  7.59308000 11.30450000
   6.12370000  7.72272000  8.30758000
   6.21097000  6.15136000 10.96260000
   6.24210000  4.91212000  9.62241000
   4.75069000  4.19074000  9.26233000
   6.84302000  4.77190000 12.00340000
   4.94940000  6.33214000  9.60594000
   6.66719000  7.92378000 11.62280000
   8.98799000  7.01361000  8.79017000
   4.36263000  7.85006000  9.51050000
   7.64608000  6.63402000  9.56959000
   5.74031000  8.66781000  6.08043000
   7.63080000  6.81934000  5.80622000
   7.91473000  4.23803000  9.47944000
   8.03511000  8.17215000  7.58115000
  10.45640000  7.48058000  7.19868000
  11.68290000  6.23099000  7.73054000
   9.53040000  5.00449000  9.71948000
   9.78702000  6.21555000 10.76230000
  10.86630000  5.79328000  9.44021000
  11.57540000  6.65197000 10.78500000
   9.51840000  4.18961000  7.95501000
   7.85685000  6.43242000 11.48170000
   9.19698000  4.63997000 11.52160000
   6.71205000  7.76436000  6.79082000
  12.45120000  4.73925000  8.40001000
   6.20529000  8.28052000  8.15308000
   7.96595000  8.03596000  5.98006000
   9.39357000  9.44562000  7.07118000
   8.28696000  8.27314000  9.13963000
   8.17443000  7.48809000  8.08962000
   4.10524000 11.07400000  9.32745000
   4.99507000  9.39646000  9.52069000
   4.66940000  9.29626000 11.57040000
   5.94401000 10.91050000  9.75067000
   6.31398000  9.95127000 10.98700000
   7.31597000  7.07337000  9.15817000
   8.70169000  7.09653000  9.33532000
   9.35770000  7.79490000  7.74711000
   7.57719000 11.67460000  9.81426000
   7.19113000  8.98044000  7.36935000
   7.36123000  6.04172000  7.31465000
   9.36416000  6.45710000  4.94837000
   8.84362000  8.48126000  9.21978000
   6.90766000  6.34760000  7.62401000
   8.64302000  6.65712000  7.26754000
   7.96594000 11.26610000  7.82982000
  11.49980000  7.97791000  9.35597000
   7.43994000  8.33404000  7.41266000
   7.70030000  8.49383000 10.08700000
   8.07850000  9.62087000 11.35860000
  11.50880000  9.31690000  7.89068000
   9.49966000  8.05645000 11.35950000
  10.26030000  6.75916000  7.03112000
   8.17620000  9.86424000  8.95463000
   9.52009000 10.61280000  9.82441000
   9.09774000 10.89120000 11.52590000
  10.79310000  9.59276000  9.70519000
  11.63610000 11.11760000  9.23786000
  10.87080000  9.20067000 11.56800000
  12.41930000  7.94562000 11.30320000
   1.59541000 11.75070000  9.49088000
   8.01026000 12.57320000  8.12983000
   8.03585000 12.44840000 11.39700000
   4.72493000 12.39700000  8.40189000
   8.74259000  0.00369752 11.09040000
  10.94470000 13.21710000  9.40217000
   3.21315000  1.60430000 11.90940000
  11.08650000 15.80410000 14.98160000
   4.76442000  7.45480000 12.39540000
   8.15268000  7.97775000 12.48330000
  11.00580000  7.41534000 12.45000000
  15.79320000  4.74332000 15.03370000
   3.19182000 11.04000000 13.39820000
   7.23067000 11.10420000 12.43110000
  13.42480000  9.48285000 14.20490000
   6.31027000 14.22660000 13.42780000
  15.00940000 14.21790000  0.00574790
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:  100377

 maximum and minimum number of plane-waves per node :     12561    12537

 maximum number of plane-waves:    100377
 maximum index in each direction: 
   IXMAX=   28   IYMAX=   28   IZMAX=   28
   IXMIN=  -28   IYMIN=  -28   IZMIN=  -28


 real space projection operators:
  total allocation   :      97791.73 KBytes
  max/ min on nodes  :      12678.75      11768.30


 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    95857. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      35523. kBytes
   fftplans  :       5145. kBytes
   grid      :       7562. kBytes
   one-center:        762. kBytes
   wavefun   :      16865. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 57   NGY = 57   NGZ = 57
  (NGX  =180   NGY  =180   NGZ  =180)
  gives a total of 185193 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron    1506.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator          535
 Maximum index for augmentation-charges          573 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.112
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0328: real time    0.0335


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


    POTLOK:  cpu time    1.0729: real time    1.1735
    SETDIJ:  cpu time    0.0473: real time    0.0476
     EDDAV:  cpu time   11.0969: real time   11.1187
       DOS:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time   12.2179: real time   12.3406

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.5746594E+04  (-0.6527590E+05)
 number of electron    1506.0000000 magnetization 
 augmentation part     1506.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     10395.40341666
  Ewald energy   TEWEN  =    -67471.74368186
  -Hartree energ DENC   =     -2380.38173190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =    -10352.38286906
  PAW double counting   =     41213.62613989   -27893.24847048
  entropy T*S    EENTRO =        -0.02671819
  eigenvalues    EBANDS =     14382.90004033
  atomic energy  EATOM  =     47852.44756564
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      5746.59369103 eV

  energy without entropy =     5746.62040922  energy(sigma->0) =     5746.60259709


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




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


     EDDAV:  cpu time   12.1722: real time   12.1918
       DOS:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   12.1736: real time   12.1932

 eigenvalue-minimisations  :  2148
 total energy-change (2. order) :-0.8195911E+04  (-0.7698852E+04)
 number of electron    1506.0000000 magnetization 
 augmentation part     1506.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     10395.40341666
  Ewald energy   TEWEN  =    -67471.74368186
  -Hartree energ DENC   =     -2380.38173190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =    -10352.38286906
  PAW double counting   =     41213.62613989   -27893.24847048
  entropy T*S    EENTRO =        -0.01904035
  eigenvalues    EBANDS =      6186.98162095
  atomic energy  EATOM  =     47852.44756564
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2449.31705052 eV

  energy without entropy =    -2449.29801017  energy(sigma->0) =    -2449.31070373


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




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


     EDDAV:  cpu time   15.1653: real time   15.4653
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time   15.1659: real time   15.4659

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) :-0.9770265E+03  (-0.9343505E+03)
 number of electron    1506.0000000 magnetization 
 augmentation part     1506.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     10395.40341666
  Ewald energy   TEWEN  =    -67471.74368186
  -Hartree energ DENC   =     -2380.38173190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =    -10352.38286906
  PAW double counting   =     41213.62613989   -27893.24847048
  entropy T*S    EENTRO =        -0.01600872
  eigenvalues    EBANDS =      5209.95204286
  atomic energy  EATOM  =     47852.44756564
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3426.34359698 eV

  energy without entropy =    -3426.32758826  energy(sigma->0) =    -3426.33826074


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




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


     EDDAV:  cpu time   14.0842: real time   14.0892
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time   14.0847: real time   14.0897

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) :-0.4418492E+02  (-0.4280101E+02)
 number of electron    1506.0000000 magnetization 
 augmentation part     1506.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     10395.40341666
  Ewald energy   TEWEN  =    -67471.74368186
  -Hartree energ DENC   =     -2380.38173190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =    -10352.38286906
  PAW double counting   =     41213.62613989   -27893.24847048
  entropy T*S    EENTRO =         0.00515813
  eigenvalues    EBANDS =      5165.74595650
  atomic energy  EATOM  =     47852.44756564
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3470.52851648 eV

  energy without entropy =    -3470.53367461  energy(sigma->0) =    -3470.53023586


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




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


     EDDAV:  cpu time   18.2761: real time   18.2924
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.4093: real time    0.4093
    MIXING:  cpu time    0.0046: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time   18.6908: real time   18.7079

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) :-0.1984509E+01  (-0.1946427E+01)
 number of electron    1506.0000007 magnetization 
 augmentation part      142.4469993 magnetization 

 Broyden mixing:
  rms(total) = 0.72686E+01    rms(broyden)= 0.72681E+01
  rms(prec ) = 0.86420E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     10395.40341666
  Ewald energy   TEWEN  =    -67471.74368186
  -Hartree energ DENC   =     -2380.38173190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =    -10352.38286906
  PAW double counting   =     41213.62613989   -27893.24847048
  entropy T*S    EENTRO =         0.00578188
  eigenvalues    EBANDS =      5163.76082425
  atomic energy  EATOM  =     47852.44756564
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3472.51302499 eV

  energy without entropy =    -3472.51880687  energy(sigma->0) =    -3472.51495228


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




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


    POTLOK:  cpu time    0.1345: real time    0.1528
    SETDIJ:  cpu time    0.0189: real time    0.0189
    EDDIAG:  cpu time    2.0970: real time    2.0977
  RMM-DIIS:  cpu time    3.5591: real time    3.5595
    ORTHCH:  cpu time    0.7811: real time    0.7812
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.1857: real time    0.1857
    MIXING:  cpu time    0.0030: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    6.7802: real time    6.8006

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.1353844E+03  (-0.2221982E+02)
 number of electron    1506.0000011 magnetization 
 augmentation part      151.2033378 magnetization 

 Broyden mixing:
  rms(total) = 0.36612E+01    rms(broyden)= 0.36611E+01
  rms(prec ) = 0.49527E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6676
  1.6676

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     10395.40341666
  Ewald energy   TEWEN  =    -67471.74368186
  -Hartree energ DENC   =     -2036.49153769
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =    -10277.58449140
  PAW double counting   =     45258.45773543   -32106.21696537
  entropy T*S    EENTRO =         0.00411712
  eigenvalues    EBANDS =      5048.59520084
  atomic energy  EATOM  =     47852.44756564
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3337.12864063 eV

  energy without entropy =    -3337.13275776  energy(sigma->0) =    -3337.13001301


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




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


    POTLOK:  cpu time    0.1917: real time    0.2038
    SETDIJ:  cpu time    0.0445: real time    0.0445
    EDDIAG:  cpu time    2.3513: real time    2.3522
  RMM-DIIS:  cpu time    3.7357: real time    3.7356
    ORTHCH:  cpu time    0.8256: real time    0.8256
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.2983: real time    0.2984
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    7.4505: real time    7.4636

 eigenvalue-minimisations  :  2064
 total energy-change (2. order) : 0.5919638E+01  (-0.1585750E+02)
 number of electron    1506.0000009 magnetization 
 augmentation part      155.1301484 magnetization 

 Broyden mixing:
  rms(total) = 0.27334E+01    rms(broyden)= 0.27333E+01
  rms(prec ) = 0.67091E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1205
  1.8426  0.3984

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     10395.40341666
  Ewald energy   TEWEN  =    -67471.74368186
  -Hartree energ DENC   =     -1896.76364576
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =    -10235.16516754
  PAW double counting   =     48824.05813353   -35762.95202041
  entropy T*S    EENTRO =        -0.01189122
  eigenvalues    EBANDS =      4963.51828793
  atomic energy  EATOM  =     47852.44756564
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3331.20900302 eV

  energy without entropy =    -3331.19711180  energy(sigma->0) =    -3331.20503928


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




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


    POTLOK:  cpu time    0.3380: real time    0.3901
    SETDIJ:  cpu time    0.0436: real time    0.0436
    EDDIAG:  cpu time    1.9086: real time    1.9206
  RMM-DIIS:  cpu time    3.5995: real time    3.5997
    ORTHCH:  cpu time    0.4676: real time    0.4676
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.3307: real time    0.3306
    MIXING:  cpu time    0.0108: real time    0.0108
    --------------------------------------------
      LOOP:  cpu time    6.6995: real time    6.7637

 eigenvalue-minimisations  :  2024
 total energy-change (2. order) : 0.3948492E+02  (-0.7401043E+01)
 number of electron    1506.0000012 magnetization 
 augmentation part      157.8386265 magnetization 

 Broyden mixing:
  rms(total) = 0.12304E+01    rms(broyden)= 0.12304E+01
  rms(prec ) = 0.25533E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9873
  1.9942  0.6537  0.3139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     10395.40341666
  Ewald energy   TEWEN  =    -67471.74368186
  -Hartree energ DENC   =     -1817.75097150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =    -10210.21946406
  PAW double counting   =     50966.37401126   -37952.54646792
  entropy T*S    EENTRO =         0.01267185
  eigenvalues    EBANDS =      4946.29884102
  atomic energy  EATOM  =     47852.44756564
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3291.72407891 eV

  energy without entropy =    -3291.73675076  energy(sigma->0) =    -3291.72830286


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




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


    POTLOK:  cpu time    0.1666: real time    0.1872
    SETDIJ:  cpu time    0.0426: real time    0.0435
    EDDIAG:  cpu time    1.8715: real time    1.8909
  RMM-DIIS:  cpu time    3.6597: real time    3.6596
    ORTHCH:  cpu time    0.7690: real time    0.7690
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.2749: real time    0.2749
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    6.7875: real time    6.8286

 eigenvalue-minimisations  :  2054
 total energy-change (2. order) : 0.4786300E+01  (-0.1937142E+01)
 number of electron    1506.0000012 magnetization 
 augmentation part      160.0169433 magnetization 

 Broyden mixing:
  rms(total) = 0.67013E+00    rms(broyden)= 0.67009E+00
  rms(prec ) = 0.19047E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8915
  2.0070  0.6429  0.6429  0.2729

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     10395.40341666
  Ewald energy   TEWEN  =    -67471.74368186
  -Hartree energ DENC   =     -1795.89480108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =    -10191.76630708
  PAW double counting   =     52978.70482691   -40001.47907520
  entropy T*S    EENTRO =         0.05657368
  eigenvalues    EBANDS =      4947.33370379
  atomic energy  EATOM  =     47852.44756564
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3286.93777854 eV

  energy without entropy =    -3286.99435222  energy(sigma->0) =    -3286.95663644


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




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


    POTLOK:  cpu time    0.1604: real time    0.1870
    SETDIJ:  cpu time    0.0199: real time    0.0199
    EDDIAG:  cpu time    1.6950: real time    1.7279
  RMM-DIIS:  cpu time    3.7932: real time    3.7934
    ORTHCH:  cpu time    0.5418: real time    0.5418
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.3459: real time    0.3460
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    6.5600: real time    6.6196

 eigenvalue-minimisations  :  2070
 total energy-change (2. order) : 0.2470982E+01  (-0.3886858E+00)
 number of electron    1506.0000012 magnetization 
 augmentation part      160.3169017 magnetization 

 Broyden mixing:
  rms(total) = 0.36667E+00    rms(broyden)= 0.36666E+00
  rms(prec ) = 0.59065E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8916
  1.9740  1.1846  0.7583  0.2948  0.2464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     10395.40341666
  Ewald energy   TEWEN  =    -67471.74368186
  -Hartree energ DENC   =     -1800.53460119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =    -10190.11776445
  PAW double counting   =     53398.88588568   -40426.91349003
  entropy T*S    EENTRO =         0.01103641
  eigenvalues    EBANDS =      4958.09483628
  atomic energy  EATOM  =     47852.44756564
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3284.46679686 eV

  energy without entropy =    -3284.47783327  energy(sigma->0) =    -3284.47047567


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




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


    POTLOK:  cpu time    0.2137: real time    0.3118
    SETDIJ:  cpu time    0.0275: real time    0.0275
    EDDIAG:  cpu time    2.4037: real time    2.4037
  RMM-DIIS:  cpu time    4.0779: real time    4.0780
    ORTHCH:  cpu time    0.7394: real time    0.7393
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.2867: real time    0.2867
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    7.7527: real time    7.8508

 eigenvalue-minimisations  :  2152
 total energy-change (2. order) : 0.3458489E+00  (-0.1344707E+00)
 number of electron    1506.0000012 magnetization 
 augmentation part      160.3365653 magnetization 

 Broyden mixing:
  rms(total) = 0.22074E+00    rms(broyden)= 0.22073E+00
  rms(prec ) = 0.32340E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9432
  1.8910  1.8910  0.7586  0.5862  0.2907  0.2418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     10395.40341666
  Ewald energy   TEWEN  =    -67471.74368186
  -Hartree energ DENC   =     -1809.53377980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =    -10190.16539464
  PAW double counting   =     53994.24980542   -41026.97560948
  entropy T*S    EENTRO =         0.01652465
  eigenvalues    EBANDS =      4972.18020550
  atomic energy  EATOM  =     47852.44756564
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3284.12094793 eV

  energy without entropy =    -3284.13747257  energy(sigma->0) =    -3284.12645614


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




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


    POTLOK:  cpu time    0.1859: real time    0.1993
    SETDIJ:  cpu time    0.0166: real time    0.0166
    EDDIAG:  cpu time    1.7678: real time    1.7678
  RMM-DIIS:  cpu time    3.9251: real time    3.9268
    ORTHCH:  cpu time    0.7425: real time    0.7424
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.2992: real time    0.2992
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    6.9406: real time    6.9558

 eigenvalue-minimisations  :  1982
 total energy-change (2. order) : 0.1137418E+00  (-0.5235657E-01)
 number of electron    1506.0000012 magnetization 
 augmentation part      160.2599963 magnetization 

 Broyden mixing:
  rms(total) = 0.11204E+00    rms(broyden)= 0.11204E+00
  rms(prec ) = 0.23962E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9509
  2.2209  1.7303  1.0034  0.7106  0.4586  0.2918  0.2406

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     10395.40341666
  Ewald energy   TEWEN  =    -67471.74368186
  -Hartree energ DENC   =     -1817.02922144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =    -10190.18835717
  PAW double counting   =     54571.53772678   -41608.49161059
  entropy T*S    EENTRO =         0.01391797
  eigenvalues    EBANDS =      4984.04303789
  atomic energy  EATOM  =     47852.44756564
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3284.00720611 eV

  energy without entropy =    -3284.02112408  energy(sigma->0) =    -3284.01184543


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




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


    POTLOK:  cpu time    0.1688: real time    0.1937
    SETDIJ:  cpu time    0.0256: real time    0.0256
    EDDIAG:  cpu time    1.8106: real time    1.8107
  RMM-DIIS:  cpu time    3.8053: real time    3.8063
    ORTHCH:  cpu time    0.7577: real time    0.7577
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.2743: real time    0.2743
    MIXING:  cpu time    0.0037: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    6.8470: real time    6.8729

 eigenvalue-minimisations  :  2190
 total energy-change (2. order) :-0.1262405E-02  (-0.2009936E-01)
 number of electron    1506.0000012 magnetization 
 augmentation part      160.2483265 magnetization 

 Broyden mixing:
  rms(total) = 0.92761E-01    rms(broyden)= 0.92760E-01
  rms(prec ) = 0.24366E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8967
  2.3187  1.5849  1.2693  0.7089  0.4909  0.2963  0.2391  0.2655

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     10395.40341666
  Ewald energy   TEWEN  =    -67471.74368186
  -Hartree energ DENC   =     -1818.45824361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =    -10189.80754708
  PAW double counting   =     54765.52763676   -41804.05370983
  entropy T*S    EENTRO =         0.01659240
  eigenvalues    EBANDS =      4986.65950241
  atomic energy  EATOM  =     47852.44756564
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3284.00846852 eV

  energy without entropy =    -3284.02506091  energy(sigma->0) =    -3284.01399931


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




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


    POTLOK:  cpu time    0.1419: real time    0.1516
    SETDIJ:  cpu time    0.0253: real time    0.0253
    EDDIAG:  cpu time    1.7117: real time    1.7122
  RMM-DIIS:  cpu time    3.4310: real time    3.4314
    ORTHCH:  cpu time    0.5067: real time    0.5067
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.1407: real time    0.1407
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    5.9606: real time    5.9711

 eigenvalue-minimisations  :  2021
 total energy-change (2. order) : 0.3732301E-01  (-0.6213726E-02)
 number of electron    1506.0000012 magnetization 
 augmentation part      160.2825475 magnetization 

 Broyden mixing:
  rms(total) = 0.39729E-01    rms(broyden)= 0.39728E-01
  rms(prec ) = 0.59459E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9035
  2.3780  1.5577  1.5577  0.6929  0.6929  0.4832  0.2906  0.2419  0.2365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     10395.40341666
  Ewald energy   TEWEN  =    -67471.74368186
  -Hartree energ DENC   =     -1818.71185087
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =    -10189.24133969
  PAW double counting   =     54932.23014835   -41972.21508310
  entropy T*S    EENTRO =         0.01510024
  eigenvalues    EBANDS =      4987.84457913
  atomic energy  EATOM  =     47852.44756564
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3283.97114550 eV

  energy without entropy =    -3283.98624574  energy(sigma->0) =    -3283.97617891


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




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


    POTLOK:  cpu time    0.1960: real time    0.2185
    SETDIJ:  cpu time    0.0319: real time    0.0319
    EDDIAG:  cpu time    1.7557: real time    1.7557
  RMM-DIIS:  cpu time    3.9259: real time    3.9259
    ORTHCH:  cpu time    0.7582: real time    0.7582
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2835: real time    0.2835
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    6.9551: real time    6.9775

 eigenvalue-minimisations  :  2110
 total energy-change (2. order) : 0.1967426E-02  (-0.1815874E-02)
 number of electron    1506.0000012 magnetization 
 augmentation part      160.3038281 magnetization 

 Broyden mixing:
  rms(total) = 0.20820E-01    rms(broyden)= 0.20820E-01
  rms(prec ) = 0.35570E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9203
  2.4494  1.6731  1.6731  0.8638  0.7534  0.5592  0.4628  0.2912  0.2428  0.2345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     10395.40341666
  Ewald energy   TEWEN  =    -67471.74368186
  -Hartree energ DENC   =     -1819.06617057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =    -10189.05241322
  PAW double counting   =     55002.12889302   -42042.44870725
  entropy T*S    EENTRO =         0.01450786
  eigenvalues    EBANDS =      4988.34741166
  atomic energy  EATOM  =     47852.44756564
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3283.96917807 eV

  energy without entropy =    -3283.98368593  energy(sigma->0) =    -3283.97401403


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




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


    POTLOK:  cpu time    0.1927: real time    0.2302
    SETDIJ:  cpu time    0.0227: real time    0.0227
    EDDIAG:  cpu time    1.5472: real time    1.5472
  RMM-DIIS:  cpu time    3.8419: real time    3.8419
    ORTHCH:  cpu time    0.5195: real time    0.5195
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.1722: real time    0.1722
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    6.2992: real time    6.3368

 eigenvalue-minimisations  :  2206
 total energy-change (2. order) :-0.8989420E-03  (-0.7550813E-03)
 number of electron    1506.0000012 magnetization 
 augmentation part      160.3088536 magnetization 

 Broyden mixing:
  rms(total) = 0.15581E-01    rms(broyden)= 0.15581E-01
  rms(prec ) = 0.39477E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8901
  2.4889  1.8489  1.5635  0.9921  0.7156  0.5945  0.4772  0.3423  0.2913  0.2422
  0.2346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     10395.40341666
  Ewald energy   TEWEN  =    -67471.74368186
  -Hartree energ DENC   =     -1819.63159080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =    -10189.06479386
  PAW double counting   =     55037.72814992   -42078.00370667
  entropy T*S    EENTRO =         0.01522211
  eigenvalues    EBANDS =      4988.87934184
  atomic energy  EATOM  =     47852.44756564
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3283.97007702 eV

  energy without entropy =    -3283.98529912  energy(sigma->0) =    -3283.97515105


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




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


    POTLOK:  cpu time    0.1330: real time    0.1484
    SETDIJ:  cpu time    0.0320: real time    0.0320
    EDDIAG:  cpu time    1.5275: real time    1.5276
  RMM-DIIS:  cpu time    3.7547: real time    3.7548
    ORTHCH:  cpu time    0.7735: real time    0.7735
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.2848: real time    0.2848
    MIXING:  cpu time    0.0040: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    6.5105: real time    6.5261

 eigenvalue-minimisations  :  2059
 total energy-change (2. order) : 0.6033282E-03  (-0.2376362E-03)
 number of electron    1506.0000012 magnetization 
 augmentation part      160.3060596 magnetization 

 Broyden mixing:
  rms(total) = 0.78581E-02    rms(broyden)= 0.78579E-02
  rms(prec ) = 0.15424E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8763
  2.5295  1.9831  1.4480  1.1137  0.6766  0.6766  0.6103  0.4475  0.2917  0.2339
  0.2429  0.2615

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     10395.40341666
  Ewald energy   TEWEN  =    -67471.74368186
  -Hartree energ DENC   =     -1820.07895298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =    -10189.09556718
  PAW double counting   =     55057.18736517   -42097.38164917
  entropy T*S    EENTRO =         0.01480361
  eigenvalues    EBANDS =      4989.27722642
  atomic energy  EATOM  =     47852.44756564
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3283.96947369 eV

  energy without entropy =    -3283.98427730  energy(sigma->0) =    -3283.97440823


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




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


    POTLOK:  cpu time    0.1335: real time    0.1614
    SETDIJ:  cpu time    0.0182: real time    0.0182
    EDDIAG:  cpu time    1.9677: real time    1.9725
  RMM-DIIS:  cpu time    3.7001: real time    3.7002
    ORTHCH:  cpu time    0.6752: real time    0.6752
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    1.8617: real time    1.8618
    MIXING:  cpu time    0.0102: real time    0.0101
    --------------------------------------------
      LOOP:  cpu time    8.3673: real time    8.4002

 eigenvalue-minimisations  :  2010
 total energy-change (2. order) : 0.1210509E-03  (-0.5613820E-04)
 number of electron    1506.0000012 magnetization 
 augmentation part      160.3028678 magnetization 

 Broyden mixing:
  rms(total) = 0.38492E-02    rms(broyden)= 0.38492E-02
  rms(prec ) = 0.55397E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9009
  2.5827  2.0761  1.4155  1.4155  0.8798  0.7589  0.6378  0.4913  0.4390  0.2912
  0.2337  0.2424  0.2473

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     10395.40341666
  Ewald energy   TEWEN  =    -67471.74368186
  -Hartree energ DENC   =     -1820.39167446
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =    -10189.12345166
  PAW double counting   =     55066.06811137   -42106.19645595
  entropy T*S    EENTRO =         0.01508375
  eigenvalues    EBANDS =      4989.55173387
  atomic energy  EATOM  =     47852.44756564
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3283.96935264 eV

  energy without entropy =    -3283.98443639  energy(sigma->0) =    -3283.97438055


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




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


    POTLOK:  cpu time    0.1718: real time    0.1860
    SETDIJ:  cpu time    0.0287: real time    0.0287
    EDDIAG:  cpu time    1.5098: real time    1.5141
  RMM-DIIS:  cpu time    3.8191: real time    3.8192
    ORTHCH:  cpu time    0.7677: real time    0.7678
       DOS:  cpu time    0.0010: real time    0.0009
    CHARGE:  cpu time    0.2877: real time    0.2877
    MIXING:  cpu time    0.0040: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    6.5897: real time    6.6083

 eigenvalue-minimisations  :  2138
 total energy-change (2. order) :-0.1577438E-04  (-0.3349522E-04)
 number of electron    1506.0000012 magnetization 
 augmentation part      160.3003339 magnetization 

 Broyden mixing:
  rms(total) = 0.26710E-02    rms(broyden)= 0.26709E-02
  rms(prec ) = 0.60056E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9003
  2.6220  2.1460  1.5247  1.5247  0.9655  0.7304  0.5929  0.5929  0.4667  0.4246
  0.2913  0.2337  0.2423  0.2464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     10395.40341666
  Ewald energy   TEWEN  =    -67471.74368186
  -Hartree energ DENC   =     -1820.57895464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =    -10189.13718773
  PAW double counting   =     55068.46612787   -42108.52082164
  entropy T*S    EENTRO =         0.01490292
  eigenvalues    EBANDS =      4989.67926438
  atomic energy  EATOM  =     47852.44756564
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3283.96936841 eV

  energy without entropy =    -3283.98427133  energy(sigma->0) =    -3283.97433605


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




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


    POTLOK:  cpu time    0.1589: real time    0.1778
    SETDIJ:  cpu time    0.0188: real time    0.0188
    EDDIAG:  cpu time    1.7568: real time    1.7596
  RMM-DIIS:  cpu time    3.9824: real time    3.9827
    ORTHCH:  cpu time    0.5527: real time    0.5547
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.2363: real time    0.2363
    MIXING:  cpu time    0.0110: real time    0.0110
    --------------------------------------------
      LOOP:  cpu time    6.7177: real time    6.7416

 eigenvalue-minimisations  :  2191
 total energy-change (2. order) : 0.1560298E-04  (-0.1114630E-04)
 number of electron    1506.0000012 magnetization 
 augmentation part      160.2997937 magnetization 

 Broyden mixing:
  rms(total) = 0.19320E-02    rms(broyden)= 0.19320E-02
  rms(prec ) = 0.42591E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8754
  2.6430  2.1881  1.5293  1.5293  1.0002  0.6987  0.6685  0.6685  0.4839  0.4382
  0.2916  0.2338  0.2430  0.2462  0.2685

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     10395.40341666
  Ewald energy   TEWEN  =    -67471.74368186
  -Hartree energ DENC   =     -1820.62679101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =    -10189.13736171
  PAW double counting   =     55068.33297463   -42108.34037104
  entropy T*S    EENTRO =         0.01514870
  eigenvalues    EBANDS =      4989.67974718
  atomic energy  EATOM  =     47852.44756564
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3283.96935281 eV

  energy without entropy =    -3283.98450151  energy(sigma->0) =    -3283.97440238


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




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


    POTLOK:  cpu time    0.7366: real time    0.8147
    SETDIJ:  cpu time    0.0247: real time    0.0247
    EDDIAG:  cpu time    1.7000: real time    1.7001
  RMM-DIIS:  cpu time    3.8230: real time    3.8233
    ORTHCH:  cpu time    0.7672: real time    0.7672
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.3101: real time    0.3101
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    7.3663: real time    7.4447

 eigenvalue-minimisations  :  2009
 total energy-change (2. order) : 0.2150848E-04  (-0.3293309E-05)
 number of electron    1506.0000012 magnetization 
 augmentation part      160.3001647 magnetization 

 Broyden mixing:
  rms(total) = 0.98144E-03    rms(broyden)= 0.98141E-03
  rms(prec ) = 0.13814E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8932
  2.6770  2.2400  1.8601  1.2284  1.2284  0.8931  0.7963  0.6114  0.5915  0.4780
  0.4281  0.2913  0.2337  0.2502  0.2436  0.2408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     10395.40341666
  Ewald energy   TEWEN  =    -67471.74368186
  -Hartree energ DENC   =     -1820.63765064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =    -10189.13391136
  PAW double counting   =     55067.63621375   -42107.60455656
  entropy T*S    EENTRO =         0.01509112
  eigenvalues    EBANDS =      4989.64818194
  atomic energy  EATOM  =     47852.44756564
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3283.96933130 eV

  energy without entropy =    -3283.98442242  energy(sigma->0) =    -3283.97436167


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




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


    POTLOK:  cpu time    0.1612: real time    0.1885
    SETDIJ:  cpu time    0.0202: real time    0.0202
    EDDIAG:  cpu time    1.8610: real time    1.8610
  RMM-DIIS:  cpu time    4.1203: real time    4.1206
    ORTHCH:  cpu time    0.6345: real time    0.6345
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.4095: real time    0.4096
    MIXING:  cpu time    0.0149: real time    0.0149
    --------------------------------------------
      LOOP:  cpu time    7.2225: real time    7.2500

 eigenvalue-minimisations  :  2013
 total energy-change (2. order) : 0.8611969E-05  (-0.1910899E-05)
 number of electron    1506.0000012 magnetization 
 augmentation part      160.3010754 magnetization 

 Broyden mixing:
  rms(total) = 0.44979E-03    rms(broyden)= 0.44975E-03
  rms(prec ) = 0.61789E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9093
  2.7254  2.2918  1.9592  1.3892  1.3892  0.9626  0.7121  0.6682  0.6682  0.5340
  0.4757  0.4253  0.2913  0.2337  0.2488  0.2425  0.2410

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     10395.40341666
  Ewald energy   TEWEN  =    -67471.74368186
  -Hartree energ DENC   =     -1820.62225635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =    -10189.12818231
  PAW double counting   =     55066.62393238   -42106.56869391
  entropy T*S    EENTRO =         0.01507513
  eigenvalues    EBANDS =      4989.60350192
  atomic energy  EATOM  =     47852.44756564
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3283.96932269 eV

  energy without entropy =    -3283.98439782  energy(sigma->0) =    -3283.97434773


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




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


    POTLOK:  cpu time    0.1821: real time    0.2071
    SETDIJ:  cpu time    0.0190: real time    0.0190
    EDDIAG:  cpu time    1.7293: real time    1.7293
  RMM-DIIS:  cpu time    3.5386: real time    3.5385
    ORTHCH:  cpu time    0.7029: real time    0.7028
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.1432: real time    0.1432
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    6.3191: real time    6.3440

 eigenvalue-minimisations  :  1820
 total energy-change (2. order) : 0.4687048E-05  (-0.7349138E-06)
 number of electron    1506.0000012 magnetization 
 augmentation part      160.3016639 magnetization 

 Broyden mixing:
  rms(total) = 0.31248E-03    rms(broyden)= 0.31246E-03
  rms(prec ) = 0.46665E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9204
  2.7697  2.4144  1.8842  1.5997  1.1205  1.1205  0.8718  0.8718  0.6749  0.5459
  0.5459  0.4645  0.4259  0.2913  0.2337  0.2488  0.2427  0.2409

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     10395.40341666
  Ewald energy   TEWEN  =    -67471.74368186
  -Hartree energ DENC   =     -1820.61610421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =    -10189.12583871
  PAW double counting   =     55065.86475382   -42105.79866817
  entropy T*S    EENTRO =         0.01507905
  eigenvalues    EBANDS =      4989.58415979
  atomic energy  EATOM  =     47852.44756564
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3283.96931800 eV

  energy without entropy =    -3283.98439705  energy(sigma->0) =    -3283.97434435


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




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


    POTLOK:  cpu time    0.1793: real time    0.2082
    SETDIJ:  cpu time    0.0597: real time    0.0598
    EDDIAG:  cpu time    2.0778: real time    2.0778
  RMM-DIIS:  cpu time    2.5423: real time    2.5423
    ORTHCH:  cpu time    0.8177: real time    0.8177
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.1531: real time    0.1531
    MIXING:  cpu time    0.0038: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    5.8343: real time    5.8633

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) : 0.3108893E-05  (-0.1119614E-06)
 number of electron    1506.0000012 magnetization 
 augmentation part      160.3015195 magnetization 

 Broyden mixing:
  rms(total) = 0.19227E-03    rms(broyden)= 0.19226E-03
  rms(prec ) = 0.44324E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9051
  2.7917  2.4472  1.8121  1.8121  1.1194  1.1194  0.8637  0.8637  0.6822  0.5580
  0.5580  0.4699  0.4283  0.4139  0.2913  0.2337  0.2489  0.2426  0.2409

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     10395.40341666
  Ewald energy   TEWEN  =    -67471.74368186
  -Hartree energ DENC   =     -1820.62715136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =    -10189.12730781
  PAW double counting   =     55065.56798311   -42105.49755666
  entropy T*S    EENTRO =         0.01508132
  eigenvalues    EBANDS =      4989.59233608
  atomic energy  EATOM  =     47852.44756564
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3283.96931489 eV

  energy without entropy =    -3283.98439621  energy(sigma->0) =    -3283.97434200


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




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


    POTLOK:  cpu time    0.3566: real time    0.3758
    SETDIJ:  cpu time    0.0163: real time    0.0163
    EDDIAG:  cpu time    1.4397: real time    1.4401
  RMM-DIIS:  cpu time    2.1611: real time    2.1632
    ORTHCH:  cpu time    0.6865: real time    0.6865
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.3108: real time    0.3108
    MIXING:  cpu time    0.0049: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    4.9770: real time    4.9988

 eigenvalue-minimisations  :  1141
 total energy-change (2. order) : 0.1151930E-05  (-0.4592322E-07)
 number of electron    1506.0000012 magnetization 
 augmentation part      160.3014057 magnetization 

 Broyden mixing:
  rms(total) = 0.97140E-04    rms(broyden)= 0.97137E-04
  rms(prec ) = 0.16685E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9023
  2.8284  2.4680  1.8566  1.8566  1.1625  1.1625  0.8392  0.8392  0.8426  0.6336
  0.6336  0.5043  0.4669  0.4253  0.2913  0.2337  0.2409  0.2426  0.2487  0.2695

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     10395.40341666
  Ewald energy   TEWEN  =    -67471.74368186
  -Hartree energ DENC   =     -1820.63259407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =    -10189.12805652
  PAW double counting   =     55065.46417432   -42105.39246661
  entropy T*S    EENTRO =         0.01508200
  eigenvalues    EBANDS =      4989.59724669
  atomic energy  EATOM  =     47852.44756564
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3283.96931374 eV

  energy without entropy =    -3283.98439574  energy(sigma->0) =    -3283.97434107


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




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


    POTLOK:  cpu time    0.1721: real time    0.1890
    SETDIJ:  cpu time    0.0271: real time    0.0271
    EDDIAG:  cpu time    1.8606: real time    1.8607
  RMM-DIIS:  cpu time    2.3141: real time    2.3156
    ORTHCH:  cpu time    0.7170: real time    0.7170
       DOS:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    5.0915: real time    5.1101

 eigenvalue-minimisations  :  1141
 total energy-change (2. order) : 0.4960893E-06  (-0.2777838E-07)
 number of electron    1506.0000012 magnetization 
 augmentation part      160.3014057 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     10395.40341666
  Ewald energy   TEWEN  =    -67471.74368186
  -Hartree energ DENC   =     -1820.63631631
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =    -10189.12843126
  PAW double counting   =     55065.38225370   -42105.31012750
  entropy T*S    EENTRO =         0.01508195
  eigenvalues    EBANDS =      4989.60092572
  atomic energy  EATOM  =     47852.44756564
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3283.96931324 eV

  energy without entropy =    -3283.98439520  energy(sigma->0) =    -3283.97434056


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




 average (electrostatic) potential at core
  the test charge radii are     1.1823  0.5201
  (the norm of the test charge is              1.0000)
       1 -38.3758       2 -38.4334       3 -38.3962       4 -38.3489       5 -38.4910
       6 -38.4822       7 -38.3594       8 -38.3138       9 -38.4122      10 -38.4560
      11 -38.5130      12 -38.3425      13 -38.4102      14 -38.4129      15 -38.2730
      16 -38.3110      17 -38.4406      18 -38.3238      19 -38.3308      20 -38.4295
      21 -38.4716      22 -38.3553      23 -38.3758      24 -38.4491      25 -38.2984
      26 -38.3083      27 -38.2437      28 -38.2511      29 -38.3913      30 -38.2595
      31 -38.3128      32 -38.4054      33 -38.3457      34 -38.3330      35 -38.2390
      36 -38.4816      37 -38.3834      38 -38.3620      39 -38.2203      40 -38.2122
      41 -38.3405      42 -38.5937      43 -38.3214      44 -38.3399      45 -38.5932
      46 -38.3450      47 -38.3284      48 -38.3086      49 -38.5226      50 -38.4298
      51 -38.4089      52 -38.3643      53 -38.3125      54 -38.2758      55 -38.3702
      56 -38.3433      57 -38.4162      58 -38.3264      59 -38.3265      60 -38.4998
      61 -38.4998      62 -38.5509      63 -38.4299      64 -38.3126      65 -38.4539
      66 -38.3896      67 -38.4544      68 -38.5790      69 -38.4600      70 -38.4100
      71 -38.3881      72 -38.3661      73 -38.5735      74 -38.4472      75 -38.4211
      76 -38.3967      77 -38.5123      78 -38.4986      79 -38.4450      80 -38.3227
      81 -38.5207      82 -38.4999      83 -38.3094      84 -38.3294      85 -38.7847
      86 -38.9108      87 -38.3228      88 -38.3129      89 -38.4634      90 -38.2891
      91 -38.3579      92 -38.2483      93 -38.2865      94 -38.4417      95 -38.3718
      96 -38.8842      97 -38.8342      98 -38.3246      99 -38.3446     100 -38.4319
     101 -38.3464     102 -38.4736     103 -38.3128     104 -38.4394     105 -38.4198
     106 -38.4062     107 -38.3380     108 -38.4629     109 -38.3334     110 -38.5773
     111 -38.4909     112 -38.5495     113 -38.4492     114 -38.4483     115 -38.4690
     116 -38.3957     117 -38.4448     118 -38.5409     119 -38.4707     120 -38.4473
     121 -38.3076     122 -38.3353     123 -38.3175     124 -38.4533     125 -38.2375
     126 -38.4440     127 -38.3912     128 -38.5826     129 -38.4455     130 -38.3651
     131 -38.4652     132 -38.2963     133 -38.3527     134 -38.3144     135 -38.3259
     136 -38.8459     137 -38.9830     138 -38.3636     139 -38.3432     140 -38.4921
     141 -38.2985     142 -38.1840     143 -38.4102     144 -38.3468     145 -38.3746
     146 -38.8856     147 -38.7986     148 -38.1947     149 -38.5000     150 -38.3301
     151 -38.3533     152 -38.5056     153 -38.3497     154 -38.2075     155 -38.3408
     156 -38.4420     157 -38.1163     158 -38.5064     159 -38.6884     160 -38.4957
     161 -38.5577     162 -38.4964     163 -38.2887     164 -38.4510     165 -38.3684
     166 -38.3207     167 -38.4146     168 -38.4027     169 -38.3516     170 -38.4658
     171 -38.3045     172 -38.2916     173 -38.4766     174 -38.3490     175 -38.3790
     176 -38.4115     177 -38.4472     178 -38.3255     179 -38.3086     180 -38.3593
     181 -38.3202     182 -38.3369     183 -38.4068     184 -38.2938     185 -38.2832
     186 -38.3355     187 -38.2622     188 -38.2847     189 -38.2898     190 -38.3370
     191 -38.5769     192 -38.1805     193 -38.3658     194 -38.3742     195 -38.5705
     196 -38.4218     197 -38.3604     198 -38.5086     199 -38.3281     200 -38.3846
     201 -38.4980     202 -38.3582     203 -38.2694     204 -38.3622     205 -38.4241
     206 -38.5995     207 -38.3985     208 -38.4377     209 -38.2894     210 -38.4280
     211 -38.3213     212 -38.4013     213 -38.4613     214 -38.3732     215 -38.4896
     216 -38.4279     217 -38.4175     218 -38.4702     219 -38.3929     220 -38.3379
     221 -38.3472     222 -38.3808     223 -38.3491     224 -32.5447     225 -32.5324
     226 -31.1891     227 -31.4465     228 -31.1571     229 -31.0225     230 -31.2655
     231 -32.0051     232 -32.4681     233 -32.4030     234 -32.4059     235 -30.9744
     236 -31.0267     237 -31.1749     238 -32.5024     239 -32.3294     240 -31.3480
     241 -29.8116     242 -31.1959     243 -31.6333     244 -29.9544     245 -31.1760
     246 -30.4117     247 -39.5906     248 -30.0743     249 -37.4831     250 -36.6841
     251 -33.0266     252 -38.8717     253 -34.3750     254 -33.9710     255 -35.0103
     256 -31.4763     257 -35.3719     258 -38.1461     259 -30.1503     260 -31.0914
     261 -30.2592     262 -33.2526     263 -30.4484     264 -31.4060     265 -31.2815
     266 -30.1848     267 -32.0646     268 -37.1065     269 -35.6273     270 -29.9105
     271 -31.0983     272 -29.9480     273 -30.5831     274 -33.7170     275 -39.4105
     276 -30.2658     277 -37.2874     278 -29.9399     279 -29.8676     280 -30.2112
     281 -30.8511     282 -30.9858     283 -30.3573     284 -34.6879     285 -29.3646
     286 -34.5074     287 -30.1646     288 -30.4547     289 -29.9842     290 -37.2103
     291 -30.2676     292 -29.9748     293 -30.9532     294 -31.1769     295 -30.4137
     296 -30.8621     297 -41.7692     298 -36.1132     299 -37.0461     300 -36.6204
     301 -30.6738     302 -30.9072     303 -31.0873     304 -31.2688     305 -32.5084
     306 -30.9832     307 -31.0145     308 -32.6502     309 -30.8359     310 -31.2004
     311 -32.5238     312 -32.5028     313 -31.1569     314 -30.6970     315 -35.9187
     316 -30.0131     317 -30.0130     318 -31.1702     319 -31.0764     320 -30.2100
     321 -29.9761     322 -36.0703     323 -29.9995     324 -33.7805     325 -29.4893
     326 -36.9910     327 -29.8170     328 -40.7651     329 -31.7929     330 -30.3354
     331 -30.1247     332 -30.1256     333 -30.3473     334 -31.1541     335 -30.0191
     336 -29.6862     337 -31.0120     338 -33.4925     339 -31.1329     340 -34.4858
     341 -35.2893     342 -32.3954     343 -39.4336     344 -38.4146     345 -31.2110
     346 -29.7939     347 -31.3416     348 -30.8636     349 -30.7200     350 -36.7415
     351 -35.4992     352 -36.3915     353 -30.7819     354 -34.3673     355 -34.9594
     356 -30.2078     357 -35.4607     358 -37.8338     359 -34.5813     360 -30.7164
     361 -30.0099     362 -39.2719     363 -33.9870     364 -29.7553     365 -30.3964
     366 -29.6568     367 -31.2883     368 -33.0610     369 -29.7563     370 -30.6150
     371 -30.0321     372 -31.0557     373 -30.7034     374 -30.9757     375 -32.4950
     376 -31.8004     377 -31.1503     378 -31.1056     379 -32.6621     380 -32.0477
     381 -32.5607     382 -32.4411     383 -30.9108     384 -31.0267     385 -31.0673
     386 -32.4828     387 -32.5049     388 -31.2802     389 -32.5913     390 -32.4195
     391 -32.5077
 
 
 
 E-fermi :   7.5810     XC(G=0): -12.8683     alpha+bet :-14.2834


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5098      2.00000
      2     -14.4957      2.00000
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    626       5.7002      2.00000
    627       5.7061      2.00000
    628       5.7185      2.00000
    629       5.7223      2.00000
    630       5.7311      2.00000
    631       5.7406      2.00000
    632       5.7469      2.00000
    633       5.7492      2.00000
    634       5.7591      2.00000
    635       5.7712      2.00000
    636       5.7796      2.00000
    637       5.7868      2.00000
    638       5.7942      2.00000
    639       5.8024      2.00000
    640       5.8132      2.00000
    641       5.8183      2.00000
    642       5.8248      2.00000
    643       5.8324      2.00000
    644       5.8372      2.00000
    645       5.8533      2.00000
    646       5.8574      2.00000
    647       5.8576      2.00000
    648       5.8700      2.00000
    649       5.8719      2.00000
    650       5.8755      2.00000
    651       5.8860      2.00000
    652       5.8960      2.00000
    653       5.9284      2.00000
    654       5.9366      2.00000
    655       5.9465      2.00000
    656       5.9518      2.00000
    657       5.9629      2.00000
    658       5.9658      2.00000
    659       5.9834      2.00000
    660       5.9892      2.00000
    661       6.0109      2.00000
    662       6.0189      2.00000
    663       6.0318      2.00000
    664       6.0521      2.00000
    665       6.0540      2.00000
    666       6.0574      2.00000
    667       6.0737      2.00000
    668       6.0868      2.00000
    669       6.1002      2.00000
    670       6.1090      2.00000
    671       6.1144      2.00000
    672       6.1210      2.00000
    673       6.1487      2.00000
    674       6.1594      2.00000
    675       6.1669      2.00000
    676       6.1726      2.00000
    677       6.1823      2.00000
    678       6.1874      2.00000
    679       6.2122      2.00000
    680       6.2215      2.00000
    681       6.2290      2.00000
    682       6.2372      2.00000
    683       6.2662      2.00000
    684       6.2806      2.00000
    685       6.2948      2.00000
    686       6.3103      2.00000
    687       6.3247      2.00000
    688       6.3529      2.00000
    689       6.3766      2.00000
    690       6.3899      2.00000
    691       6.3979      2.00000
    692       6.4073      2.00000
    693       6.4207      2.00000
    694       6.4515      2.00000
    695       6.4652      2.00000
    696       6.4780      2.00000
    697       6.4798      2.00000
    698       6.4914      2.00000
    699       6.5195      2.00000
    700       6.5247      2.00000
    701       6.5464      2.00000
    702       6.5583      2.00000
    703       6.5634      2.00000
    704       6.5713      2.00000
    705       6.5838      2.00000
    706       6.6014      2.00000
    707       6.6061      2.00000
    708       6.6195      2.00000
    709       6.6388      2.00000
    710       6.6483      2.00000
    711       6.6579      2.00000
    712       6.6714      2.00000
    713       6.6833      2.00000
    714       6.7189      2.00000
    715       6.7467      2.00000
    716       6.7519      2.00000
    717       6.7618      2.00000
    718       6.7899      2.00000
    719       6.8085      2.00000
    720       6.8089      2.00000
    721       6.8358      2.00000
    722       6.8501      2.00000
    723       6.8672      2.00000
    724       6.8960      2.00000
    725       6.9253      2.00000
    726       6.9472      2.00000
    727       6.9700      2.00000
    728       7.0139      2.00000
    729       7.0711      2.00000
    730       7.1133      2.00000
    731       7.1910      2.00000
    732       7.2233      2.00001
    733       7.2451      2.00002
    734       7.2839      2.00022
    735       7.3074      2.00076
    736       7.3205      2.00144
    737       7.3372      2.00304
    738       7.3837      2.01747
    739       7.4046      2.03177
    740       7.4132      2.03905
    741       7.4214      2.04657
    742       7.4377      2.06106
    743       7.4675      2.06807
    744       7.4752      2.06026
    745       7.4862      2.03764
    746       7.4989      1.99045
    747       7.5118      1.91383
    748       7.5151      1.88918
    749       7.5321      1.72745
    750       7.5382      1.65608
    751       7.5479      1.52748
    752       7.5547      1.42744
    753       7.5598      1.34980
    754       7.5894      0.85708
    755       7.6053      0.60181
    756       7.6110      0.51677
    757       7.6198      0.39425
    758       7.6370      0.19683
    759       7.6428      0.14369
    760       7.6483      0.09979
    761       7.6649      0.00130
    762       7.6754     -0.03680
    763       7.6791     -0.04615
    764       7.6835     -0.05513
    765       7.6915     -0.06576
    766       7.6981     -0.06995
    767       7.7147     -0.06760
    768       7.7211     -0.06342
    769       7.7242     -0.06107
    770       7.7362     -0.05055
    771       7.7515     -0.03666
    772       7.7594     -0.03011
    773       7.7773     -0.01797
    774       7.7797     -0.01665
    775       7.7902     -0.01171
    776       7.7928     -0.01072
    777       7.8084     -0.00598
    778       7.8125     -0.00508
    779       7.8211     -0.00355
    780       7.8335     -0.00207
    781       7.8366     -0.00179
    782       7.8559     -0.00071
    783       7.8599     -0.00058
    784       7.8819     -0.00018
    785       7.8841     -0.00016
    786       7.8902     -0.00011
    787       7.8978     -0.00007
    788       7.9063     -0.00004
    789       7.9410     -0.00000
    790       7.9478     -0.00000
    791       7.9606     -0.00000
    792       7.9660     -0.00000
    793       7.9799     -0.00000
    794       7.9986     -0.00000
    795       8.0019     -0.00000
    796       8.0125     -0.00000
    797       8.0218     -0.00000
    798       8.0415     -0.00000
    799       8.0497     -0.00000
    800       8.0557     -0.00000
    801       8.0613     -0.00000
    802       8.0781     -0.00000
    803       8.0951     -0.00000
    804       8.1002     -0.00000
    805       8.1106     -0.00000
    806       8.1241     -0.00000
    807       8.1423     -0.00000
    808       8.1484     -0.00000
    809       8.1522     -0.00000
    810       8.1716     -0.00000
    811       8.1873     -0.00000
    812       8.2020     -0.00000
    813       8.2143     -0.00000
    814       8.2242     -0.00000
    815       8.2317     -0.00000
    816       8.2523     -0.00000
    817       8.2668     -0.00000
    818       8.2838     -0.00000
    819       8.3078     -0.00000
    820       8.3121     -0.00000
    821       8.3346     -0.00000
    822       8.3392     -0.00000
    823       8.3540     -0.00000
    824       8.3677     -0.00000
    825       8.3698     -0.00000
    826       8.3742     -0.00000
    827       8.3860     -0.00000
    828       8.4011     -0.00000
    829       8.4100     -0.00000
    830       8.4188     -0.00000
    831       8.4266     -0.00000
    832       8.4327     -0.00000
    833       8.4354     -0.00000
    834       8.4558     -0.00000
    835       8.4612     -0.00000
    836       8.4745     -0.00000
    837       8.4809     -0.00000
    838       8.4977     -0.00000
    839       8.5014     -0.00000
    840       8.5109     -0.00000
    841       8.5249     -0.00000
    842       8.5287     -0.00000
    843       8.5364     -0.00000
    844       8.5522     -0.00000
    845       8.5595     -0.00000
    846       8.5644     -0.00000
    847       8.5737     -0.00000
    848       8.5845     -0.00000
    849       8.5903     -0.00000
    850       8.6025     -0.00000
    851       8.6048     -0.00000
    852       8.6218     -0.00000
    853       8.6281     -0.00000
    854       8.6359     -0.00000
    855       8.6434     -0.00000
    856       8.6470     -0.00000
    857       8.6591     -0.00000
    858       8.6714     -0.00000
    859       8.6735     -0.00000
    860       8.6824     -0.00000
    861       8.6926     -0.00000
    862       8.7006     -0.00000
    863       8.7080     -0.00000
    864       8.7116     -0.00000
    865       8.7306     -0.00000
    866       8.7400     -0.00000
    867       8.7492     -0.00000
    868       8.7558     -0.00000
    869       8.7611     -0.00000
    870       8.7697     -0.00000
    871       8.7736     -0.00000
    872       8.7837     -0.00000
    873       8.8013     -0.00000
    874       8.8033     -0.00000
    875       8.8174     -0.00000
    876       8.8382     -0.00000
    877       8.8479     -0.00000
    878       8.8599     -0.00000
    879       8.8643     -0.00000
    880       8.8723     -0.00000
    881       8.8767     -0.00000
    882       8.8952     -0.00000
    883       8.9072     -0.00000
    884       8.9116     -0.00000
    885       8.9262     -0.00000
    886       8.9407     -0.00000
    887       8.9465     -0.00000
    888       8.9534     -0.00000
    889       8.9811     -0.00000
    890       8.9890     -0.00000
    891       9.0012     -0.00000
    892       9.0212     -0.00000
    893       9.0264     -0.00000
    894       9.0432     -0.00000
    895       9.0640     -0.00000
    896       9.0728     -0.00000
    897       9.0836     -0.00000
    898       9.1013     -0.00000
    899       9.1142     -0.00000
    900       9.1214     -0.00000
    901       9.1296     -0.00000
    902       9.1388     -0.00000
    903       9.1452     -0.00000
    904       9.1550     -0.00000
    905       9.1608     -0.00000
    906       9.1732     -0.00000
    907       9.1815     -0.00000
    908       9.1969     -0.00000
    909       9.2054     -0.00000
    910       9.2099     -0.00000
    911       9.2269     -0.00000
    912       9.2363     -0.00000
    913       9.2398     -0.00000
    914       9.2475     -0.00000
    915       9.2608     -0.00000
    916       9.2703     -0.00000
    917       9.2813     -0.00000
    918       9.2892     -0.00000
    919       9.2938     -0.00000
    920       9.3054     -0.00000
    921       9.3096     -0.00000
    922       9.3266     -0.00000
    923       9.3319     -0.00000
    924       9.3381     -0.00000
    925       9.3482     -0.00000
    926       9.3573     -0.00000
    927       9.3684     -0.00000
    928       9.3786     -0.00000
    929       9.3911     -0.00000
    930       9.4006     -0.00000
    931       9.4091     -0.00000
    932       9.4156     -0.00000
    933       9.4295     -0.00000
    934       9.4348     -0.00000
    935       9.4450     -0.00000
    936       9.4549     -0.00000
    937       9.4610     -0.00000
    938       9.4685     -0.00000
    939       9.4856     -0.00000
    940       9.4885     -0.00000
    941       9.4932     -0.00000
    942       9.5019     -0.00000
    943       9.5204     -0.00000
    944       9.5308     -0.00000
    945       9.5442     -0.00000
    946       9.5446     -0.00000
    947       9.5623     -0.00000
    948       9.5701     -0.00000
    949       9.5815     -0.00000
    950       9.5839     -0.00000
    951       9.5981     -0.00000
    952       9.6027     -0.00000
    953       9.6300     -0.00000
    954       9.6373     -0.00000
    955       9.6511     -0.00000
    956       9.6656     -0.00000
    957       9.6836     -0.00000
    958       9.7010     -0.00000
    959       9.7332     -0.00000
    960       9.7612     -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
 -6.953   0.001   0.001  -0.003  -0.000   0.117   0.000   0.000
  0.001  -6.959  -0.001   0.000   0.007   0.000   0.116  -0.000
  0.001  -0.001  -6.971  -0.000  -0.007   0.000  -0.000   0.116
 -0.003   0.000  -0.000  -6.945  -0.000  -0.000   0.000  -0.000
 -0.000   0.007  -0.007  -0.000  -6.977  -0.000   0.001  -0.001
  0.117   0.000   0.000  -0.000  -0.000   0.082   0.000   0.000
  0.000   0.116  -0.000   0.000   0.001   0.000   0.082  -0.000
  0.000  -0.000   0.116  -0.000  -0.001   0.000  -0.000   0.082
 -0.000   0.000  -0.000   0.118  -0.000  -0.000  -0.000  -0.000
 -0.000   0.001  -0.001  -0.000   0.116  -0.000   0.000  -0.000
 -0.000   0.007  -0.001  -0.000  -0.008   0.000   0.000  -0.000
  0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000   0.000
  0.002   0.010  -0.010   0.000  -0.021   0.000  -0.000  -0.000
  0.000   0.013   0.005   0.002  -0.004  -0.000   0.000   0.000
  0.009   0.000  -0.001   0.003   0.001   0.000  -0.000  -0.000
 -0.001  -0.005   0.005  -0.000   0.011  -0.000   0.000   0.000
 -0.000  -0.007  -0.004  -0.001   0.002   0.000  -0.000  -0.000
 -0.005  -0.000   0.000  -0.002  -0.000  -0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.091   0.011   0.004  -0.001  -0.001  -0.722  -0.003  -0.005   0.001  -0.000  -0.017   0.001   0.001  -0.000  -0.014   0.001
  0.011   1.055   0.005   0.000   0.013  -0.003  -0.758   0.008   0.007   0.031  -0.044   0.008  -0.032  -0.021  -0.001   0.006
  0.004   0.005   0.686  -0.008   0.000  -0.006   0.007  -0.608   0.000  -0.014   0.006  -0.001   0.004   0.004  -0.001  -0.003
 -0.001   0.000  -0.008   1.077  -0.005   0.001   0.007   0.000  -0.714  -0.003   0.008  -0.002  -0.001   0.001  -0.016   0.000
 -0.001   0.013   0.000  -0.005   0.666  -0.000   0.037  -0.014  -0.003  -0.629   0.019  -0.003   0.018   0.002   0.004  -0.007
 -0.722  -0.003  -0.006   0.001  -0.000   0.604  -0.001   0.009   0.005   0.002   0.012  -0.003  -0.001   0.001  -0.003  -0.001
 -0.003  -0.758   0.007   0.007   0.037  -0.001   0.765  -0.039  -0.005  -0.152  -0.043   0.040  -0.060  -0.036   0.001   0.002
 -0.005   0.008  -0.608   0.000  -0.014   0.009  -0.039   0.627   0.001   0.045   0.009  -0.010   0.016   0.009   0.004   0.002
  0.001   0.007   0.000  -0.714  -0.003   0.005  -0.005   0.001   0.591   0.004  -0.008   0.000   0.001   0.004   0.006  -0.000
 -0.000   0.031  -0.014  -0.003  -0.629   0.002  -0.152   0.045   0.004   0.752   0.046  -0.039   0.053   0.032  -0.002   0.001
 -0.017  -0.044   0.006   0.008   0.019   0.012  -0.043   0.009  -0.008   0.046   1.416  -0.321  -0.037  -0.018   0.004   0.004
  0.001   0.008  -0.001  -0.002  -0.003  -0.003   0.040  -0.010   0.000  -0.039  -0.321   0.100  -0.028  -0.014   0.001   0.002
  0.001  -0.032   0.004  -0.001   0.018  -0.001  -0.060   0.016   0.001   0.053  -0.037  -0.028   0.292   0.005  -0.004  -0.020
 -0.000  -0.021   0.004   0.001   0.002   0.001  -0.036   0.009   0.004   0.032  -0.018  -0.014   0.005   0.305   0.004  -0.001
 -0.014  -0.001  -0.001  -0.016   0.004  -0.003   0.001   0.004   0.006  -0.002   0.004   0.001  -0.004   0.004   0.295  -0.000
  0.001   0.006  -0.003   0.000  -0.007  -0.001   0.002   0.002  -0.000   0.001   0.004   0.002  -0.020  -0.001  -0.000   0.002
  0.000   0.007   0.002   0.001  -0.001  -0.000  -0.001  -0.003  -0.001  -0.002   0.002   0.001  -0.001  -0.020  -0.000   0.000
  0.005   0.000   0.000   0.003  -0.000  -0.003  -0.000  -0.000  -0.001   0.000   0.000  -0.000   0.000  -0.000  -0.019   0.000


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


    CHARGE:  cpu time    0.3003: real time    0.3051
    FORLOC:  cpu time    0.0895: real time    0.0895
    FORNL :  cpu time    1.5573: real time    1.5578
    STRESS:  cpu time    6.1900: real time    6.1958
    FORCOR:  cpu time    0.2181: real time    0.2240
    FORHAR:  cpu time    0.1192: real time    0.1195
    MIXING:  cpu time    0.0063: real time    0.0066
    OFIELD:  cpu time    0.0004: real time    0.0007

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z 10395.40342 10395.40342 10395.40342
  Ewald  -22447.40336-22444.55327-22580.85796    58.83288   -75.93937  -186.79011
  Hartree   622.65195   598.25736   599.73272    49.32271   -15.37851   -91.24897
  E(xc)   -6600.99374 -6602.69093 -6601.33225     1.41941     0.53818     0.21518
  Local    1103.53197  1133.54115  1235.37929  -102.13588    66.81015   261.46645
  n-local -3075.56573 -3070.43882 -3076.00496    -6.54925    -0.11591    -5.78449
  augment  1206.53600  1206.38860  1206.43737     0.65292     0.07511     0.62785
  Kinetic 19225.21803 19193.21306 19254.91483    -8.36784    11.59487     8.08533
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     429.37855   409.12057   433.67245    -6.82503   -12.41549   -13.42875
  in kB     174.07483   165.86202   175.81563    -2.76694    -5.03338    -5.44417
  external pressure =      171.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      4.09 kB
  total pressure  =    176.00 kB
  Total+kin.   178.530     170.034     179.451      -2.827      -5.073      -5.609

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     3951.98
      direct lattice vectors                 reciprocal lattice vectors
    15.810234548  0.000000000  0.000000000     0.063250169  0.000000000  0.000000000
     0.000000000 15.810234548  0.000000000     0.000000000  0.063250169  0.000000000
     0.000000000  0.000000000 15.810234548     0.000000000  0.000000000  0.063250169

  length of vectors
    15.810234548 15.810234548 15.810234548     0.063250169  0.063250169  0.063250169


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.464E+01 0.153E+01 -.168E+01   0.457E+01 -.327E+01 0.822E+00   -.263E+00 0.160E+01 0.700E+00   -.557E-04 -.194E-03 0.511E-04
   -.128E+02 -.625E+01 -.155E+02   0.146E+02 0.646E+01 0.160E+02   -.158E+01 -.113E+00 -.305E+00   -.222E-03 -.105E-03 0.228E-03
   -.365E+01 -.466E+01 0.239E+01   0.377E+01 0.442E+01 -.263E+01   -.419E+00 -.635E-01 0.331E+00   -.232E-03 -.187E-03 -.131E-03
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   -.896E+01 0.161E+02 0.132E+02   0.104E+02 -.173E+02 -.149E+02   -.786E+00 0.154E+01 0.994E+00   0.162E-04 0.380E-05 -.839E-04
   -.129E+02 0.691E+01 0.160E+02   0.141E+02 -.713E+01 -.183E+02   -.101E+01 0.123E+00 0.167E+01   0.451E-04 -.127E-04 -.953E-04
   0.168E+02 0.212E+02 -.321E+02   -.233E+02 -.211E+02 0.345E+02   0.258E+01 -.140E+01 0.111E+01   0.552E-04 -.585E-04 -.108E-04
   -.220E+02 0.170E+02 -.491E+02   0.182E+02 -.166E+02 0.651E+02   0.247E+01 -.571E+00 -.623E+01   0.579E-04 -.546E-04 -.419E-04
   -.322E+02 0.147E+02 0.128E+01   0.312E+02 -.208E+02 -.439E+01   0.142E+01 0.398E+01 0.232E+01   0.130E-04 -.501E-04 -.549E-04
   -.597E+01 0.252E+02 -.387E+01   0.809E+01 -.282E+02 0.466E+01   -.545E+00 0.178E+01 -.693E+00   0.236E-04 -.170E-04 -.513E-04
   0.362E+02 -.453E+02 0.123E+02   -.426E+02 0.555E+02 -.133E+02   0.231E+01 -.533E+01 0.704E+00   0.249E-04 0.215E-04 -.576E-04
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   0.171E+01 0.343E+00 -.175E+02   -.172E+01 -.440E+00 0.186E+02   0.489E-01 0.113E+00 -.165E+01   -.178E-04 0.105E-03 0.971E-04
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   0.253E+02 0.242E+02 0.965E+01   -.331E+02 -.217E+02 -.143E+02   0.388E+01 -.223E+01 0.878E-01   0.717E-04 -.136E-04 -.245E-04
   -.364E+02 0.344E+02 0.551E+01   0.444E+02 -.368E+02 -.400E+01   -.324E+01 0.844E+00 -.235E+01   0.385E-04 -.225E-05 0.338E-05
   0.426E+01 0.120E+02 -.631E+00   -.423E+01 -.125E+02 0.413E+00   0.464E+00 0.368E+00 0.397E-01   0.227E-04 -.470E-04 -.457E-04
   0.238E+02 0.341E+01 -.144E+01   -.251E+02 -.435E+01 0.162E+01   0.145E+01 0.319E+00 0.349E-01   -.353E-04 0.705E-06 -.302E-04
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   -.173E+02 -.859E+01 -.462E+02   0.239E+02 0.103E+02 0.554E+02   -.308E+01 -.485E+00 -.378E+01   0.467E-04 -.237E-04 -.230E-04
   0.194E+00 0.142E+00 0.184E+02   -.863E+00 -.266E+00 -.192E+02   0.522E+00 -.271E+00 0.127E+01   0.504E-04 -.221E-04 -.940E-04
   0.225E+02 -.878E+00 -.433E+01   -.243E+02 0.116E+01 0.430E+01   0.154E+01 0.800E-01 0.502E-01   -.234E-04 0.492E-05 -.488E-04
   -.148E+01 0.410E+01 0.231E+02   0.150E+01 -.463E+01 -.240E+02   -.118E+00 0.530E+00 0.137E+01   0.199E-04 -.917E-05 -.110E-03
   -.277E+01 0.255E+02 -.303E+00   0.197E+01 -.301E+02 -.626E+00   0.111E+01 0.465E+01 0.959E+00   -.627E-04 0.142E-04 0.420E-06
   -.209E+02 -.350E+02 -.233E+02   0.286E+02 0.427E+02 0.293E+02   -.340E+01 -.327E+01 -.282E+01   0.484E-04 0.996E-05 -.334E-04
   0.607E+01 0.159E+02 0.722E+01   -.659E+01 -.162E+02 -.780E+01   0.587E+00 0.124E+01 0.328E+00   0.154E-04 -.253E-04 -.573E-04
   0.115E+02 0.676E+01 0.156E+02   -.121E+02 -.656E+01 -.161E+02   0.115E+01 -.219E+00 0.892E+00   0.364E-04 -.241E-04 -.670E-04
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   0.607E+01 0.147E+02 0.180E+02   -.576E+01 -.156E+02 -.190E+02   -.200E+00 0.121E+01 0.967E+00   0.483E-05 -.439E-05 -.630E-04
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   0.317E+01 0.106E+02 0.198E+01   -.280E+01 -.108E+02 -.153E+01   -.211E-01 0.252E+00 -.281E+00   -.247E-04 -.553E-04 0.243E-06
   -.191E+01 -.194E+01 0.927E+00   0.190E+01 0.196E+01 -.782E+00   -.797E-01 0.211E-02 -.110E+00   -.144E-04 -.182E-05 -.262E-04
   0.227E+00 0.485E+00 0.135E+01   -.220E+00 -.524E+00 -.141E+01   -.241E-01 0.422E-01 0.131E+00   0.466E-04 -.465E-04 -.334E-04
   -.621E+01 -.487E+01 0.216E+02   0.631E+01 0.541E+01 -.227E+02   -.151E-01 -.732E+00 0.128E+01   0.319E-04 -.264E-04 -.875E-04
   0.263E+01 0.319E+01 0.228E+02   -.324E+01 -.358E+01 -.237E+02   0.733E+00 0.449E+00 0.144E+01   0.396E-04 0.237E-05 -.113E-03
   0.457E+01 -.698E+01 0.213E+02   -.410E+01 0.791E+01 -.224E+02   -.109E+00 -.880E+00 0.130E+01   0.186E-04 0.193E-04 -.780E-04
   0.317E-01 -.400E+00 0.104E+01   0.227E-01 0.375E+00 -.994E+00   0.942E-03 -.271E-01 -.792E-02   -.962E-05 0.280E-07 -.169E-04
   -.204E+01 0.159E+01 0.313E+01   0.182E+01 -.169E+01 -.324E+01   0.428E-01 -.787E-02 0.928E-01   -.508E-04 0.348E-04 -.240E-04
   -.102E+02 0.606E+01 0.187E+02   0.118E+02 -.681E+01 -.198E+02   -.112E+01 0.232E+00 0.116E+01   0.503E-04 -.245E-05 -.643E-04
   0.242E+01 0.907E+00 0.345E+01   -.243E+01 -.916E+00 -.376E+01   0.287E-01 0.310E-01 0.231E-01   -.234E-04 0.133E-04 0.340E-05
   -.117E+01 0.117E+01 0.164E+01   0.113E+01 -.118E+01 -.161E+01   -.116E-02 -.170E-01 -.140E-02   -.747E-06 0.336E-04 -.365E-04
   0.604E+00 0.665E-01 0.596E+00   -.583E+00 -.642E-01 -.599E+00   0.333E-01 -.290E-01 0.539E-01   0.110E-05 -.166E-05 0.208E-04
 -----------------------------------------------------------------------------------------------
   0.192E-01 -.350E+00 0.289E+01   -.992E-12 -.114E-11 0.319E-12   -.128E-01 0.392E+00 -.290E+01   0.188E-03 -.862E-03 0.603E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.61852      1.55752      1.58416        -0.336839     -0.137489     -0.154907
      3.26126      3.21200      3.19891         0.301644      0.094929      0.246416
      3.17249      3.18255      0.00017        -0.301630     -0.301546      0.091846
      4.75218      1.61105      1.57440         0.091164     -0.199296      0.049876
      6.37601      3.20996      3.14353        -0.563422      0.010826      0.141905
      6.30034     15.79350      3.18278        -0.392563      0.380986     -0.162544
      7.92188      1.70369      1.53158        -0.047645     -0.193690      0.113762
     11.09410      1.64668      1.56722        -0.048061     -0.232773     -0.098201
      9.50585      3.20514      3.10777         0.211733      0.174222      0.284737
      9.48607      0.12010      3.01981         0.227125      0.106411     -0.076903
      9.44672      0.02539      0.00289         0.147097     -0.048639      0.049757
      9.50938      3.18615     15.75810         0.088712     -0.204845      0.211904
     15.80490      3.11230      0.05262         0.107098     -0.033033     -0.274704
     15.74250      3.17842      3.18618         0.188037     -0.066131      0.203658
     14.22790      1.58956      1.61160         0.057055      0.144268     -0.229159
     12.65960      3.20542      3.14217        -0.161174     -0.078782      0.330849
     12.71780      0.02817      0.02828        -0.164774     -0.317070     -0.264705
     12.64860      0.04774      3.15266         0.068774     -0.179629     -0.169072
     12.67580      3.18097     15.80440         0.144911     -0.327602     -0.004187
      1.58600      4.80809      1.57096         0.130316      0.202607      0.073423
      3.20082      6.33344      3.18792        -0.676094     -0.279821     -0.778299
      3.15192      6.32428      0.01097        -0.397186     -0.243283     -0.148378
     15.80130      6.34245      3.14512         0.144927     -0.298754      0.130220
     15.79190      6.39174      0.04134         0.329137     -0.378879     -0.164024
      4.75595      4.74425      1.55149        -0.049689     -0.092833     -0.077140
      6.35921      6.34254      3.09682         0.218340     -0.203344     -0.190203
      7.92175      4.73900      1.47657        -0.000193      0.511194     -0.447180
     11.08270      4.73735      1.52676        -0.078018      0.391370      0.352746
      9.45215      6.37145      3.14368        -0.481640     -0.087602      1.178909
     11.07330      7.89768      1.45764        -0.285218     -0.057279      0.550419
     14.20790      4.76197      1.59754         0.338680      0.172925     -0.199667
     12.65620      6.31836      3.17463        -0.214450      0.231923     -0.366910
     12.67120      6.32030     15.80130        -0.149775     -0.111650     -0.115107
      1.58044      7.90637      1.60700        -0.004633      0.041857     -0.329098
      1.58089     11.04200      1.58442         0.140334     -0.043053     -0.046524
      3.14357      9.47026      3.14808         0.696419      0.053605      0.717074
      3.14102      9.45175      0.01216        -0.164863      0.547681     -0.130130
      0.00067      9.50948      3.12128        -0.036240     -0.296497      0.294511
      4.70353      7.88280      1.48466         0.873060      0.309162      0.102346
      7.90765      7.84249      1.44862         0.142184      1.015394     -0.076608
      4.69211     11.06230      1.53821         0.643186     -0.313554      0.781678
      6.35087      9.40940      3.12546        -0.546803      1.138451      1.007340
      7.88206     11.03760      1.46547         0.073484     -0.624090      0.499599
     11.08280     11.02340      1.54534        -0.289218     -0.481125      0.219691
      9.41049      9.41732      3.14554        -0.058720     -0.166658      1.424835
      9.48553      9.49050     15.78320         0.362919      0.235357      0.229719
     14.22440      7.90323      1.57177        -0.020305      0.123778      0.376874
     14.22850     11.04790      1.57473        -0.030130     -0.051782      0.150444
     12.65590      9.47251      3.18065        -0.128385     -0.545410     -0.222307
     12.65760      9.48615      0.05044        -0.382058      0.144801      0.207141
     15.80530      9.46967      0.02407         0.102266      0.254994     -0.135447
      3.15622     15.80946      3.14862        -0.004978      0.135615     -0.099007
      3.15118      0.01574      0.02474         0.165221      0.093065     -0.288398
      1.60418     14.23580      1.58541         0.012580     -0.062932      0.233632
      3.16458     12.62840      3.15725         0.320475     -0.129109      0.324332
      0.02973     12.58520      0.01736        -0.047346      0.148706     -0.262186
      0.07046     12.67480      3.11584        -0.166295     -0.211711     -0.095943
      3.13084     12.64250      0.02089        -0.184580      0.267555      0.025953
      4.71751     14.21930      1.58597         0.286902      0.001940     -0.019526
      6.30651     12.63390      3.14276         0.210994     -0.828512      0.279989
      7.85340     14.14910      1.57229         0.450411     -0.185510      0.109758
      9.50461     12.40980      3.23988        -0.566022     -0.397297      1.048931
     11.13810     14.24480      1.57278        -0.124319      0.090866      0.160134
     15.80600      0.02314      3.16978         0.063393     -0.212223     -0.241905
     12.59240     12.59590      3.15341        -0.339051      0.091302      0.122628
     14.20250     14.22630      1.64444        -0.002956      0.163513      0.269931
      1.53565      1.58595      4.71590         0.188845      0.187005      0.419663
      3.17624      3.27679      6.35145         0.292962      0.048846      0.177059
      1.62811      1.58635      7.83224         0.034296      0.405671      0.192590
      0.00624      0.01037      6.31952         0.226439      0.281446     -0.291540
      0.00372      3.18649      6.32159         0.314308     -0.351292     -0.156079
      4.82490      1.57020      4.71089         0.045276      0.402340      0.282140
      6.38491      3.23345      6.40264        -0.451183      0.722992     -0.511898
      6.23200      0.01372      6.33005         0.349397     -0.003331      0.047519
      7.91198      1.57856      4.68756        -0.006920     -0.025603      0.603327
     11.11320      1.69516      4.73093        -0.400427     -0.105802      0.171723
      9.42201      3.16154      6.33423         0.217375     -0.331576     -0.624950
      9.59047      0.00360      6.38233        -0.286426     -0.397987      0.219172
     11.02610      1.66966      7.83204        -0.315697     -0.687848      0.194318
     14.23050      1.61231      4.75930         0.127416      0.066412     -0.008124
     12.67940      3.17009      6.32232         0.403026      0.084308      0.142723
     14.30040      1.61265      7.90793        -0.291556      0.354063     -0.237807
      1.56598      4.78832      4.75692        -0.196409     -0.273975     -0.317563
      3.15670      6.40237      6.38518        -0.103615     -0.000449     -0.459454
      4.71528      4.77254      4.73609         0.113085     -0.634751     -0.182607
     11.12390      4.69584      4.84547        -0.543674      0.848516     -0.111024
      0.00779      6.31359      6.28190         0.346455      0.168154      0.321959
     14.22770      4.77034      4.76614        -0.012609      0.030926     -0.184595
     12.70240      6.34713      6.32281         0.964018      0.047953     -0.739327
     14.28860      7.91495      4.76556         0.109937     -0.171309     -0.195572
     14.30090      4.78117      7.90619        -0.205322     -0.090339     -0.336596
      1.52255      7.90400      4.72367        -0.908385     -0.024741      0.322151
      1.56739     11.05680      4.70930         0.324122      0.028246      0.148347
      3.14272      9.44251      6.32939         1.365318      0.036186      0.601528
      1.50186     11.03300      7.81689        -0.006530     -0.388037      0.082940
      4.75603     11.08370      4.72574        -0.655650     -0.207614     -0.160004
     11.14050     10.97820      4.81892        -0.289951      0.410188     -0.063048
      0.00793      9.47007      6.28376        -0.082842      0.092354      0.318591
     14.23790     10.96830      4.76180         0.050488      0.286210      0.049353
     12.64530      9.41377      6.37449         1.318976      0.632310     -0.406498
     14.27110     11.03370      7.91476         0.444862     -0.196101      0.135153
      3.15748     15.75010      6.32157         0.056791     -0.104144     -0.058358
      1.58593     14.21960      4.72815         0.107486      0.343108      0.189839
      3.17920     12.65600      6.32951         0.158857     -0.181014     -0.173527
      1.65318     14.25650      7.91188        -0.120326      0.038446     -0.138636
      6.34420     12.68040      6.38298        -0.011307     -0.915604     -0.520265
      4.73815     14.22940      4.72995         0.401996     -0.168583      0.214820
      7.88620     14.18810      4.74182        -0.183990      0.323297     -0.150468
      4.75060     14.27230      7.92359        -0.227087      0.383904     -0.310310
      9.45733     12.59390      6.39842        -0.690252     -0.527425     -0.913491
     11.15220     14.15250      4.76899        -0.782512     -0.314644     -0.113339
     11.08950     14.24890      7.89968        -0.525895     -0.288219     -0.374094
      0.02728     12.65100      6.23750        -0.224395     -0.283840     -0.051258
     12.67510     15.79450      6.26484         0.017973      0.209906     -0.129214
     12.70680     12.62570      6.35666        -0.288620     -0.191160     -0.186372
     14.25070     14.31020      4.75543        -0.180325     -0.383931      0.259616
     14.17630     14.25740      7.89401         0.069593     -0.319646      0.256754
      1.56432      1.59806     11.10160         0.000159      0.122023     -0.273326
      3.17185      3.22872      9.47100         0.104284     -0.340519      0.391488
      3.15852      0.01117      9.50913         0.085361      0.021671      0.211276
      4.75094      1.53788      7.91797         0.039847     -0.293613     -0.226143
      4.81071      1.60846     11.02020        -0.031008     -0.045565     -0.029671
      6.36670      3.13475      9.45333        -0.327888      0.885668     -0.010745
      7.88426      1.63030     11.04000        -0.045514      0.132996     -0.056149
      7.88914      1.46821      7.92854        -0.208492      0.141052     -0.575573
     11.06880      1.64963     11.14760        -0.151019     -0.006218     -0.392594
      9.45670      3.15126      9.40569         0.073424      0.200248      1.645736
      9.49178     15.78670      9.42886         0.123142     -0.472093      0.337323
     15.79180      3.21756      9.48990         0.146808      0.037518      0.478096
     14.22160      1.59009     11.08160         0.099252      0.158339     -0.132425
     12.65300      3.19290      9.50894        -0.062562     -0.081116     -0.101705
      1.51773      4.77741      7.89796         0.607011      0.314452      0.055643
      1.57025      4.74606     11.06650         0.001084      0.254369      0.000106
      3.18162      6.41838      9.41525        -0.381455      0.143032      1.340994
      1.53615      7.90501     11.09920        -0.002186     -0.552459     -0.703586
      4.74313      4.77586     11.08390         0.312836      0.786905     -0.882859
     11.02590      4.77218     11.04120        -0.696147      0.673023     -1.052433
      0.00535      6.30735      9.52129         0.283811      0.387216      0.018037
     14.23100      4.77053     11.04390        -0.143360     -0.256844      0.286931
     12.66200      6.33856      9.42671        -0.651330     -0.116666     -0.485304
     14.25330      7.90116     11.04280         0.809114      0.263455      0.133027
      1.52402      7.92530      7.90429         0.044839     -0.056334      0.144931
      1.53573     11.01710     11.16090         0.544831      0.002477     -0.201771
      3.10346      9.41035      9.51038         1.418070      0.374218     -1.417181
     15.79900      9.47904      9.51884        -0.086297      0.040674     -0.004659
      4.76667     11.01820     11.05640        -0.814510      0.578608      0.772611
     11.03070     11.08030     11.02560        -0.807180     -1.259744     -0.139186
     14.35100      7.87097      7.93719        -0.603049      0.440842     -0.481636
     12.60440      9.44022      9.40859         0.291580      0.214419      0.943087
     14.21630     11.03480     11.07680         0.140339     -0.316922      0.163859
      1.58314     14.25590     11.08370         0.066132      0.039454     -0.132664
      3.19045     12.69000      9.50347         0.075064     -0.378733     -0.043041
      6.29556     15.80540      9.51034        -0.178275      0.269038      0.057338
      6.28662     12.67380      9.48249        -2.143538      1.376559      0.988817
      4.76195     14.25200     11.06240        -0.455384      0.149491      0.062407
      7.82760     14.22520     11.07040         0.526193      0.738858      0.205462
      7.83315     14.29270      7.94805         0.868875      1.240075     -0.839975
     11.03480     14.19030     11.12930        -0.283173     -0.084578     -0.623445
      9.25098     12.57810      9.50239         0.714492     -0.336121      0.697540
     12.69800     15.76090      9.58524        -0.031275     -0.343323      0.492582
     15.78020     12.64080      9.56166        -0.105886     -0.204274      0.223365
     15.77290     15.73970      9.50893        -0.178080     -0.071170      0.255672
     14.23610     14.20780     11.10850        -0.320625      0.123053     -0.220564
     12.72860     12.62210      9.51125         0.326252      0.250660     -0.284353
      0.03433      0.04074      0.01518         0.042156      0.239249     -0.077975
      1.58767      1.59276     14.25140         0.019853     -0.011688     -0.195179
      3.19779      3.28047     12.66630        -0.241738     -0.239324     -0.149249
     15.79860      3.12789     12.67020         0.258108      0.430924     -0.184831
      6.29594      3.15808     15.77500        -0.053844      0.091707      0.105788
      6.26418      0.01257     15.75730         0.018666      0.109314      0.046121
      4.73523      1.61350     14.23420         0.085265     -0.204996     -0.155222
      6.32094      3.23799     12.62190         0.026605     -0.906479      0.573110
      6.30416      0.08883     12.65730        -0.417114      0.104803      0.005964
      7.89210      1.61616     14.22000         0.191876      0.187710     -0.085826
     11.09470      1.67351     14.21430        -0.183427     -0.091810     -0.028057
      9.47815      3.19969     12.62680        -0.401781     -0.150733      0.109938
      9.50587      0.01654     12.73170         0.230555     -0.286732      0.075740
     14.23560      1.58262     14.23890        -0.196220      0.072972     -0.136162
     12.64490      3.18949     12.62700         0.124018      0.074690      0.184808
      1.62877      4.75293     14.21680        -0.000198      0.077418      0.036685
      3.16512      6.34187     12.62520         0.512029     -0.189457      0.022380
      1.60227      7.88911     14.23970        -0.383488     -0.137905      0.007524
     15.80060      6.29811     12.66460         0.336524      0.153066     -0.208942
      6.28808      6.27801     15.79600         0.092406      0.117326      0.075768
      4.76320      4.77358     14.23700        -0.279811     -0.062306      0.085056
      6.37507      6.40905     12.70300         0.288923     -0.393985     -1.177301
      4.75810      7.89019     14.27470        -0.033938      0.338898      0.080561
      7.91445      4.77530     14.24810         0.224754     -0.041243      0.029060
      9.51341      6.28066     15.79250         0.146105      0.208268      0.181426
     11.08690      4.75890     14.23090        -0.076419      0.013996     -0.428963
      9.49708      6.36093     12.72800        -1.138618     -0.304754     -1.750996
      7.87840      7.90403     14.36000         0.237985      0.125930     -1.143900
     11.07080      7.90623     14.30080        -0.160286     -0.286169     -0.501869
     14.16860      4.74700     14.18870         0.192676     -0.033914     -0.125916
     12.64900      6.33075     12.61580        -0.591092      0.278082     -0.214279
     14.26550      7.84818     14.21760        -0.257069     -0.002390     -0.019943
      1.54776     11.03420     14.27310         0.193203     -0.050606     -0.130661
      3.15500      9.37678     12.62960        -0.238866      0.194263      0.252079
      6.28129      9.48174      0.00549         0.055338      0.010326      0.244212
      4.78703     11.04560     14.28890        -0.152110      0.017214     -0.117740
      6.31776      9.49745     12.66510         0.761078     -0.717095      0.466906
      7.89392     11.05470     14.28230        -0.415728     -0.288565     -0.221383
      9.38487      9.39501     12.66680         0.646722      0.938716     -0.214324
     11.04240     11.04630     14.22440         0.183047     -0.254068     -0.284793
     15.80730      9.47672     12.69040        -0.173185     -0.096123     -0.421316
     12.57780      9.46790     12.58170        -0.329640     -0.017979     -0.712555
     14.25780     11.11070     14.23010        -0.132352     -0.164692      0.030110
      3.15348     15.76710     12.70970        -0.027471     -0.231177      0.088398
      1.56395     14.21860     14.24380         0.097220      0.093438      0.002497
      3.15912     12.69240     12.61730         0.123994     -0.080552     -0.323209
      0.02604     12.65320     12.65990        -0.215490     -0.020338      0.177198
      6.29716     12.64970      0.00514        -0.250504     -0.132114     -0.015632
      6.26387     12.58400     12.61400         0.045759      0.528268      0.126507
      4.65573     14.22010     14.27520         0.363410     -0.000721     -0.162820
      9.50639     12.61850     15.78320         0.171149      0.101978     -0.508415
      7.95614     14.21190     14.26480         0.191797     -0.072960      0.023798
     11.08150     14.13930     14.19270        -0.158545      0.102568      0.294471
      9.43296     12.58480     12.65420         0.299443     -0.078051     -0.051628
     12.65550     12.60750      0.00707         0.125624      0.435596     -0.133925
     12.66970     15.80480     12.65710        -0.045569      0.099675     -0.059075
     15.80970     15.80680     12.66220         0.130221     -0.031630      0.256179
     14.20000     14.19600     14.17160        -0.167155      0.337519     -0.009885
     12.63620     12.60060     12.62940        -0.141930     -0.017611      0.109067
      1.60568      3.19697      2.42566        -0.016709     -0.071220      0.005543
      7.15619      0.03034      1.54811         0.017214     -0.017842     -0.001581
      7.50068      4.71580      3.27619        -0.246158      0.211364      0.169735
      7.44323      7.92985      3.19938         0.252210     -0.079798      0.296371
     10.65090      8.06505      3.28092         0.061059     -0.502654     -0.166933
      4.54901      8.17936      3.32199         0.100782      0.103506     -0.119742
      8.37539     10.99260      3.38131        -0.336813      0.015926     -0.369447
      9.50404     14.18460      3.80866         0.144888     -0.022666     -0.032806
      9.53098     13.36840      1.69665        -0.085965      0.181647     -0.219030
     14.23440     12.62410      3.96272         0.031955      0.031867      0.014691
      3.20490      1.61725      5.54361        -0.128627      0.114212      0.013652
      8.21803      3.41183      4.55854         0.181199     -0.286056     -0.100089
      4.78590      3.35295      7.50220        -0.186918      0.004786     -0.159487
      8.00033      3.26828      7.70027        -0.110468      0.125673      0.117347
      7.95961      0.00127      5.58291        -0.198667     -0.063669      0.149859
     10.31700      0.02974      4.67418         0.104247     -0.063053     -0.039353
      3.24545      7.49155      4.55919         0.780985     -0.028845      0.718294
      6.24258      5.03639      6.48165        -0.070186     -0.640282     -0.257058
      4.39647      4.79853      6.48723        -0.863295     -0.062008      1.033973
      4.83231      6.44923      4.08074        -0.189570      0.950121     -0.136612
      4.85291      6.46072      6.00678         0.446019     -0.085034     -0.046869
      6.47802      4.18510      4.76520         0.438101     -0.239593      0.211127
      7.85391      6.34746      4.18081         0.122039     -0.178475     -0.482994
      7.29201      7.60270      8.55925        -8.078890     -2.457552     -3.164951
      6.36668      4.32357      7.94724         0.095707     -0.471707      0.068367
      8.20751      7.67162      7.06240         2.065918     -2.626715     -2.008352
      8.20542      6.75034      6.65492         4.943538     -0.757664     -0.041678
      8.08638      6.06068      8.67711         0.211707     -3.614154      1.788410
      7.56565      6.57985      6.24703        -7.656046    -12.627380     13.663790
      8.23894      6.21976      7.97784         1.792143     -3.350389      0.668251
      6.53210      7.21398      7.11351        -2.888984     -2.392960     -0.945739
      9.56180      8.50455      7.61094         3.101573      3.611597      0.917167
      7.88458      9.96739      6.38298        -0.571155      1.176222     -1.052673
      8.59704      9.42663      7.39287         1.634297      3.488513     -2.947033
      8.18547      8.60445      6.19708         2.509031      0.776545     -0.383880
      7.94164      4.30107      6.18233        -0.061898     -0.099330      0.256685
      9.24857      4.76903      4.01195         0.026891      0.197652      0.274355
      9.68003      4.93993      6.04889        -0.079459     -0.219121      0.105736
      6.01425      6.52012      8.45188        -3.666823     -1.819180      1.665786
     10.82520      6.25352      5.90073         1.029531     -0.574346     -0.617612
     11.01570      6.36843      4.07884         0.365705      0.718889     -0.089660
     11.72750      4.77474      6.64447        -0.118251     -0.126014     -0.024918
      9.09801      7.74381      4.49670         0.567933      0.199881     -1.340429
      5.77619      7.33041      9.09263        -1.483418     -0.222878      4.029264
      9.41709      8.18406      6.45624        12.761433    -14.942214     13.442545
      8.45445      9.16153      8.02557         0.024386      0.049860      3.780965
      4.22730      6.61871      7.90818        -0.300702     -0.206328     -0.306157
      3.27855     11.16710      7.39172         0.275784     -0.566106      0.211011
      6.15509      8.01833      4.43995         0.270291     -0.185021     -0.856734
      4.14250      9.04765      4.72910        -0.259726      0.663700      0.081357
      6.54351      9.48331      9.23737        -8.978905      2.920591      3.655409
      7.16867      8.43672      9.59826         7.854413      5.095005     -0.936682
      6.46598      6.21275      4.76658        -0.228009     -0.254325      0.955736
      9.20286      8.48306      6.12872        -6.019856     13.826131    -17.664731
      4.23519      7.94604      6.49850        -0.218709     -0.285435     -0.152545
      6.45463     10.90740      6.28587        -0.338136      0.209037     -0.189057
      4.99702      9.89423      6.34860        -0.451880     -0.507567     -0.223108
      4.82647     11.64010      6.66587        -0.352017      0.468233     -0.286492
      6.60573     11.06230      4.26827        -0.148103      0.009383     -0.693499
      6.12126      9.58665      4.97864        -0.253154     -0.277162     -0.277861
      7.72247      9.18162      6.14964        -4.110537      6.847134     -1.459153
      4.34983      9.31555      7.90963        -1.108472      0.199314      0.146143
      9.56960      7.75790      8.52934         2.949650      1.090885      2.644269
      7.89907      9.51145      4.28813        -0.246695     -0.272653     -0.589678
      6.28534     11.68180      8.01795         0.275151     -0.726288     -0.705168
     11.52270      8.11275      6.08322         0.216097     -0.750310      0.132570
      7.03748      9.34010      8.88397        -2.861181     -0.205053     -2.213765
      7.93811     11.44830      6.04778         0.141841      0.809911      0.568307
      9.44738      9.58913      5.04999         0.408618      0.093095     -1.199830
      9.16860     11.30880      4.72927         0.370677      0.798653      0.203988
     11.18630      9.20258      4.28554        -0.192566      0.009743      0.132703
      9.93920     10.69370      6.38150        -0.406975      1.083444      0.039429
     10.94320      9.87365      6.34214        -0.033315     -0.170921     -0.007455
      7.82265      7.95533      8.68969         1.568365      2.761889     -0.920433
      6.66193      8.18465      9.71252       -14.701207     -7.735916      4.651119
      7.69937      9.48351      8.61084         3.519507      2.407678     -3.208762
      6.71972      6.41218      8.29048        -2.639404     -1.970468      6.900516
      9.32031     11.50720      7.95364         0.231630     -0.257947     -0.193021
     12.48160      7.88337      4.36839        -0.335365     -0.179335     -0.306188
     12.50690     11.06150      7.42018        -0.378225     -0.034534     -0.189698
     12.47160      8.16266      7.94189         0.537446     -0.272461     -0.120726
     15.80646     13.43660      7.89124         0.096444     -0.063382      0.031076
      7.56781     12.36100      4.58338         0.008581      0.526533     -0.275994
     11.03830     12.38800      7.23867         0.520674      0.044151      0.430005
      0.77091      1.56574      9.44964         0.122555     -0.045053     -0.009300
      7.79018      3.52582     11.43920         0.168727     -0.478644     -0.019014
     11.53840      3.38894      7.89616        -0.039117      0.535433      0.180266
     11.11370      0.86240      9.49132        -0.176530      0.010817      0.112017
     12.64280      0.80076      7.94379         0.134303     -0.066022     -0.007479
      3.34749      4.78907      8.45820        -0.096696      0.104344     -0.403343
      3.56173      7.59308     11.30450        -0.662004      0.115206     -0.468001
      6.12370      7.72272      8.30758        -3.853521     -6.720793      0.955680
      6.21097      6.15136     10.96260        -0.533420      0.022937     -0.251944
      6.24210      4.91212      9.62241         0.099427     -0.043621      0.505522
      4.75069      4.19074      9.26233        -0.014790     -0.332420     -0.189172
      6.84302      4.77190     12.00340         0.329168      0.641575     -0.379227
      4.94940      6.33214      9.60594        -0.005237     -0.503020      0.747776
      6.66719      7.92378     11.62280        -0.721705      0.144703      0.314747
      8.98799      7.01361      8.79017         6.286467     -3.120134     -5.338301
      4.36263      7.85006      9.51050        -0.943109      0.535700     -0.113317
      7.64608      6.63402      9.56959         1.730137     -3.914366      5.324182
      5.74031      8.66781      6.08043         0.114397      0.463460      0.308343
      7.63080      6.81934      5.80622         1.547345      9.381847    -21.885992
      7.91473      4.23803      9.47944         0.139774     -0.263418     -0.151202
      8.03511      8.17215      7.58115         9.022949      0.889919      2.251110
     10.45640      7.48058      7.19868         1.263994     -1.372900     -0.645027
     11.68290      6.23099      7.73054        -0.005745      0.093189      1.346711
      9.53040      5.00449      9.71948         0.261041     -0.919896     -0.201768
      9.78702      6.21555     10.76230        -0.042558      0.084138      1.084344
     10.86630      5.79328      9.44021         0.676413      0.196289     -0.424484
     11.57540      6.65197     10.78500        -0.026203     -0.220153      0.862810
      9.51840      4.18961      7.95501        -0.040987      0.458470     -0.620877
      7.85685      6.43242     11.48170         0.265912     -0.201830      0.868274
      9.19698      4.63997     11.52160        -0.116602      0.195343      0.349285
      6.71205      7.76436      6.79082        -1.622183      3.015166     -4.489494
     12.45120      4.73925      8.40001         0.173500      0.046195      0.331574
      6.20529      8.28052      8.15308        -1.108852     11.186132     -3.244668
      7.96595      8.03596      5.98006        -3.654510     -5.531291     -4.718488
      9.39357      9.44562      7.07118         3.086413      2.184113      0.181447
      8.28696      8.27314      9.13963        -1.604747      1.402568      4.280610
      8.17443      7.48809      8.08962         2.258848     -2.497624     -1.578699
      4.10524     11.07400      9.32745        -0.537839     -0.406842     -0.534082
      4.99507      9.39646      9.52069        -0.894571      0.111729      0.347041
      4.66940      9.29626     11.57040         0.115234     -0.871288      0.088626
      5.94401     10.91050      9.75067         0.626048      0.320767     -0.701078
      6.31398      9.95127     10.98700         0.207695     -0.098267     -0.584300
      7.31597      7.07337      9.15817        -3.875497     -1.263225      3.510132
      8.70169      7.09653      9.33532        -1.375847     -0.189125      9.774933
      9.35770      7.79490      7.74711         0.483450     -2.094892     -0.791889
      7.57719     11.67460      9.81426         1.575414     -1.153424      0.103105
      7.19113      8.98044      7.36935        -4.085513      4.882923     -0.343743
      7.36123      6.04172      7.31465         4.059857     -6.362095     -5.341538
      9.36416      6.45710      4.94837         0.041964      0.015467     -0.562481
      8.84362      8.48126      9.21978        11.363094      4.990480      2.902314
      6.90766      6.34760      7.62401        -3.949145      0.287867     -4.544124
      8.64302      6.65712      7.26754         4.738690     -1.507034     -0.844180
      7.96594     11.26610      7.82982         0.492890     -0.143148     -0.177816
     11.49980      7.97791      9.35597         0.061937     -0.625420      0.211781
      7.43994      8.33404      7.41266       -10.628625      1.366514     -3.153113
      7.70030      8.49383     10.08700         3.569228      1.197581      5.436808
      8.07850      9.62087     11.35860        -0.146772     -0.394789      0.537064
     11.50880      9.31690      7.89068        -0.193067      0.363982      0.019199
      9.49966      8.05645     11.35950        -0.093875     -0.008608      0.477627
     10.26030      6.75916      7.03112         0.301328      0.009178      0.030180
      8.17620      9.86424      8.95463         4.284918      4.461303      3.249597
      9.52009     10.61280      9.82441         0.067027      0.989201     -0.258386
      9.09774     10.89120     11.52590         0.466001     -0.020817      0.342174
     10.79310      9.59276      9.70519         0.295998     -0.086338      0.131584
     11.63610     11.11760      9.23786         0.025035      0.027252     -0.263651
     10.87080      9.20067     11.56800         0.111556      0.262881     -0.033443
     12.41930      7.94562     11.30320        -0.011811      0.363399      0.298367
      1.59541     11.75070      9.49088         0.112786      0.126729      0.075257
      8.01026     12.57320      8.12983        -0.341875     -0.221798     -0.068235
      8.03585     12.44840     11.39700        -0.229647     -0.343830      0.082291
      4.72493     12.39700      8.40189        -0.278276      0.467171      0.022351
      8.74259      0.00370     11.09040         0.046932      0.031072     -0.072210
     10.94470     13.21710      9.40217         0.353853      0.035485      0.175285
      3.21315      1.60430     11.90940        -0.091068      0.028517      0.034538
     11.08650     15.80410     14.98160        -0.017007      0.002965      0.072022
      4.76442      7.45480     12.39540         0.091136     -0.197742      0.170634
      8.15268      7.97775     12.48330         0.115953      0.056157      0.485340
     11.00580      7.41534     12.45000         0.358120      0.048891      0.266287
     15.79320      4.74332     15.03370         0.055345     -0.051988      0.036632
      3.19182     11.04000     13.39820        -0.171277     -0.100005     -0.010913
      7.23067     11.10420     12.43110         0.515163     -0.510971     -0.016590
     13.42480      9.48285     14.20490         0.016689      0.022164     -0.286685
      6.31027     14.22660     13.42780        -0.045001     -0.034799      0.024686
     15.00940     14.21790      0.00575         0.054707     -0.026746      0.051054
 -----------------------------------------------------------------------------------
    total drift:                                0.006594      0.041152     -0.008179


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -3283.96931324 eV

  energy  without entropy=    -3283.98439520  energy(sigma->0) =    -3283.97434056
 


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


    POTLOK:  cpu time    0.1696: real time    0.1723


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


           RANDOM_SEED =         416718102                0                0

  MD-specific parameters
                MDALGO =   2
           RANDOM_SEED =         416718102             4692                0
   IONSTEP:  cpu time    0.0165: real time    0.0901

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -3283.969313  see above
  kinetic energy EKIN   =        15.123512
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -3268.845801 eV

  maximum distance moved by ions :      0.82E-02

    WAVPRE:  cpu time    0.6363: real time    0.6408
    FEWALD:  cpu time    0.0258: real time    0.0258

 real space projection operators:
  total allocation   :      97796.20 KBytes
  max/ min on nodes  :      12677.07      11770.40

    ORTHCH:  cpu time    1.3948: real time    1.3948
     LOOP+:  cpu time  223.1760: real time  224.4742


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


    POTLOK:  cpu time    0.1440: real time    0.2001
    SETDIJ:  cpu time    0.0196: real time    0.0196
     EDDAV:  cpu time   12.8099: real time   12.8406
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.1862: real time    0.1862
    MIXING:  cpu time    0.0019: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time   13.1629: real time   13.2497

 eigenvalue-minimisations  :  2088
 total energy-change (2. order) :-0.1279929E+02  (-0.1153577E+02)
 number of electron    1506.0000021 magnetization 
 augmentation part      160.2072376 magnetization 

 Broyden mixing:
  rms(total) = 0.48003E+00    rms(broyden)= 0.47947E+00
  rms(prec ) = 0.51894E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     10395.40341666
  Ewald energy   TEWEN  =    -67543.50493117
  -Hartree energ DENC   =     -1789.50435892
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =    -10190.49870092
  PAW double counting   =     55065.30051586   -42105.22873736
  entropy T*S    EENTRO =         0.01549012
  eigenvalues    EBANDS =      5018.80113189
  atomic energy  EATOM  =     47852.44756564
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3296.76860819 eV

  energy without entropy =    -3296.78409832  energy(sigma->0) =    -3296.77377157


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




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


    POTLOK:  cpu time    0.1871: real time    0.1954
    SETDIJ:  cpu time    0.0202: real time    0.0202
    EDDIAG:  cpu time    1.8121: real time    1.8122
  RMM-DIIS:  cpu time    5.2498: real time    5.2496
    ORTHCH:  cpu time    0.7526: real time    0.7526
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.2904: real time    0.2904
    MIXING:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    8.3148: real time    8.3231

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.5335047E+00  (-0.8127850E+00)
 number of electron    1506.0000021 magnetization 
 augmentation part      160.1602506 magnetization 

 Broyden mixing:
  rms(total) = 0.36051E+00    rms(broyden)= 0.36044E+00
  rms(prec ) = 0.39884E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8658
  1.8658

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     10395.40341666
  Ewald energy   TEWEN  =    -67543.50493117
  -Hartree energ DENC   =     -1784.66626582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =    -10190.99578375
  PAW double counting   =     55035.40969766   -42075.27115314
  entropy T*S    EENTRO =         0.01263884
  eigenvalues    EBANDS =      5013.86270221
  atomic energy  EATOM  =     47852.44756564
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3297.30211287 eV

  energy without entropy =    -3297.31475170  energy(sigma->0) =    -3297.30632581


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




--------------------------------------- Iteration      2(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2193: real time    0.2335
    SETDIJ:  cpu time    0.0443: real time    0.0443
    EDDIAG:  cpu time    2.2507: real time    2.2507
  RMM-DIIS:  cpu time    3.8241: real time    3.8244
    ORTHCH:  cpu time    0.5909: real time    0.5909
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.3072: real time    0.3074
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    7.2399: real time    7.2546

 eigenvalue-minimisations  :  2089
 total energy-change (2. order) : 0.7613119E-01  (-0.7086726E-01)
 number of electron    1506.0000020 magnetization 
 augmentation part      160.2496069 magnetization 

 Broyden mixing:
  rms(total) = 0.22088E+00    rms(broyden)= 0.22087E+00
  rms(prec ) = 0.44384E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5448
  2.4886  0.6011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     10395.40341666
  Ewald energy   TEWEN  =    -67543.50493117
  -Hartree energ DENC   =     -1780.08850148
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =    -10191.23915000
  PAW double counting   =     55008.60477013   -42048.33342741
  entropy T*S    EENTRO =         0.02354321
  eigenvalues    EBANDS =      5009.46073274
  atomic energy  EATOM  =     47852.44756564
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3297.22598168 eV

  energy without entropy =    -3297.24952489  energy(sigma->0) =    -3297.23382941


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




--------------------------------------- Iteration      2(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1551: real time    0.1574
    SETDIJ:  cpu time    0.0213: real time    0.0213
    EDDIAG:  cpu time    1.5645: real time    1.5645
  RMM-DIIS:  cpu time    3.0333: real time    3.0333
    ORTHCH:  cpu time    0.7596: real time    0.7595
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.3033: real time    0.3033
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    5.8408: real time    5.8431

 eigenvalue-minimisations  :  2078
 total energy-change (2. order) : 0.6103146E-01  (-0.5098777E-01)
 number of electron    1506.0000021 magnetization 
 augmentation part      160.2001991 magnetization 

 Broyden mixing:
  rms(total) = 0.10816E+00    rms(broyden)= 0.10816E+00
  rms(prec ) = 0.31875E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1919
  2.4955  0.8155  0.2647

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     10395.40341666
  Ewald energy   TEWEN  =    -67543.50493117
  -Hartree energ DENC   =     -1778.95087090
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =    -10191.48219920
  PAW double counting   =     54997.14736406   -42036.83034461
  entropy T*S    EENTRO =         0.00837841
  eigenvalues    EBANDS =      5008.59667089
  atomic energy  EATOM  =     47852.44756564
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3297.16495021 eV

  energy without entropy =    -3297.17332862  energy(sigma->0) =    -3297.16774302


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




--------------------------------------- Iteration      2(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1554: real time    0.1790
    SETDIJ:  cpu time    0.0191: real time    0.0191
    EDDIAG:  cpu time    1.7809: real time    1.7845
  RMM-DIIS:  cpu time    3.6191: real time    3.6191
    ORTHCH:  cpu time    0.7521: real time    0.7521
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.3081: real time    0.3081
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    6.6375: real time    6.6648

 eigenvalue-minimisations  :  2039
 total energy-change (2. order) : 0.6233410E-01  (-0.1268098E-01)
 number of electron    1506.0000021 magnetization 
 augmentation part      160.1993992 magnetization 

 Broyden mixing:
  rms(total) = 0.53849E-01    rms(broyden)= 0.53848E-01
  rms(prec ) = 0.12219E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0073
  2.4342  0.8202  0.5277  0.2472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     10395.40341666
  Ewald energy   TEWEN  =    -67543.50493117
  -Hartree energ DENC   =     -1778.81262753
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =    -10191.57054099
  PAW double counting   =     54995.25342144   -42034.91290620
  entropy T*S    EENTRO =         0.01471981
  eigenvalues    EBANDS =      5008.57926623
  atomic energy  EATOM  =     47852.44756564
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3297.10261611 eV

  energy without entropy =    -3297.11733592  energy(sigma->0) =    -3297.10752271


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




--------------------------------------- Iteration      2(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1775: real time    0.2092
    SETDIJ:  cpu time    0.0224: real time    0.0224
    EDDIAG:  cpu time    1.6529: real time    1.6581
  RMM-DIIS:  cpu time    2.9433: real time    3.1737
    ORTHCH:  cpu time    0.5626: real time    0.8087
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.3039: real time    0.3073
    MIXING:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    5.6666: real time    6.1834

 eigenvalue-minimisations  :  2080
 total energy-change (2. order) : 0.1290842E-01  (-0.2767778E-02)
 number of electron    1506.0000021 magnetization 
 augmentation part      160.2088969 magnetization 

 Broyden mixing:
  rms(total) = 0.30817E-01    rms(broyden)= 0.30816E-01
  rms(prec ) = 0.69408E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9223
  2.4185  0.8010  0.8010  0.2411  0.3499

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     10395.40341666
  Ewald energy   TEWEN  =    -67543.50493117
  -Hartree energ DENC   =     -1778.99078286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =    -10191.55330758
  PAW double counting   =     54996.23569655   -42035.89684229
  entropy T*S    EENTRO =         0.01332162
  eigenvalues    EBANDS =      5008.75615573
  atomic energy  EATOM  =     47852.44756564
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3297.08970769 eV

  energy without entropy =    -3297.10302931  energy(sigma->0) =    -3297.09414823


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




--------------------------------------- Iteration      2(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1802: real time    0.1957
    SETDIJ:  cpu time    0.0183: real time    0.0183
    EDDIAG:  cpu time    2.0874: real time    2.1636
  RMM-DIIS:  cpu time    3.6192: real time    3.6635
    ORTHCH:  cpu time    0.7353: real time    0.7459
       DOS:  cpu time    0.0010: real time    0.0009
    CHARGE:  cpu time    0.3138: real time    0.3141
    MIXING:  cpu time    0.0039: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    6.9591: real time    7.1058

 eigenvalue-minimisations  :  2043
 total energy-change (2. order) : 0.4297946E-02  (-0.7755120E-03)
 number of electron    1506.0000021 magnetization 
 augmentation part      160.2036493 magnetization 

 Broyden mixing:
  rms(total) = 0.17366E-01    rms(broyden)= 0.17366E-01
  rms(prec ) = 0.27438E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9459
  2.4262  1.1261  1.1261  0.4913  0.2696  0.2362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     10395.40341666
  Ewald energy   TEWEN  =    -67543.50493117
  -Hartree energ DENC   =     -1779.37326635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =    -10191.54986385
  PAW double counting   =     54997.25461634   -42036.91859939
  entropy T*S    EENTRO =         0.01465156
  eigenvalues    EBANDS =      5009.14100082
  atomic energy  EATOM  =     47852.44756564
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3297.08540974 eV

  energy without entropy =    -3297.10006130  energy(sigma->0) =    -3297.09029360


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




--------------------------------------- Iteration      2(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1762: real time    0.1915
    SETDIJ:  cpu time    0.0178: real time    0.0178
    EDDIAG:  cpu time    1.8116: real time    1.8463
  RMM-DIIS:  cpu time    2.4861: real time    4.8457
    ORTHCH:  cpu time    0.7217: real time    0.7346
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.3106: real time    0.3107
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    5.5283: real time    7.9508

 eigenvalue-minimisations  :  2081
 total energy-change (2. order) : 0.5937963E-03  (-0.4954527E-03)
 number of electron    1506.0000021 magnetization 
 augmentation part      160.2028411 magnetization 

 Broyden mixing:
  rms(total) = 0.11426E-01    rms(broyden)= 0.11426E-01
  rms(prec ) = 0.25672E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9386
  2.4991  1.5095  1.0595  0.5599  0.4453  0.2612  0.2359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     10395.40341666
  Ewald energy   TEWEN  =    -67543.50493117
  -Hartree energ DENC   =     -1779.64436024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =    -10191.54538504
  PAW double counting   =     54997.88291077   -42037.54705566
  entropy T*S    EENTRO =         0.01451830
  eigenvalues    EBANDS =      5009.40850478
  atomic energy  EATOM  =     47852.44756564
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3297.08481595 eV

  energy without entropy =    -3297.09933425  energy(sigma->0) =    -3297.08965538


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




--------------------------------------- Iteration      2(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1778: real time    0.1978
    SETDIJ:  cpu time    0.0208: real time    0.0208
    EDDIAG:  cpu time    1.4809: real time    1.5100
  RMM-DIIS:  cpu time    3.9620: real time    4.0336
    ORTHCH:  cpu time    0.7638: real time    0.7929
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.3015: real time    0.3047
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    6.7106: real time    6.8637

 eigenvalue-minimisations  :  2105
 total energy-change (2. order) : 0.2874051E-03  (-0.1801140E-03)
 number of electron    1506.0000021 magnetization 
 augmentation part      160.2028810 magnetization 

 Broyden mixing:
  rms(total) = 0.74522E-02    rms(broyden)= 0.74520E-02
  rms(prec ) = 0.18896E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8865
  2.5374  1.5726  1.0603  0.6410  0.5001  0.2921  0.2546  0.2339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     10395.40341666
  Ewald energy   TEWEN  =    -67543.50493117
  -Hartree energ DENC   =     -1779.69857498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =    -10191.54516645
  PAW double counting   =     54997.94565931   -42037.60595937
  entropy T*S    EENTRO =         0.01429393
  eigenvalues    EBANDS =      5009.45916788
  atomic energy  EATOM  =     47852.44756564
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3297.08452854 eV

  energy without entropy =    -3297.09882247  energy(sigma->0) =    -3297.08929319


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




--------------------------------------- Iteration      2(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1501: real time    0.1855
    SETDIJ:  cpu time    0.0213: real time    0.0213
    EDDIAG:  cpu time    1.8372: real time    3.8135
  RMM-DIIS:  cpu time    4.1604: real time    4.1603
    ORTHCH:  cpu time    0.5351: real time    0.5351
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.2415: real time    0.2415
    MIXING:  cpu time    0.0035: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    6.9500: real time    8.9618

 eigenvalue-minimisations  :  2076
 total energy-change (2. order) : 0.2674408E-03  (-0.5302213E-04)
 number of electron    1506.0000021 magnetization 
 augmentation part      160.2017655 magnetization 

 Broyden mixing:
  rms(total) = 0.27366E-02    rms(broyden)= 0.27364E-02
  rms(prec ) = 0.43103E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8990
  2.5565  1.5774  1.1300  1.0596  0.5775  0.4453  0.2691  0.2320  0.2435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     10395.40341666
  Ewald energy   TEWEN  =    -67543.50493117
  -Hartree energ DENC   =     -1779.71849640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =    -10191.54619162
  PAW double counting   =     54997.94857823   -42037.60952058
  entropy T*S    EENTRO =         0.01436513
  eigenvalues    EBANDS =      5009.48095301
  atomic energy  EATOM  =     47852.44756564
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3297.08426110 eV

  energy without entropy =    -3297.09862623  energy(sigma->0) =    -3297.08904948


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




--------------------------------------- Iteration      2(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1754: real time    0.1906
    SETDIJ:  cpu time    0.0200: real time    0.0200
    EDDIAG:  cpu time    1.7666: real time    1.7666
  RMM-DIIS:  cpu time    3.8792: real time    3.8829
    ORTHCH:  cpu time    0.6898: real time    0.6898
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.4119: real time    0.4119
    MIXING:  cpu time    0.0096: real time    0.0096
    --------------------------------------------
      LOOP:  cpu time    6.9534: real time    6.9723

 eigenvalue-minimisations  :  2244
 total energy-change (2. order) : 0.1316141E-05  (-0.1390891E-04)
 number of electron    1506.0000021 magnetization 
 augmentation part      160.2014680 magnetization 

 Broyden mixing:
  rms(total) = 0.19418E-02    rms(broyden)= 0.19418E-02
  rms(prec ) = 0.44426E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8936
  2.5583  1.6507  1.3407  1.0965  0.5604  0.5604  0.4268  0.2676  0.2435  0.2312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     10395.40341666
  Ewald energy   TEWEN  =    -67543.50493117
  -Hartree energ DENC   =     -1779.70457705
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =    -10191.54449519
  PAW double counting   =     54997.94227226   -42037.60282678
  entropy T*S    EENTRO =         0.01426924
  eigenvalues    EBANDS =      5009.46504660
  atomic energy  EATOM  =     47852.44756564
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3297.08425979 eV

  energy without entropy =    -3297.09852902  energy(sigma->0) =    -3297.08901620


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




--------------------------------------- Iteration      2(  12)  ---------------------------------------


    POTLOK:  cpu time    0.1936: real time    0.2082
    SETDIJ:  cpu time    0.0340: real time    0.0340
    EDDIAG:  cpu time    2.3949: real time    2.3949
  RMM-DIIS:  cpu time    3.9639: real time    3.9641
    ORTHCH:  cpu time    0.7026: real time    0.7026
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.2652: real time    0.2652
    MIXING:  cpu time    0.0101: real time    0.0101
    --------------------------------------------
      LOOP:  cpu time    7.5653: real time    7.5801

 eigenvalue-minimisations  :  2127
 total energy-change (2. order) : 0.9252246E-05  (-0.4324052E-05)
 number of electron    1506.0000021 magnetization 
 augmentation part      160.2014916 magnetization 

 Broyden mixing:
  rms(total) = 0.13045E-02    rms(broyden)= 0.13045E-02
  rms(prec ) = 0.29105E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8742
  2.5617  1.8034  1.4113  1.1145  0.6352  0.6352  0.4348  0.2311  0.2419  0.2678
  0.2791

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     10395.40341666
  Ewald energy   TEWEN  =    -67543.50493117
  -Hartree energ DENC   =     -1779.70117778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =    -10191.54295518
  PAW double counting   =     54997.95285687   -42037.61330120
  entropy T*S    EENTRO =         0.01436628
  eigenvalues    EBANDS =      5009.45990935
  atomic energy  EATOM  =     47852.44756564
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3297.08425053 eV

  energy without entropy =    -3297.09861681  energy(sigma->0) =    -3297.08903929


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




--------------------------------------- Iteration      2(  13)  ---------------------------------------


    POTLOK:  cpu time    0.2347: real time    0.2591
    SETDIJ:  cpu time    0.0209: real time    0.0209
    EDDIAG:  cpu time    2.2267: real time    2.2283
  RMM-DIIS:  cpu time    3.4724: real time    3.4749
    ORTHCH:  cpu time    0.9770: real time    0.9770
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.3426: real time    0.3426
    MIXING:  cpu time    0.0133: real time    0.0133
    --------------------------------------------
      LOOP:  cpu time    7.2883: real time    7.3167

 eigenvalue-minimisations  :  2086
 total energy-change (2. order) : 0.5349306E-05  (-0.1721238E-05)
 number of electron    1506.0000021 magnetization 
 augmentation part      160.2016349 magnetization 

 Broyden mixing:
  rms(total) = 0.60793E-03    rms(broyden)= 0.60792E-03
  rms(prec ) = 0.10058E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8803
  2.5822  2.0254  1.2666  1.2666  0.8646  0.5980  0.5352  0.4371  0.2683  0.2497
  0.2308  0.2390

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     10395.40341666
  Ewald energy   TEWEN  =    -67543.50493117
  -Hartree energ DENC   =     -1779.70778856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =    -10191.54126626
  PAW double counting   =     54997.97233259   -42037.63280491
  entropy T*S    EENTRO =         0.01432967
  eigenvalues    EBANDS =      5009.46490114
  atomic energy  EATOM  =     47852.44756564
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3297.08424518 eV

  energy without entropy =    -3297.09857486  energy(sigma->0) =    -3297.08902174


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




--------------------------------------- Iteration      2(  14)  ---------------------------------------


    POTLOK:  cpu time    0.1577: real time    0.1992
    SETDIJ:  cpu time    0.0355: real time    0.0355
    EDDIAG:  cpu time    1.9828: real time    1.9833
  RMM-DIIS:  cpu time    2.4700: real time    2.4700
    ORTHCH:  cpu time    0.7630: real time    0.7631
       DOS:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    5.4095: real time    5.4516

 eigenvalue-minimisations  :  1316
 total energy-change (2. order) : 0.4107642E-06  (-0.3456136E-06)
 number of electron    1506.0000021 magnetization 
 augmentation part      160.2016349 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     10395.40341666
  Ewald energy   TEWEN  =    -67543.50493117
  -Hartree energ DENC   =     -1779.71338455
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =    -10191.54030422
  PAW double counting   =     54997.99215381   -42037.65269458
  entropy T*S    EENTRO =         0.01433259
  eigenvalues    EBANDS =      5009.46960105
  atomic energy  EATOM  =     47852.44756564
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3297.08424477 eV

  energy without entropy =    -3297.09857736  energy(sigma->0) =    -3297.08902230


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




 average (electrostatic) potential at core
  the test charge radii are     1.1823  0.5201
  (the norm of the test charge is              1.0000)
       1 -38.3727       2 -38.4368       3 -38.4007       4 -38.3502       5 -38.4951
       6 -38.4796       7 -38.3671       8 -38.3134       9 -38.4211      10 -38.4657
      11 -38.4976      12 -38.3425      13 -38.4119      14 -38.4178      15 -38.2737
      16 -38.3099      17 -38.4445      18 -38.3248      19 -38.3317      20 -38.4283
      21 -38.4760      22 -38.3601      23 -38.3787      24 -38.4513      25 -38.2968
      26 -38.2794      27 -38.2349      28 -38.2523      29 -38.3407      30 -38.2568
      31 -38.3133      32 -38.4087      33 -38.3471      34 -38.3346      35 -38.2396
      36 -38.4798      37 -38.3855      38 -38.3617      39 -38.2178      40 -38.2112
      41 -38.3479      42 -38.6056      43 -38.3185      44 -38.3420      45 -38.6095
      46 -38.3460      47 -38.3291      48 -38.3074      49 -38.5165      50 -38.4234
      51 -38.4078      52 -38.3640      53 -38.3147      54 -38.2781      55 -38.3664
      56 -38.3388      57 -38.4150      58 -38.3257      59 -38.3267      60 -38.5118
      61 -38.4907      62 -38.5581      63 -38.4404      64 -38.3130      65 -38.4578
      66 -38.3934      67 -38.4546      68 -38.5810      69 -38.4559      70 -38.4097
      71 -38.3889      72 -38.3704      73 -38.5526      74 -38.4434      75 -38.4266
      76 -38.3901      77 -38.5095      78 -38.4964      79 -38.4557      80 -38.3247
      81 -38.5127      82 -38.5016      83 -38.3116      84 -38.3239      85 -38.7779
      86 -38.9163      87 -38.3222      88 -38.3116      89 -38.4691      90 -38.3015
      91 -38.3613      92 -38.2510      93 -38.2843      94 -38.4268      95 -38.3749
      96 -38.8957      97 -38.8310      98 -38.3258      99 -38.3413     100 -38.4385
     101 -38.3533     102 -38.4723     103 -38.3136     104 -38.4479     105 -38.4264
     106 -38.4157     107 -38.3374     108 -38.4563     109 -38.3271     110 -38.5536
     111 -38.4883     112 -38.5489     113 -38.4492     114 -38.4403     115 -38.4667
     116 -38.3985     117 -38.4501     118 -38.5396     119 -38.4690     120 -38.4490
     121 -38.3015     122 -38.3337     123 -38.3133     124 -38.4569     125 -38.2360
     126 -38.4433     127 -38.3861     128 -38.5923     129 -38.4487     130 -38.3638
     131 -38.4726     132 -38.2915     133 -38.3545     134 -38.3463     135 -38.3347
     136 -38.8595     137 -38.9785     138 -38.3657     139 -38.3447     140 -38.4602
     141 -38.2985     142 -38.1833     143 -38.4153     144 -38.3536     145 -38.3757
     146 -38.8904     147 -38.7828     148 -38.1915     149 -38.4811     150 -38.3253
     151 -38.3538     152 -38.5015     153 -38.3527     154 -38.2307     155 -38.3452
     156 -38.4546     157 -38.1094     158 -38.5071     159 -38.7022     160 -38.5020
     161 -38.5549     162 -38.4963     163 -38.2899     164 -38.4489     165 -38.3697
     166 -38.3246     167 -38.4109     168 -38.4063     169 -38.3513     170 -38.4740
     171 -38.3057     172 -38.2899     173 -38.4794     174 -38.3527     175 -38.3846
     176 -38.4220     177 -38.4454     178 -38.3252     179 -38.3196     180 -38.3624
     181 -38.3203     182 -38.3386     183 -38.4048     184 -38.2915     185 -38.2873
     186 -38.3146     187 -38.2600     188 -38.2852     189 -38.2906     190 -38.3399
     191 -38.5722     192 -38.1798     193 -38.3652     194 -38.3760     195 -38.5748
     196 -38.4288     197 -38.3600     198 -38.5078     199 -38.3296     200 -38.3902
     201 -38.5121     202 -38.3598     203 -38.2855     204 -38.3640     205 -38.4208
     206 -38.5951     207 -38.3992     208 -38.4447     209 -38.2905     210 -38.4262
     211 -38.3220     212 -38.4066     213 -38.4716     214 -38.3742     215 -38.4852
     216 -38.4282     217 -38.4223     218 -38.4782     219 -38.3971     220 -38.3388
     221 -38.3495     222 -38.3775     223 -38.3539     224 -32.5559     225 -32.5347
     226 -31.2718     227 -31.4658     228 -31.1845     229 -31.0643     230 -31.2801
     231 -32.0006     232 -32.4728     233 -32.4081     234 -32.4090     235 -30.9290
     236 -31.0389     237 -31.2215     238 -32.5012     239 -32.3382     240 -31.3448
     241 -29.7806     242 -31.1957     243 -31.6452     244 -29.9619     245 -31.1909
     246 -30.4578     247 -37.9153     248 -30.1419     249 -36.8850     250 -36.3427
     251 -32.5635     252 -34.6652     253 -33.9593     254 -33.5609     255 -35.1766
     256 -31.4942     257 -34.8155     258 -37.0498     259 -30.2143     260 -31.1273
     261 -30.2929     262 -33.5558     263 -30.4457     264 -31.3965     265 -31.3152
     266 -30.1670     267 -32.0093     268 -33.2515     269 -35.1568     270 -29.8936
     271 -31.0642     272 -29.9555     273 -30.5884     274 -33.2315     275 -37.7500
     276 -30.3747     277 -33.2840     278 -29.8929     279 -29.8679     280 -30.2299
     281 -30.8717     282 -30.9839     283 -30.2964     284 -34.0527     285 -29.3988
     286 -34.0401     287 -30.1627     288 -30.5217     289 -29.9437     290 -36.7778
     291 -30.3102     292 -30.0756     293 -30.9428     294 -31.1964     295 -30.3826
     296 -30.8264     297 -40.1676     298 -33.7238     299 -36.6044     300 -35.8568
     301 -30.6401     302 -30.9135     303 -31.0903     304 -31.2903     305 -32.5023
     306 -30.9902     307 -31.0497     308 -32.6571     309 -30.8159     310 -31.1655
     311 -32.5193     312 -32.5168     313 -31.1419     314 -30.6564     315 -34.6963
     316 -30.1217     317 -29.9491     318 -31.1814     319 -31.0616     320 -30.1393
     321 -29.9696     322 -34.8834     323 -29.9091     324 -32.8710     325 -29.5188
     326 -32.7994     327 -29.8410     328 -38.8333     329 -31.9280     330 -30.3093
     331 -30.0698     332 -30.1118     333 -30.3915     334 -31.2765     335 -29.9768
     336 -29.7167     337 -31.0889     338 -32.9549     339 -31.1073     340 -33.1654
     341 -34.4630     342 -32.5469     343 -37.5430     344 -37.9004     345 -31.1861
     346 -29.8050     347 -31.3236     348 -30.9235     349 -30.7231     350 -35.6901
     351 -34.3101     352 -36.2343     353 -30.6907     354 -34.4751     355 -34.9363
     356 -30.2315     357 -33.3916     358 -36.7338     359 -34.8886     360 -30.7232
     361 -30.0339     362 -37.7760     363 -34.1660     364 -29.7308     365 -30.4229
     366 -29.5928     367 -31.4433     368 -32.5105     369 -29.7185     370 -30.6001
     371 -29.9946     372 -31.0778     373 -30.7311     374 -30.9444     375 -32.4993
     376 -31.7715     377 -31.1056     378 -31.1079     379 -32.6599     380 -32.0481
     381 -32.5718     382 -32.4725     383 -30.9771     384 -31.0185     385 -31.0588
     386 -32.4936     387 -32.5115     388 -31.3282     389 -32.5978     390 -32.4274
     391 -32.5136
 
 
 
 E-fermi :   7.5802     XC(G=0): -12.8712     alpha+bet :-14.2834


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.5481      2.00000
      2     -13.5259      2.00000
      3     -12.3820      2.00000
      4     -11.0389      2.00000
      5      -8.8386      2.00000
      6      -8.5490      2.00000
      7      -7.8028      2.00000
      8      -6.5600      2.00000
      9      -5.1571      2.00000
     10      -4.9606      2.00000
     11      -4.1367      2.00000
     12      -3.7870      2.00000
     13      -3.6424      2.00000
     14      -3.5878      2.00000
     15      -3.4033      2.00000
     16      -3.2929      2.00000
     17      -3.2402      2.00000
     18      -3.1463      2.00000
     19      -3.0313      2.00000
     20      -2.9483      2.00000
     21      -2.9077      2.00000
     22      -2.8922      2.00000
     23      -2.8645      2.00000
     24      -2.7521      2.00000
     25      -2.6601      2.00000
     26      -2.6329      2.00000
     27      -2.5606      2.00000
     28      -2.4836      2.00000
     29      -2.4581      2.00000
     30      -2.4247      2.00000
     31      -2.3581      2.00000
     32      -2.3448      2.00000
     33      -2.3083      2.00000
     34      -2.2731      2.00000
     35      -2.2017      2.00000
     36      -2.1716      2.00000
     37      -2.1411      2.00000
     38      -2.0637      2.00000
     39      -2.0575      2.00000
     40      -1.9713      2.00000
     41      -1.9619      2.00000
     42      -1.9160      2.00000
     43      -1.8601      2.00000
     44      -1.8491      2.00000
     45      -1.7805      2.00000
     46      -1.7776      2.00000
     47      -1.7209      2.00000
     48      -1.7074      2.00000
     49      -1.6279      2.00000
     50      -1.5399      2.00000
     51      -1.4816      2.00000
     52      -1.4426      2.00000
     53      -1.4259      2.00000
     54      -1.3746      2.00000
     55      -1.2438      2.00000
     56      -1.1903      2.00000
     57      -1.1561      2.00000
     58      -1.1222      2.00000
     59      -1.0086      2.00000
     60      -0.9751      2.00000
     61      -0.8676      2.00000
     62      -0.7584      2.00000
     63      -0.7278      2.00000
     64      -0.6705      2.00000
     65      -0.6202      2.00000
     66      -0.5185      2.00000
     67      -0.4732      2.00000
     68      -0.4427      2.00000
     69      -0.3862      2.00000
     70      -0.3368      2.00000
     71      -0.3069      2.00000
     72      -0.2831      2.00000
     73      -0.2453      2.00000
     74      -0.2013      2.00000
     75      -0.1576      2.00000
     76      -0.1485      2.00000
     77      -0.1358      2.00000
     78      -0.0498      2.00000
     79      -0.0387      2.00000
     80      -0.0019      2.00000
     81       0.0168      2.00000
     82       0.1067      2.00000
     83       0.1153      2.00000
     84       0.1425      2.00000
     85       0.1752      2.00000
     86       0.1885      2.00000
     87       0.2242      2.00000
     88       0.2399      2.00000
     89       0.2914      2.00000
     90       0.3225      2.00000
     91       0.3571      2.00000
     92       0.3719      2.00000
     93       0.4080      2.00000
     94       0.4355      2.00000
     95       0.4729      2.00000
     96       0.4927      2.00000
     97       0.5077      2.00000
     98       0.5482      2.00000
     99       0.6111      2.00000
    100       0.6328      2.00000
    101       0.6618      2.00000
    102       0.6721      2.00000
    103       0.7123      2.00000
    104       0.7711      2.00000
    105       0.7938      2.00000
    106       0.8387      2.00000
    107       0.8488      2.00000
    108       0.8991      2.00000
    109       0.9128      2.00000
    110       0.9327      2.00000
    111       0.9761      2.00000
    112       0.9985      2.00000
    113       1.0072      2.00000
    114       1.0372      2.00000
    115       1.0598      2.00000
    116       1.1019      2.00000
    117       1.1284      2.00000
    118       1.1382      2.00000
    119       1.1653      2.00000
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    747       7.5115      1.91002
    748       7.5139      1.89196
    749       7.5298      1.74421
    750       7.5381      1.64734
    751       7.5473      1.52399
    752       7.5532      1.43855
    753       7.5623      1.29773
    754       7.5804      0.99573
    755       7.6062      0.57603
    756       7.6131      0.47410
    757       7.6218      0.35876
    758       7.6341      0.21841
    759       7.6424      0.14071
    760       7.6499      0.08210
    761       7.6663     -0.00827
    762       7.6736     -0.03387
    763       7.6765     -0.04179
    764       7.6813     -0.05255
    765       7.6855     -0.05963
    766       7.6977     -0.07011
    767       7.7167     -0.06589
    768       7.7186     -0.06462
    769       7.7235     -0.06098
    770       7.7348     -0.05106
    771       7.7526     -0.03501
    772       7.7605     -0.02858
    773       7.7766     -0.01789
    774       7.7799     -0.01613
    775       7.7869     -0.01276
    776       7.7973     -0.00885
    777       7.8081     -0.00585
    778       7.8106     -0.00531
    779       7.8209     -0.00347
    780       7.8313     -0.00220
    781       7.8345     -0.00191
    782       7.8584     -0.00060
    783       7.8619     -0.00050
    784       7.8771     -0.00022
    785       7.8817     -0.00017
    786       7.8877     -0.00012
    787       7.8997     -0.00006
    788       7.9042     -0.00005
    789       7.9385     -0.00000
    790       7.9513     -0.00000
    791       7.9573     -0.00000
    792       7.9623     -0.00000
    793       7.9812     -0.00000
    794       7.9979     -0.00000
    795       8.0021     -0.00000
    796       8.0107     -0.00000
    797       8.0199     -0.00000
    798       8.0391     -0.00000
    799       8.0494     -0.00000
    800       8.0551     -0.00000
    801       8.0602     -0.00000
    802       8.0777     -0.00000
    803       8.0913     -0.00000
    804       8.0959     -0.00000
    805       8.1115     -0.00000
    806       8.1222     -0.00000
    807       8.1445     -0.00000
    808       8.1485     -0.00000
    809       8.1543     -0.00000
    810       8.1731     -0.00000
    811       8.1872     -0.00000
    812       8.2041     -0.00000
    813       8.2144     -0.00000
    814       8.2223     -0.00000
    815       8.2263     -0.00000
    816       8.2516     -0.00000
    817       8.2652     -0.00000
    818       8.2812     -0.00000
    819       8.3009     -0.00000
    820       8.3102     -0.00000
    821       8.3336     -0.00000
    822       8.3374     -0.00000
    823       8.3510     -0.00000
    824       8.3664     -0.00000
    825       8.3672     -0.00000
    826       8.3718     -0.00000
    827       8.3841     -0.00000
    828       8.3993     -0.00000
    829       8.4069     -0.00000
    830       8.4162     -0.00000
    831       8.4252     -0.00000
    832       8.4331     -0.00000
    833       8.4342     -0.00000
    834       8.4543     -0.00000
    835       8.4597     -0.00000
    836       8.4770     -0.00000
    837       8.4788     -0.00000
    838       8.4959     -0.00000
    839       8.4988     -0.00000
    840       8.5106     -0.00000
    841       8.5252     -0.00000
    842       8.5271     -0.00000
    843       8.5355     -0.00000
    844       8.5504     -0.00000
    845       8.5588     -0.00000
    846       8.5627     -0.00000
    847       8.5730     -0.00000
    848       8.5814     -0.00000
    849       8.5925     -0.00000
    850       8.6011     -0.00000
    851       8.6036     -0.00000
    852       8.6190     -0.00000
    853       8.6266     -0.00000
    854       8.6330     -0.00000
    855       8.6445     -0.00000
    856       8.6462     -0.00000
    857       8.6591     -0.00000
    858       8.6704     -0.00000
    859       8.6745     -0.00000
    860       8.6802     -0.00000
    861       8.6915     -0.00000
    862       8.6997     -0.00000
    863       8.7062     -0.00000
    864       8.7098     -0.00000
    865       8.7267     -0.00000
    866       8.7373     -0.00000
    867       8.7483     -0.00000
    868       8.7533     -0.00000
    869       8.7612     -0.00000
    870       8.7681     -0.00000
    871       8.7706     -0.00000
    872       8.7814     -0.00000
    873       8.7983     -0.00000
    874       8.8015     -0.00000
    875       8.8151     -0.00000
    876       8.8333     -0.00000
    877       8.8436     -0.00000
    878       8.8513     -0.00000
    879       8.8598     -0.00000
    880       8.8673     -0.00000
    881       8.8699     -0.00000
    882       8.8924     -0.00000
    883       8.9056     -0.00000
    884       8.9098     -0.00000
    885       8.9234     -0.00000
    886       8.9333     -0.00000
    887       8.9431     -0.00000
    888       8.9494     -0.00000
    889       8.9724     -0.00000
    890       8.9829     -0.00000
    891       8.9928     -0.00000
    892       9.0173     -0.00000
    893       9.0202     -0.00000
    894       9.0357     -0.00000
    895       9.0549     -0.00000
    896       9.0656     -0.00000
    897       9.0738     -0.00000
    898       9.0886     -0.00000
    899       9.1029     -0.00000
    900       9.1075     -0.00000
    901       9.1172     -0.00000
    902       9.1329     -0.00000
    903       9.1367     -0.00000
    904       9.1441     -0.00000
    905       9.1488     -0.00000
    906       9.1619     -0.00000
    907       9.1693     -0.00000
    908       9.1827     -0.00000
    909       9.1937     -0.00000
    910       9.1990     -0.00000
    911       9.2038     -0.00000
    912       9.2173     -0.00000
    913       9.2193     -0.00000
    914       9.2259     -0.00000
    915       9.2394     -0.00000
    916       9.2508     -0.00000
    917       9.2616     -0.00000
    918       9.2685     -0.00000
    919       9.2732     -0.00000
    920       9.2843     -0.00000
    921       9.2900     -0.00000
    922       9.2949     -0.00000
    923       9.3030     -0.00000
    924       9.3091     -0.00000
    925       9.3254     -0.00000
    926       9.3340     -0.00000
    927       9.3375     -0.00000
    928       9.3478     -0.00000
    929       9.3592     -0.00000
    930       9.3683     -0.00000
    931       9.3758     -0.00000
    932       9.3826     -0.00000
    933       9.3888     -0.00000
    934       9.3970     -0.00000
    935       9.4049     -0.00000
    936       9.4106     -0.00000
    937       9.4220     -0.00000
    938       9.4314     -0.00000
    939       9.4331     -0.00000
    940       9.4406     -0.00000
    941       9.4464     -0.00000
    942       9.4521     -0.00000
    943       9.4620     -0.00000
    944       9.4713     -0.00000
    945       9.4851     -0.00000
    946       9.4924     -0.00000
    947       9.4974     -0.00000
    948       9.5093     -0.00000
    949       9.5191     -0.00000
    950       9.5236     -0.00000
    951       9.5320     -0.00000
    952       9.5385     -0.00000
    953       9.5424     -0.00000
    954       9.5592     -0.00000
    955       9.5752     -0.00000
    956       9.5892     -0.00000
    957       9.6014     -0.00000
    958       9.6179     -0.00000
    959       9.6278     -0.00000
    960       9.6540     -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
 -6.952   0.001   0.001  -0.003  -0.000   0.117   0.000   0.000
  0.001  -6.959  -0.001   0.000   0.007   0.000   0.116  -0.000
  0.001  -0.001  -6.970  -0.000  -0.007   0.000  -0.000   0.117
 -0.003   0.000  -0.000  -6.945  -0.000  -0.000   0.000  -0.000
 -0.000   0.007  -0.007  -0.000  -6.977  -0.000   0.001  -0.001
  0.117   0.000   0.000  -0.000  -0.000   0.082   0.000   0.000
  0.000   0.116  -0.000   0.000   0.001   0.000   0.082  -0.000
  0.000  -0.000   0.117  -0.000  -0.001   0.000  -0.000   0.082
 -0.000   0.000  -0.000   0.118  -0.000  -0.000  -0.000  -0.000
 -0.000   0.001  -0.001  -0.000   0.116  -0.000   0.000  -0.000
 -0.000   0.007  -0.002  -0.000  -0.008   0.000   0.000  -0.000
  0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000   0.000
  0.002   0.010  -0.011   0.001  -0.022   0.000  -0.000  -0.000
  0.001   0.013   0.005   0.002  -0.004  -0.000   0.000   0.000
  0.010   0.001  -0.001   0.003   0.001   0.000  -0.000  -0.000
 -0.001  -0.005   0.005  -0.000   0.011  -0.000   0.000   0.000
 -0.000  -0.007  -0.004  -0.001   0.002   0.000  -0.000  -0.000
 -0.006  -0.000   0.000  -0.002  -0.000  -0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.091   0.011   0.004  -0.001  -0.001  -0.723  -0.003  -0.005   0.001  -0.000  -0.016   0.001   0.002  -0.001  -0.014   0.001
  0.011   1.057   0.005   0.000   0.012  -0.003  -0.760   0.009   0.007   0.033  -0.044   0.008  -0.030  -0.020  -0.002   0.006
  0.004   0.005   0.686  -0.008  -0.000  -0.005   0.008  -0.608   0.000  -0.016   0.007  -0.001   0.004   0.004  -0.001  -0.004
 -0.001   0.000  -0.008   1.076  -0.005   0.001   0.007   0.000  -0.714  -0.003   0.008  -0.002  -0.001   0.002  -0.016   0.000
 -0.001   0.012  -0.000  -0.005   0.667  -0.000   0.039  -0.016  -0.002  -0.633   0.019  -0.003   0.017   0.001   0.004  -0.007
 -0.723  -0.003  -0.005   0.001  -0.000   0.606  -0.001   0.009   0.005   0.002   0.011  -0.002  -0.001   0.001  -0.004  -0.001
 -0.003  -0.760   0.008   0.007   0.039  -0.001   0.766  -0.043  -0.005  -0.156  -0.044   0.041  -0.062  -0.036   0.001   0.002
 -0.005   0.009  -0.608   0.000  -0.016   0.009  -0.043   0.629   0.001   0.051   0.011  -0.012   0.018   0.010   0.004   0.002
  0.001   0.007   0.000  -0.714  -0.002   0.005  -0.005   0.001   0.591   0.004  -0.007   0.000   0.001   0.003   0.005  -0.000
 -0.000   0.033  -0.016  -0.003  -0.633   0.002  -0.156   0.051   0.004   0.762   0.050  -0.041   0.057   0.033  -0.002   0.001
 -0.016  -0.044   0.007   0.008   0.019   0.011  -0.044   0.011  -0.007   0.050   1.417  -0.322  -0.036  -0.018   0.005   0.004
  0.001   0.008  -0.001  -0.002  -0.003  -0.002   0.041  -0.012   0.000  -0.041  -0.322   0.100  -0.029  -0.014   0.000   0.002
  0.002  -0.030   0.004  -0.001   0.017  -0.001  -0.062   0.018   0.001   0.057  -0.036  -0.029   0.293   0.006  -0.003  -0.020
 -0.001  -0.020   0.004   0.002   0.001   0.001  -0.036   0.010   0.003   0.033  -0.018  -0.014   0.006   0.305   0.004  -0.001
 -0.014  -0.002  -0.001  -0.016   0.004  -0.004   0.001   0.004   0.005  -0.002   0.005   0.000  -0.003   0.004   0.296  -0.000
  0.001   0.006  -0.004   0.000  -0.007  -0.001   0.002   0.002  -0.000   0.001   0.004   0.002  -0.020  -0.001  -0.000   0.002
  0.000   0.007   0.002   0.001  -0.001  -0.000  -0.001  -0.003  -0.001  -0.002   0.002   0.001  -0.001  -0.020  -0.000   0.000
  0.006   0.000   0.000   0.003  -0.000  -0.003  -0.000  -0.000  -0.001   0.000   0.000  -0.000   0.000  -0.000  -0.019   0.000


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


    CHARGE:  cpu time    0.3048: real time    0.3048
    FORLOC:  cpu time    0.0880: real time    0.0880
    FORNL :  cpu time    1.8534: real time    1.8579
    STRESS:  cpu time    6.1886: real time    6.1929
    FORCOR:  cpu time    0.1729: real time    0.1793
    FORHAR:  cpu time    0.1196: real time    0.1303
    MIXING:  cpu time    0.0043: real time    0.0043
    OFIELD:  cpu time    0.0002: real time    0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z 10395.40342 10395.40342 10395.40342
  Ewald  -22467.19405-22469.97032-22607.41149    60.49561   -68.67600  -184.21304
  Hartree   614.58055   582.76621   582.38464    49.15810   -16.35747   -84.11607
  E(xc)   -6598.06992 -6599.62224 -6598.67659     1.40126     0.61995     0.37648
  Local    1121.21223  1165.98565  1267.03327  -104.34469    69.87132   249.00260
  n-local -3064.52613 -3059.79986 -3063.17034    -6.14442    -1.41015    -6.28654
  augment  1206.03136  1205.83137  1205.89187     0.67040    -0.09987     0.67463
  Kinetic 19205.51440 19170.91532 19234.35529    -7.81980    10.92196     9.87860
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     412.95186   391.50953   415.81007    -6.58354    -5.13027   -14.68334
  in kB     167.41527   158.72231   168.57402    -2.66904    -2.07987    -5.95279
  external pressure =      164.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      5.67 kB
  total pressure  =    170.58 kB
  Total+kin.   173.061     164.193     174.472      -2.415      -3.392      -5.902

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     3951.98
      direct lattice vectors                 reciprocal lattice vectors
    15.810234548  0.000000000  0.000000000     0.063250169  0.000000000  0.000000000
     0.000000000 15.810234548  0.000000000     0.000000000  0.063250169  0.000000000
     0.000000000  0.000000000 15.810234548     0.000000000  0.000000000  0.063250169

  length of vectors
    15.810234548 15.810234548 15.810234548     0.063250169  0.063250169  0.063250169


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.430E+01 0.206E+01 -.149E+01   0.423E+01 -.386E+01 0.627E+00   -.275E+00 0.159E+01 0.675E+00   -.224E-02 0.315E-03 0.784E-03
   -.123E+02 -.616E+01 -.156E+02   0.141E+02 0.635E+01 0.162E+02   -.160E+01 -.111E+00 -.327E+00   -.157E-02 -.130E-02 0.382E-02
   -.356E+01 -.482E+01 0.316E+01   0.369E+01 0.458E+01 -.343E+01   -.409E+00 -.583E-01 0.302E+00   -.200E-02 -.515E-03 -.244E-02
   -.376E+01 -.340E+01 -.777E+01   0.346E+01 0.348E+01 0.774E+01   0.410E+00 -.341E+00 0.867E-01   -.409E-03 -.611E-03 0.873E-03
   -.497E+01 -.152E+02 -.262E+02   0.356E+01 0.139E+02 0.247E+02   0.802E+00 0.132E+01 0.158E+01   0.901E-04 -.198E-02 0.341E-02
   0.208E+01 -.991E+00 -.122E+02   -.336E+01 0.976E+00 0.135E+02   0.841E+00 0.412E+00 -.143E+01   0.230E-03 0.103E-02 0.315E-02
   0.175E+01 -.111E+02 -.424E+01   -.101E+01 0.126E+02 0.408E+01   -.792E+00 -.173E+01 0.274E+00   0.115E-02 -.447E-03 0.805E-03
   0.254E+01 -.386E+01 -.416E+00   -.243E+01 0.406E+01 0.772E+00   -.148E+00 -.424E+00 -.463E+00   0.151E-02 0.321E-03 0.817E-03
   0.818E+01 -.236E+02 -.260E+02   -.684E+01 0.224E+02 0.247E+02   -.118E+01 0.132E+01 0.161E+01   0.152E-02 -.140E-02 0.192E-02
   0.548E+01 0.120E+01 -.259E+01   -.556E+01 0.517E+00 0.259E+00   0.316E+00 -.166E+01 0.231E+01   0.109E-02 0.866E-03 0.227E-02
   0.842E+01 0.421E+00 -.111E+01   -.977E+01 -.217E+00 0.157E+01   0.125E+01 -.236E+00 -.286E+00   0.107E-02 0.483E-03 -.586E-03
   0.370E+01 -.567E+01 0.738E+01   -.362E+01 0.566E+01 -.733E+01   -.285E-01 -.218E+00 0.209E+00   0.177E-02 -.197E-03 -.100E-02
   -.170E+00 0.917E+00 0.126E+01   0.589E-01 -.248E+01 -.842E+00   0.212E+00 0.146E+01 -.671E+00   -.140E-02 -.306E-03 -.169E-02
   0.251E+01 -.955E+01 -.101E+02   -.406E+01 0.946E+01 0.108E+02   0.185E+01 0.463E-01 -.622E+00   -.109E-02 -.587E-03 0.211E-02
   0.221E+01 -.323E+01 -.261E+00   -.236E+01 0.322E+01 0.207E+00   0.173E+00 0.125E+00 -.246E+00   0.589E-04 0.940E-03 0.617E-03
   0.993E+01 -.134E+02 -.997E+01   -.998E+01 0.133E+02 0.980E+01   -.121E+00 0.912E-01 0.487E+00   0.122E-02 -.285E-03 0.995E-03
   -.890E+00 0.131E+01 0.221E+01   0.207E+01 -.119E+01 -.150E+01   -.136E+01 -.438E+00 -.931E+00   0.564E-03 0.925E-03 -.155E-03
   0.770E+01 0.201E+01 -.588E+01   -.720E+01 -.188E+01 0.546E+01   -.450E+00 -.359E+00 0.223E+00   0.579E-03 0.958E-03 0.133E-02
   0.284E+01 -.473E+01 0.331E+01   -.271E+01 0.462E+01 -.318E+01   0.104E-01 -.235E+00 -.903E-01   0.126E-02 0.346E-03 -.915E-03
   -.518E+01 -.111E+02 -.324E+01   0.535E+01 0.129E+02 0.270E+01   -.373E-01 -.147E+01 0.557E+00   -.252E-02 -.148E-02 0.443E-03
   -.155E+02 -.818E+01 -.188E+02   0.138E+02 0.680E+01 0.173E+02   0.114E+01 0.106E+01 0.672E+00   -.266E-02 -.226E-02 0.234E-02
   -.416E+01 -.725E-01 0.504E+01   0.390E+01 -.125E+00 -.511E+01   -.164E+00 -.865E-01 -.861E-01   -.216E-02 -.148E-02 -.240E-02
   0.129E+01 -.108E+01 -.105E+02   -.133E+01 0.845E+00 0.104E+02   0.164E+00 -.236E-01 0.229E+00   -.150E-02 -.160E-02 0.179E-02
   -.200E+01 -.550E+01 0.478E+00   0.209E+01 0.702E+01 0.287E+00   0.264E+00 -.187E+01 -.941E+00   -.183E-02 -.111E-02 -.191E-02
   -.548E+01 -.695E+01 -.137E+02   0.560E+01 0.700E+01 0.135E+02   -.183E+00 -.134E+00 0.545E-01   -.121E-02 -.194E-02 0.988E-05
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   -.360E+02 0.336E+02 0.391E+01   0.447E+02 -.365E+02 -.835E+00   -.351E+01 0.103E+01 -.271E+01   0.453E-03 -.243E-03 0.339E-03
   0.405E+01 0.127E+02 -.902E+00   -.401E+01 -.133E+02 0.625E+00   0.418E+00 0.385E+00 0.146E-01   0.157E-03 -.161E-03 0.223E-03
   0.241E+02 0.315E+01 -.146E+01   -.256E+02 -.404E+01 0.164E+01   0.148E+01 0.289E+00 0.339E-01   0.451E-04 0.126E-03 0.802E-05
   0.257E+02 -.964E+01 0.126E+02   -.318E+02 0.404E+01 -.141E+02   0.787E+00 0.457E+01 -.166E+00   0.948E-04 0.662E-05 0.555E-03
   -.165E+02 -.831E+01 -.454E+02   0.242E+02 0.103E+02 0.570E+02   -.354E+01 -.674E+00 -.490E+01   0.420E-03 -.154E-03 -.100E-03
   0.326E+00 0.128E+00 0.183E+02   -.955E+00 -.210E+00 -.190E+02   0.509E+00 -.262E+00 0.127E+01   0.418E-03 -.770E-04 -.435E-03
   0.224E+02 -.101E+01 -.366E+01   -.241E+02 0.133E+01 0.352E+01   0.153E+01 0.801E-01 0.934E-01   0.165E-03 -.231E-03 0.452E-03
   -.125E+01 0.419E+01 0.228E+02   0.123E+01 -.473E+01 -.237E+02   -.148E+00 0.543E+00 0.137E+01   0.422E-03 -.450E-04 -.578E-03
   -.185E+01 0.253E+02 0.148E+00   0.765E+00 -.306E+02 -.117E+01   0.133E+01 0.470E+01 0.111E+01   0.230E-03 0.128E-03 0.327E-03
   -.191E+02 -.318E+02 -.222E+02   0.251E+02 0.377E+02 0.269E+02   -.275E+01 -.253E+01 -.241E+01   0.402E-03 -.122E-03 -.202E-04
   0.570E+01 0.152E+02 0.672E+01   -.621E+01 -.154E+02 -.727E+01   0.535E+00 0.121E+01 0.310E+00   0.391E-03 -.470E-03 -.117E-03
   0.116E+02 0.647E+01 0.157E+02   -.123E+02 -.619E+01 -.163E+02   0.116E+01 -.251E+00 0.894E+00   0.331E-03 -.275E-03 -.499E-03
   0.196E+02 0.108E+02 0.634E+01   -.210E+02 -.114E+02 -.650E+01   0.163E+01 0.539E+00 0.364E+00   0.320E-03 -.249E-03 -.122E-03
   0.162E+02 0.693E+01 0.166E+02   -.169E+02 -.697E+01 -.183E+02   0.837E+00 0.140E+00 0.140E+01   0.298E-03 -.312E-03 0.809E-04
   0.677E+01 0.146E+02 0.179E+02   -.668E+01 -.156E+02 -.189E+02   -.106E+00 0.122E+01 0.952E+00   0.382E-03 -.166E-03 -.575E-03
   0.204E+02 -.133E+01 0.976E+01   -.216E+02 0.157E+01 -.101E+02   0.133E+01 0.148E+00 0.649E+00   0.338E-03 -.823E-04 -.286E-03
   -.451E+01 0.429E+01 0.153E+01   0.478E+01 -.438E+01 -.140E+01   -.108E+00 0.183E+00 0.406E-01   0.220E-04 0.106E-03 0.795E-04
   0.855E+00 0.188E+02 0.367E+01   -.152E+01 -.204E+02 -.425E+01   0.372E+00 0.139E+01 0.610E+00   -.996E-04 0.611E-04 -.801E-04
   0.131E+01 0.202E+02 0.772E+01   -.196E+01 -.218E+02 -.827E+01   0.420E+00 0.142E+01 0.607E+00   0.692E-04 0.511E-04 -.317E-03
   -.293E+01 0.213E+02 0.790E+01   0.273E+01 -.223E+02 -.871E+01   -.117E+00 0.138E+01 0.930E+00   -.380E-03 0.291E-03 0.174E-03
   -.130E+01 -.309E+00 -.677E-01   0.141E+01 0.191E+00 0.160E+00   -.957E-01 0.432E-01 -.611E-01   -.166E-03 0.552E-04 -.225E-03
   0.394E+01 0.106E+02 0.189E+01   -.395E+01 -.109E+02 -.140E+01   0.800E-01 0.262E+00 -.289E+00   0.580E-03 -.111E-04 -.210E-03
   -.170E+01 -.173E+01 0.884E+00   0.156E+01 0.159E+01 -.705E+00   -.433E-01 0.430E-01 -.109E+00   -.205E-03 0.390E-04 -.641E-03
   -.280E+00 0.440E+00 0.141E+01   0.623E+00 -.451E+00 -.160E+01   -.111E+00 0.335E-01 0.139E+00   0.248E-03 0.668E-05 -.142E-03
   -.625E+01 -.526E+01 0.217E+02   0.643E+01 0.589E+01 -.230E+02   -.242E-01 -.748E+00 0.130E+01   -.330E-03 -.224E-03 -.721E-03
   0.224E+01 0.297E+01 0.230E+02   -.277E+01 -.331E+01 -.240E+02   0.709E+00 0.428E+00 0.144E+01   0.290E-03 -.892E-04 -.652E-03
   0.443E+01 -.689E+01 0.214E+02   -.391E+01 0.780E+01 -.225E+02   -.132E+00 -.875E+00 0.131E+01   0.597E-03 -.839E-04 -.591E-03
   -.123E+00 -.447E+00 0.105E+01   0.260E+00 0.457E+00 -.102E+01   -.210E-01 -.363E-01 -.827E-02   -.212E-03 -.342E-03 -.520E-03
   -.200E+01 0.192E+01 0.307E+01   0.175E+01 -.220E+01 -.317E+01   0.529E-01 0.464E-01 0.919E-01   -.412E-03 0.127E-03 -.603E-03
   -.100E+02 0.605E+01 0.189E+02   0.117E+02 -.678E+01 -.202E+02   -.110E+01 0.220E+00 0.118E+01   0.152E-03 -.341E-04 -.678E-03
   0.239E+01 0.106E+01 0.360E+01   -.232E+01 -.119E+01 -.403E+01   0.327E-01 0.595E-01 0.469E-01   0.134E-03 -.184E-03 -.600E-03
   -.136E+01 0.123E+01 0.174E+01   0.141E+01 -.128E+01 -.178E+01   -.263E-01 -.741E-02 -.420E-03   -.637E-04 0.336E-03 -.266E-03
   0.609E+00 -.303E+00 0.402E+00   -.556E+00 0.541E+00 -.248E+00   0.342E-01 -.851E-01 0.163E-01   -.778E-04 0.210E-03 -.112E-03
 -----------------------------------------------------------------------------------------------
   0.829E+00 0.448E+00 0.514E+01   -.564E-13 -.976E-13 -.423E-12   -.806E+00 -.420E+00 -.513E+01   -.184E-04 0.373E-02 -.775E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.61908      1.55686      1.58485        -0.348181     -0.205041     -0.183743
      3.26075      3.21151      3.19931         0.243059      0.081645      0.250297
      3.17109      3.18170      0.00266        -0.279416     -0.297970      0.029689
      4.75234      1.61296      1.57421         0.110655     -0.260798      0.060016
      6.37502      3.20865      3.14413        -0.608670     -0.042767      0.135756
      6.29927     15.79263      3.18513        -0.440169      0.397545     -0.117156
      7.92071      1.70366      1.53200        -0.051919     -0.218842      0.107873
     11.09334      1.64709      1.56870        -0.034874     -0.219628     -0.104881
      9.50691      3.20614      3.10894         0.153489      0.191517      0.327840
      9.48682      0.12067      3.01913         0.239802      0.058269     -0.011294
      9.44900      0.02422      0.00303        -0.105099     -0.031799      0.180020
      9.51074      3.18625     15.75690         0.057473     -0.232239      0.264610
     15.80575      3.11365      0.05086         0.098548     -0.101308     -0.250584
     15.74151      3.17884      3.18663         0.301167     -0.046513      0.147473
     14.22857      1.59004      1.61368         0.028539      0.121528     -0.298867
     12.66114      3.20493      3.14312        -0.167119     -0.060025      0.313614
     12.71649      0.02802      0.02486        -0.181499     -0.319113     -0.226267
     12.64926      0.04988      3.15244         0.046723     -0.229294     -0.196546
     12.67612      3.18170     15.80374         0.141010     -0.346536      0.031890
      1.58519      4.80646      1.57272         0.127967      0.312766      0.021523
      3.20150      6.33414      3.18686        -0.623670     -0.330833     -0.779042
      3.15301      6.32483      0.01086        -0.430877     -0.285227     -0.162875
     15.80187      6.34090      3.14599         0.128723     -0.262740      0.129476
     15.79103      6.39178      0.04173         0.351132     -0.350156     -0.178205
      4.75534      4.74272      1.55071        -0.067690     -0.080340     -0.105116
      6.35871      6.34378      3.09581        -0.037004     -0.181372     -0.531028
      7.92146      4.73838      1.47880         0.056748      0.485227     -0.684358
     11.08188      4.73545      1.52860        -0.049443      0.425181      0.301361
      9.45071      6.37117      3.14296        -0.504995     -0.021769      0.730208
     11.07485      7.89775      1.45921        -0.302629     -0.075514      0.416756
     14.20766      4.76179      1.59788         0.334082      0.175463     -0.188783
     12.65575      6.32028      3.17537        -0.241669      0.194830     -0.371044
     12.67112      6.31768     15.80176        -0.165693     -0.050805     -0.109029
      1.58127      7.90890      1.60772        -0.037794     -0.025191     -0.369698
      1.57769     11.04158      1.58417         0.196542     -0.021710     -0.029974
      3.14313      9.47068      3.14866         0.660161      0.112782      0.695894
      3.14108      9.45043      0.01345        -0.172113      0.590689     -0.181079
     15.80999      9.50985      3.12039        -0.027700     -0.307466      0.307251
      4.70313      7.88194      1.48352         0.896271      0.349964      0.065480
      7.90832      7.84326      1.44881         0.124444      1.056584     -0.127569
      4.69211     11.06224      1.53812         0.643913     -0.337745      0.794929
      6.35043      9.41025      3.12656        -0.473876      1.093722      0.964600
      7.88063     11.03662      1.46543         0.032619     -0.634723      0.526663
     11.08320     11.02269      1.54663        -0.303372     -0.454475      0.194444
      9.41054      9.41861      3.14649        -0.055580     -0.173073      1.314097
      9.48382      9.49154     15.78419         0.410401      0.179242      0.202466
     14.22410      7.90529      1.57104         0.000811      0.049554      0.387154
     14.22735     11.04937      1.57308        -0.019484     -0.071742      0.161157
     12.65467      9.47129      3.17955        -0.086965     -0.470862     -0.250922
     12.65788      9.48521      0.05086        -0.434347      0.175553      0.298609
     15.80317      9.46895      0.02487         0.137711      0.257929     -0.157726
      3.15659     15.80865      3.14853        -0.024201      0.149701     -0.106655
      3.15200      0.01480      0.02509         0.146723      0.113300     -0.316804
      1.60399     14.23525      1.58402         0.012308     -0.037766      0.252295
      3.16667     12.62903      3.15943         0.268929     -0.169654      0.278861
      0.02925     12.58365      0.01899         0.007740      0.096602     -0.296693
      0.07094     12.67486      3.11670        -0.214623     -0.209304     -0.093765
      3.12871     12.64441      0.02081        -0.147292      0.236472      0.039592
      4.71704     14.21855      1.58566         0.304537      0.002203     -0.014535
      6.30493     12.63357      3.14253         0.268352     -0.768565      0.294547
      7.85356     14.14914      1.57268         0.476927     -0.362825      0.115683
      9.50487     12.41066      3.24004        -0.546828     -0.372529      1.198181
     11.13869     14.24573      1.57178        -0.261809      0.004501      0.204912
     15.80656      0.02399      3.17017         0.046937     -0.236877     -0.232283
     12.59159     12.59458      3.15510        -0.378703      0.149562      0.109600
     14.20319     14.22575      1.64483         0.006662      0.186471      0.260934
      1.53647      1.58567      4.71853         0.160042      0.197386      0.362907
      3.17818      3.27855      6.35097         0.280295      0.032383      0.227138
      1.62825      1.58690      7.83280         0.065603      0.399898      0.109436
      0.00625      0.00855      6.31857         0.234537      0.284734     -0.260347
      0.00381      3.18624      6.32003         0.303995     -0.339088     -0.137141
      4.82315      1.57025      4.71071        -0.070945      0.382086      0.369016
      6.38407      3.23282      6.40342        -0.469498      0.592087     -0.579835
      6.23212      0.01323      6.32967         0.282631     -0.042992      0.065197
      7.91038      1.57767      4.68768         0.015523      0.130885      0.548670
     11.11346      1.69537      4.73027        -0.342096      0.050213      0.185182
      9.42234      3.16178      6.33422         0.321514     -0.463564     -0.606885
      9.59021      0.00237      6.38365        -0.324149     -0.371375      0.218999
     11.02539      1.66858      7.83278        -0.191266     -0.565664      0.108504
     14.23279      1.61293      4.75639         0.113236      0.040553      0.049962
     12.67913      3.16957      6.32376         0.450053      0.049101      0.108781
     14.30079      1.61253      7.90678        -0.253737      0.377814     -0.211153
      1.56795      4.78763      4.75796        -0.223554     -0.255653     -0.329021
      3.15735      6.40240      6.38619        -0.192791      0.010946     -0.578171
      4.71476      4.77311      4.73494         0.081669     -0.722172     -0.121360
     11.12238      4.69645      4.84526        -0.453566      0.902780     -0.181688
      0.00931      6.31541      6.28191         0.328318      0.110805      0.303550
     14.22637      4.76949      4.76533         0.023840      0.072854     -0.153103
     12.70571      6.34627      6.32429         0.821052      0.073926     -0.669790
     14.28793      7.91548      4.76493         0.018427     -0.172464     -0.168459
     14.29877      4.78239      7.90683        -0.161339     -0.153720     -0.318030
      1.52308      7.90503      4.72475        -0.817701     -0.077989      0.307723
      1.56722     11.05690      4.70755         0.321341      0.042120      0.173482
      3.14410      9.44381      6.32918         1.336839      0.024647      0.565940
      1.50323     11.03316      7.81609         0.036468     -0.418988      0.037001
      4.75675     11.08337      4.72505        -0.625674     -0.303903     -0.135196
     11.14075     10.97746      4.81854        -0.252344      0.492207     -0.097479
      0.01101      9.46958      6.28385        -0.151606      0.113036      0.298371
     14.23977     10.96859      4.76113         0.018326      0.152481      0.145821
     12.64403      9.41629      6.37729         1.181415      0.479052     -0.442691
     14.26908     11.03148      7.91538         0.395252     -0.187075      0.107854
      3.15826     15.75077      6.32385         0.040027     -0.168502     -0.095629
      1.58494     14.21856      4.72811         0.140745      0.355268      0.199366
      3.17923     12.65586      6.32919         0.188013     -0.252182     -0.120914
      1.65344     14.25640      7.91170        -0.217662     -0.001565     -0.146803
      6.34177     12.67817      6.38270         0.073384     -0.961640     -0.526328
      4.73666     14.22802      4.72982         0.424571     -0.155976      0.238013
      7.88573     14.18712      4.74259        -0.192565      0.484359     -0.130403
      4.74972     14.27145      7.92236        -0.209389      0.448290     -0.261845
      9.45686     12.59413      6.39821        -0.721174     -0.509195     -0.969029
     11.15147     14.15184      4.76808        -0.798523     -0.234023     -0.136707
     11.08865     14.24822      7.89930        -0.513727     -0.237810     -0.356918
      0.02771     12.65081      6.23614        -0.248096     -0.273643     -0.081190
     12.67545     15.79357      6.26625         0.032572      0.125677     -0.360792
     12.70726     12.62393      6.35843        -0.306905     -0.087436     -0.241446
     14.24936     14.31094      4.75648        -0.154849     -0.487657      0.187428
     14.17575     14.25743      7.89475         0.143639     -0.366299      0.235943
      1.56365      1.59752     11.10008         0.022920      0.098643     -0.223027
      3.17278      3.22863      9.46853         0.077946     -0.340230      0.427020
      3.16011      0.01193      9.50701         0.069623      0.005514      0.234609
      4.75328      1.53664      7.91829        -0.006862     -0.307213     -0.263270
      4.81010      1.60896     11.01984         0.046702     -0.047595     -0.058493
      6.36671      3.13369      9.45243        -0.362041      0.920208      0.179195
      7.88362      1.63074     11.03785        -0.073531      0.228171     -0.019524
      7.88930      1.46890      7.92788        -0.226181     -0.004925     -0.566727
     11.07011      1.65073     11.14560        -0.164869     -0.019655     -0.340904
      9.45421      3.15127      9.40536         0.099746      0.192415      1.584860
      9.49025     15.78715      9.43003         0.309227     -0.449042      0.279808
     15.79176      3.21685      9.49163         0.187962      0.007138      0.435678
     14.22220      1.58913     11.08167         0.085778      0.185868     -0.132953
     12.65507      3.19253      9.50872        -0.095745      0.007595     -0.177404
      1.51608      4.77776      7.89930         0.564302      0.321343      0.034190
      1.57139      4.74832     11.06793         0.014372      0.201615     -0.050467
      3.18105      6.41924      9.41590        -0.206583      0.065385      1.237058
      1.53712      7.90572     11.09778         0.067823     -0.545286     -0.725607
      4.74434      4.77586     11.08609         0.367484      0.819700     -0.987799
     11.02443      4.77288     11.03982        -0.572507      0.557533     -1.005526
      0.00490      6.30691      9.52097         0.266412      0.402353      0.043042
     14.23104      4.77107     11.04438        -0.122175     -0.303425      0.298769
     12.66313      6.33945      9.42444        -0.422077     -0.185612     -0.598682
     14.25158      7.90200     11.04405         0.769428      0.271279      0.128595
      1.52313      7.92526      7.90449         0.114173     -0.064277      0.149376
      1.53857     11.01803     11.16005         0.530374      0.026191     -0.268298
      3.10366      9.41279      9.51110         1.359742      0.322867     -1.436684
     15.79866      9.47904      9.51816        -0.051250      0.049817      0.018843
      4.76646     11.01618     11.05747        -0.826605      0.574086      0.715111
     11.02966     11.08118     11.02524        -0.812177     -1.180491     -0.043342
     14.35248      7.87089      7.93732        -0.647209      0.488624     -0.507546
     12.60652      9.44157      9.40844         0.336950      0.204870      1.008793
     14.21748     11.03550     11.07595         0.146974     -0.319461      0.196480
      1.58368     14.25428     11.08259         0.059418      0.072970     -0.141277
      3.19115     12.68919      9.50209         0.067088     -0.404559     -0.042270
      6.29417     15.80397      9.51066        -0.151169      0.284645      0.081027
      6.28672     12.67396      9.48199        -1.980653      1.363048      0.997396
      4.76135     14.25203     11.06241        -0.441878      0.137491      0.049757
      7.82839     14.22595     11.06975         0.589698      0.641192      0.198831
      7.83383     14.29499      7.94828         0.900048      1.230135     -0.834835
     11.03684     14.19021     11.12893        -0.327313     -0.070994     -0.617475
      9.25180     12.57622      9.50275         0.803371     -0.301238      0.623333
     12.69984     15.76124      9.58432        -0.086110     -0.258813      0.422907
     15.77898     12.63939      9.56128        -0.134299     -0.203896      0.295922
     15.77164     15.74029      9.51187        -0.129279     -0.059858      0.208200
     14.23508     14.20714     11.10799        -0.302221      0.137309     -0.187096
     12.72886     12.62360      9.51143         0.376553      0.168153     -0.305252
      0.03390      0.03875      0.01482        -0.007491      0.174153     -0.057633
      1.58888      1.59170     14.25119         0.011857      0.004708     -0.186798
      3.19733      3.27966     12.66501        -0.273704     -0.193370     -0.094713
     15.79784      3.12656     12.66871         0.258028      0.459591     -0.158992
      6.29340      3.15665     15.77675        -0.003048      0.110877      0.090930
      6.26425      0.01305     15.75761         0.102379      0.123859      0.208740
      4.73609      1.61351     14.23232         0.049312     -0.207963     -0.107215
      6.32094      3.23779     12.62312         0.056867     -0.876688      0.525031
      6.30358      0.08840     12.65824        -0.388599      0.083841     -0.015956
      7.89319      1.61591     14.22004         0.183270      0.194491     -0.086250
     11.09472      1.67281     14.21408        -0.171531     -0.114565     -0.037983
      9.47914      3.19846     12.62768        -0.426259     -0.123386      0.088246
      9.50627      0.01870     12.73422         0.202214     -0.314489     -0.019783
     14.23396      1.58500     14.23932        -0.151143      0.044490     -0.154956
     12.64311      3.19183     12.62646         0.148298      0.041257      0.173997
      1.62767      4.75425     14.21530        -0.004166      0.067727      0.085501
      3.16428      6.34100     12.62687         0.456920     -0.170104      0.008706
      1.60167      7.89026     14.23830        -0.381682     -0.144941      0.032989
     15.80229      6.29727     12.66364         0.309404      0.187063     -0.187537
      6.28912      6.27919     15.79679         0.066671      0.064005      0.062679
      4.76590      4.77278     14.23417        -0.328948     -0.079162      0.146426
      6.37389      6.40927     12.70250         0.382295     -0.467476     -0.893293
      4.75831      7.88788     14.27511        -0.045466      0.435569      0.186080
      7.91493      4.77405     14.24942         0.214651     -0.041535      0.035547
      9.51147      6.27919     15.79183         0.187108      0.239666      0.195353
     11.08574      4.75929     14.23048        -0.051547      0.021815     -0.417176
      9.49806      6.35950     12.72831        -1.143681     -0.253499     -1.722360
      7.87751      7.90250     14.35993         0.300602      0.178252     -1.092718
     11.07234      7.90540     14.30155        -0.181248     -0.294150     -0.465417
     14.16935      4.74859     14.19072         0.146172     -0.053467     -0.177112
     12.65100      6.33001     12.61613        -0.607049      0.305663     -0.199403
     14.26534      7.85023     14.21435        -0.279026      0.057421      0.010785
      1.54638     11.03425     14.27206         0.221431     -0.056552     -0.107265
      3.15501      9.37710     12.63046        -0.295396      0.254684      0.307299
      6.28296      9.48369      0.00665         0.002648     -0.001987      0.217466
      4.78715     11.04769     14.28729        -0.154374     -0.024977     -0.095730
      6.31807      9.49708     12.66612         0.717369     -0.704862      0.395103
      7.89470     11.05422     14.28028        -0.390271     -0.292790     -0.147553
      9.38642      9.39620     12.66713         0.674240      0.805791     -0.288240
     11.04317     11.04472     14.22434         0.180501     -0.202320     -0.287819
     15.80632      9.47916     12.68856        -0.178106     -0.145558     -0.397225
     12.57703      9.46699     12.58166        -0.293906     -0.048972     -0.720835
     14.25888     11.11045     14.22919        -0.151762     -0.143855      0.033797
      3.15107     15.76827     12.70657         0.001500     -0.188722      0.088679
      1.56202     14.21875     14.24244         0.141018      0.105464     -0.004478
      3.16032     12.69206     12.61689         0.095513      0.014081     -0.353523
      0.02682     12.65150     12.65961        -0.218685     -0.003810      0.154679
      6.29756     12.64989      0.00381        -0.244772     -0.129002      0.000153
      6.26338     12.58437     12.61462         0.048659      0.576917      0.109149
      4.65740     14.22321     14.27472         0.266647     -0.020309     -0.121958
      9.50609     12.61501     15.78365         0.215493      0.119342     -0.593394
      7.95699     14.21212     14.26464         0.194604     -0.086876      0.009245
     11.07956     14.14105     14.19305        -0.120775      0.092414      0.253988
      9.43118     12.58636     12.65485         0.292107     -0.098704     -0.070003
     12.65759     12.60933      0.00696         0.068629      0.395018     -0.127169
     12.66846     15.80571     12.65737        -0.058683      0.105623     -0.059457
      0.00133     15.80660     12.66165         0.093871     -0.026729      0.259096
     14.19970     14.19717     14.17166        -0.214247      0.327409     -0.105529
     12.63548     12.59969     12.63060        -0.143653     -0.007750      0.084121
      1.60771      3.19568      2.40235        -0.037463     -0.082061      0.126042
      7.17260      0.00677      1.57670        -0.059286      0.206136     -0.218151
      7.49056      4.69971      3.24568        -0.209424      0.291003      0.422527
      7.43130      7.90874      3.19788         0.255728      0.028234      0.275186
     10.65346      8.06637      3.26787         0.014175     -0.479315     -0.084637
      4.51032      8.16527      3.31037         0.140311      0.034086     -0.063657
      8.36907     11.00871      3.37960        -0.369189     -0.076457     -0.376048
      9.49518     14.19486      3.82350         0.212243     -0.071835     -0.095337
      9.51034     13.33967      1.69269         0.094405      0.341008     -0.238688
     14.22683     12.60145      3.96368         0.101898      0.236379     -0.009131
      3.18645      1.61546      5.55922         0.034160      0.140453     -0.054646
      8.20104      3.43304      4.57158         0.229228     -0.432085     -0.170570
      4.80282      3.35057      7.51461        -0.246170      0.014700     -0.194383
      8.01018      3.25256      7.69645        -0.105691      0.256473      0.120931
      7.94767      0.01619      5.59020        -0.096050     -0.192651      0.133596
     10.32754      0.05748      4.68357         0.019727     -0.278851     -0.120564
      3.25658      7.49720      4.53437         0.652649      0.072522      0.826574
      6.25893      5.02732      6.49900        -0.151041     -0.731743     -0.315394
      4.39671      4.78451      6.48982        -0.816243     -0.032477      0.993660
      4.84223      6.44447      4.09854        -0.270101      1.030852     -0.231310
      4.85375      6.44438      6.01210         0.478114     -0.068401     -0.057591
      6.47026      4.18432      4.77601         0.468323     -0.226518      0.159101
      7.82996      6.34872      4.16188         0.314141     -0.214765     -0.402164
      7.23490      7.58349      8.55042        -4.850105     -1.154833     -2.007398
      6.36101      4.28210      7.94600         0.143376     -0.235161      0.090606
      8.22658      7.63596      7.04891         1.135514     -1.069013     -1.458871
      8.25000      6.75179      6.67302         2.875133     -0.822558     -2.642894
      8.08996      6.02377      8.69785         0.419984     -2.925849      1.042574
      7.52777      6.50707      6.30615        -3.914148     -3.235887     -2.173354
      8.23864      6.18322      7.95835         1.569785     -3.160983      1.664453
      6.52604      7.19487      7.12264        -2.481870     -0.697555     -1.742775
      9.56833      8.50447      7.60577         2.751085      3.392668      0.735589
      7.86768      9.98391      6.39728        -0.670555      1.084750     -1.038908
      8.63420      9.44588      7.36541         1.499593      2.891789     -1.766682
      8.19740      8.60445      6.19217         1.545750     -0.038014     -0.544780
      7.96477      4.27534      6.17559        -0.226740      0.070057      0.266913
      9.26485      4.78590      4.00968        -0.037240      0.034307      0.292126
      9.68994      4.93173      6.05142        -0.100364     -0.141760      0.118230
      6.02053      6.51373      8.46014        -4.599584     -1.994942      1.448550
     10.82948      6.25935      5.89132         1.048725     -0.629273     -0.614790
     11.00316      6.37573      4.07025         0.447968      0.664757     -0.021327
     11.74141      4.75806      6.64367        -0.180293      0.003936     -0.051777
      9.07366      7.75048      4.47352         0.616732      0.182398     -1.351663
      5.80127      7.32413      9.10270        -1.522762      0.420819      4.313503
      9.47809      8.10551      6.53680         2.521844     -0.730985     -1.628419
      8.43578      9.17251      8.03925         0.116158      0.638895      2.371804
      4.22608      6.58303      7.88051        -0.239528     -0.141022     -0.055480
      3.29094     11.15531      7.39431         0.195296     -0.508512      0.162429
      6.14607      7.99091      4.43435         0.269925     -0.161758     -0.939238
      4.15969      9.05293      4.71939        -0.302426      0.673285      0.098529
      6.53371      9.50456      9.25475        -6.893589      2.346653      2.849597
      7.24269      8.43732      9.61565        -0.055238      1.350875     -0.523702
      6.45146      6.21705      4.74959        -0.162094     -0.311769      1.260091
      9.18372      8.55866      6.02564         3.884598      0.435147     -2.512715
      4.25256      7.95925      6.49541        -0.276321     -0.361128     -0.150426
      6.44329     10.88585      6.26377        -0.337344      0.387389     -0.186109
      4.98197      9.89150      6.34686        -0.445187     -0.439830     -0.183262
      4.85713     11.63919      6.67256        -0.525077      0.446341     -0.292841
      6.59196     11.07321      4.27185        -0.065419     -0.062387     -0.691696
      6.11486      9.54184      4.98314        -0.234118     -0.243391     -0.274031
      7.71111      9.21689      6.13390        -3.323230      5.637270     -1.325109
      4.32837      9.33521      7.90004        -1.012425      0.134743      0.161004
      9.58142      7.76967      8.55751         2.800837      1.013193      2.596289
      7.91910      9.50953      4.28390        -0.385408     -0.269394     -0.565331
      6.26695     11.69898      8.00180         0.262606     -0.785491     -0.599204
     11.52532      8.09650      6.06643         0.345966     -0.620208      0.153917
      7.03289      9.33287      8.86458        -4.607580     -0.441113     -0.975653
      7.94608     11.48496      6.04906         0.120573      0.705891      0.523993
      9.46954      9.54090      5.05080         0.326357      0.066372     -0.958648
      9.16205     11.28150      4.72042         0.432488      0.799660      0.142379
     11.18413      9.20541      4.27558        -0.221013      0.008067      0.158965
      9.91825     10.71019      6.38585        -0.301818      1.141180     -0.054510
     10.94142      9.86395      6.33977        -0.051866     -0.143861     -0.032411
      7.85292      7.97162      8.65414         0.170175      1.460073     -1.194764
      6.60744      8.14624      9.72358        -7.669336     -4.156226      2.318389
      7.68348      9.49188      8.59576         4.571824      3.274140     -2.721631
      6.70792      6.42732      8.32581        -0.353196     -2.354626      3.762693
      9.32306     11.50890      7.93572         0.217306     -0.209291     -0.097147
     12.47039      7.90793      4.33103        -0.226551     -0.245397     -0.225510
     12.49690     11.07313      7.40330        -0.310517     -0.104094     -0.091248
     12.46412      8.18303      7.94376         0.606810     -0.319390     -0.139655
     15.79773     13.41181      7.89324         0.152000      0.050359      0.015209
      7.58483     12.36864      4.59284        -0.039962      0.473649     -0.352271
     11.02797     12.39663      7.23295         0.618736      0.007318      0.475516
      0.79184      1.55932      9.44165         0.015424      0.004235      0.056286
      7.79294      3.54208     11.44277         0.171214     -0.566450     -0.013854
     11.53879      3.40669      7.87469        -0.082371      0.359474      0.244866
     11.13085      0.89210      9.48382        -0.262879     -0.136069      0.178537
     12.66144      0.78248      7.90664        -0.022176      0.031289      0.289813
      3.34045      4.77325      8.43604        -0.044846      0.165818     -0.326280
      3.57923      7.60008     11.30005        -0.725674      0.058257     -0.438821
      6.11964      7.68190      8.30085        -3.303538     -0.657295     -0.750179
      6.21699      6.13728     10.98770        -0.544062      0.030114     -0.502968
      6.24665      4.94087      9.64486         0.072142     -0.376441      0.460604
      4.75125      4.17974      9.26829        -0.017145     -0.257669     -0.206877
      6.85434      4.76530     11.99731         0.302426      0.687075     -0.327988
      4.95901      6.31931      9.64754        -0.248922     -0.508296      0.685972
      6.67943      7.92813     11.62666        -0.799301      0.112852      0.313433
      9.04424      7.01792      8.77569         4.378071     -2.468834     -2.246841
      4.38741      7.84966      9.46183        -1.099954      0.457792     -0.027633
      7.66559      6.58675      9.61328         1.290829     -2.214447      3.464571
      5.73844      8.65486      6.08083         0.251333      0.287250      0.303331
      7.63697      6.86949      5.69462        -0.537554      0.486792     -4.007987
      7.89997      4.23117      9.48835         0.195291     -0.245828     -0.181608
      8.08517      8.17632      7.59007         5.132162      1.617796      0.193861
     10.48607      7.46590      7.19060         1.330232     -1.013086     -0.396156
     11.68260      6.22194      7.75416         0.059423      0.145180      1.163637
      9.50822      4.98501      9.71269         0.335313     -0.782875     -0.167043
      9.79042      6.23189     10.78064        -0.024163      0.051979      0.997039
     10.89389      5.80872      9.44750         0.452172      0.122651     -0.482546
     11.58282      6.62187     10.76560        -0.142188     -0.058014      1.053607
      9.50049      4.21002      7.96127        -0.020884      0.357328     -0.626014
      7.83558      6.43047     11.48905         0.338380     -0.199484      0.825825
      9.22861      4.66265     11.52326        -0.302550      0.106164      0.434156
      6.70910      7.78340      6.77601        -2.027908      1.443544     -3.842634
     12.43365      4.75249      8.38496         0.272545     -0.023236      0.412311
      6.20064      8.31721      8.10833        -2.160453      4.847168     -1.328296
      7.94797      8.01052      5.95405        -2.925248     -3.793800     -4.022295
      9.42653      9.44741      7.09052         2.405042      2.218569     -0.196304
      8.26458      8.27613      9.17047         3.085798      2.598634      5.042485
      8.17465      7.45687      8.08518         1.369240     -2.607200     -1.115205
      4.09657     11.06540      9.31652        -0.520370     -0.330892     -0.471983
      4.99899      9.41872      9.52277        -0.869628      0.050315      0.353027
      4.65789      9.28831     11.57285         0.200026     -0.820292      0.035253
      5.91193     10.92479      9.72707         0.654746      0.223029     -0.699358
      6.30538      9.98198     10.98044         0.286402     -0.181232     -0.440196
      7.29238      7.07359      9.16718        -2.437340     -1.784595      3.944200
      8.69889      7.08304      9.37113        -0.477028     -0.846949      6.092994
      9.35984      7.81922      7.74003         0.427964     -2.546090     -0.348818
      7.58110     11.64525      9.79910         1.403014     -0.966632      0.060564
      7.14918      8.97795      7.35842        -3.745462      5.553846     -0.721657
      7.38517      6.01196      7.30352         3.501871     -6.094536     -4.127523
      9.35674      6.44120      4.90114        -0.005997      0.052351     -0.118742
      8.91830      8.52570      9.20252         6.238424      2.888608      1.774473
      6.90036      6.34181      7.56350        -4.512541      0.395390     -2.189686
      8.67733      6.64392      7.25359         5.243481     -1.789158      0.364480
      7.95122     11.27798      7.81619         0.454750     -0.170996     -0.261938
     11.52420      7.96698      9.35805         0.006477     -0.604115      0.209685
      7.38019      8.35350      7.42724        -5.303898     -1.029217     -1.592206
      7.68929      8.50192     10.11578         4.181699      1.292996      6.611850
      8.07894      9.61136     11.35054        -0.119701     -0.343978      0.604959
     11.49787      9.30813      7.90896        -0.158505      0.393601     -0.045625
      9.52691      8.07315     11.34255        -0.165144      0.005365      0.529794
     10.26556      6.76861      7.00945         0.248564     -0.555127      0.086157
      8.21682      9.87734      8.97045         3.239636      3.360823      2.279200
      9.52059     10.59537      9.80369         0.022167      0.989607     -0.235077
      9.10229     10.87801     11.52482         0.453536      0.021733      0.277284
     10.79914      9.59047      9.67680         0.252337     -0.087034      0.200497
     11.62577     11.11157      9.25343         0.091716      0.096204     -0.366911
     10.90330      9.20972     11.57837        -0.018313      0.219601     -0.043453
     12.40233      7.92746     11.28954         0.113860      0.388081      0.330899
      1.58820     11.75848      9.48075         0.159790      0.098225      0.169188
      7.96601     12.56903      8.13905        -0.289343     -0.212551      0.033179
      8.02127     12.43264     11.40133        -0.223164     -0.211645      0.058743
      4.72157     12.40825      8.37792        -0.312549      0.409238      0.116351
      8.74962      0.01689     11.08189         0.019762     -0.074612      0.031385
     10.97146     13.22152      9.40118         0.069001     -0.019367      0.203669
      3.22297      1.61786     11.90148        -0.191599     -0.095846      0.070195
     11.05929     15.80171     15.00516         0.232595      0.023358     -0.047606
      4.75431      7.42947     12.42102         0.147221     -0.119991      0.028911
      8.14466      7.97307     12.49112         0.175472      0.081532      0.427487
     10.99792      7.42209     12.45141         0.385425      0.030352      0.255181
     15.78743      4.74188     15.03690         0.115067     -0.026774      0.024207
      3.19333     11.05558     13.40029        -0.191251     -0.236144     -0.005429
      7.23311     11.10254     12.45258         0.516814     -0.502978     -0.086233
     13.40706      9.49488     14.21380         0.099446     -0.065049     -0.383556
      6.30345     14.22863     13.44055         0.024479     -0.056572     -0.036093
     15.00165     14.19645     15.80407         0.086943      0.153295      0.170505
 -----------------------------------------------------------------------------------
    total drift:                                0.023172      0.031968     -0.004679


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -3297.08424477 eV

  energy  without entropy=    -3297.09857736  energy(sigma->0) =    -3297.08902230
 
 d Force = 0.1474916E+02[ 0.727E+01, 0.222E+02]  d Energy = 0.1311493E+02 0.163E+01
 d Force = 0.7332196E+02[ 0.590E+02, 0.877E+02]  d Ewald  = 0.7176125E+02 0.156E+01


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


    POTLOK:  cpu time    0.1676: real time    0.1676


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


           RANDOM_SEED =         416718102             4692                0
   IONSTEP:  cpu time    0.0010: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -3297.084245  see above
  kinetic energy EKIN   =        26.022447
  kin. lattice  EKIN_LAT=         0.000000  (temperature  516.20 K)
  nose potential ES     =         0.072299
  nose kinetic   EPS    =         0.028016
  ---------------------------------------------------
  total energy   ETOTAL =     -3270.961483 eV

  maximum distance moved by ions :      0.10E-01

    WAVPRE:  cpu time    1.6258: real time    1.6326
    FEWALD:  cpu time    0.0265: real time    0.0265

 real space projection operators:
  total allocation   :      97798.31 KBytes
  max/ min on nodes  :      12677.36      11769.80

    ORTHCH:  cpu time    1.7125: real time    1.7140
 Prediction of Wavefunctions ALPHA= 1.290 BETA= 0.000
     LOOP+:  cpu time  112.5959: real time  118.1725


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


    POTLOK:  cpu time    0.1641: real time    0.2461
    SETDIJ:  cpu time    0.0177: real time    0.0177
     EDDAV:  cpu time   12.1666: real time   12.3174
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.3465: real time    0.3465
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time   12.6983: real time   12.9310

 eigenvalue-minimisations  :  2064
 total energy-change (2. order) :-0.1208667E+02  (-0.5697142E+01)
 number of electron    1506.0000006 magnetization 
 augmentation part      160.1401425 magnetization 

 Broyden mixing:
  rms(total) = 0.34898E+00    rms(broyden)= 0.34808E+00
  rms(prec ) = 0.37960E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     10395.40341666
  Ewald energy   TEWEN  =    -67672.12649887
  -Hartree energ DENC   =     -1699.32268797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =    -10194.80566845
  PAW double counting   =     54940.12623838   -41979.60978580
  entropy T*S    EENTRO =         0.01344585
  eigenvalues    EBANDS =      5048.70305890
  atomic energy  EATOM  =     47852.44756564
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3309.17091566 eV

  energy without entropy =    -3309.18436151  energy(sigma->0) =    -3309.17539761


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




--------------------------------------- Iteration      3(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1508: real time    0.1833
    SETDIJ:  cpu time    0.0209: real time    0.0209
    EDDIAG:  cpu time    2.2732: real time    2.2788
  RMM-DIIS:  cpu time    3.6933: real time    3.6935
    ORTHCH:  cpu time    0.5236: real time    0.8050
       DOS:  cpu time    0.0005: real time    0.0010
    CHARGE:  cpu time    0.1517: real time    0.3027
    MIXING:  cpu time    0.0016: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    6.8157: real time    7.2905

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.9209978E+00  (-0.8881257E+00)
 number of electron    1506.0000006 magnetization 
 augmentation part      160.0721879 magnetization 

 Broyden mixing:
  rms(total) = 0.25122E+00    rms(broyden)= 0.25110E+00
  rms(prec ) = 0.29033E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4172
  1.4172

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     10395.40341666
  Ewald energy   TEWEN  =    -67672.12649887
  -Hartree energ DENC   =     -1697.43020163
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =    -10195.06907892
  PAW double counting   =     54939.18238017   -41978.71352535
  entropy T*S    EENTRO =         0.01505926
  eigenvalues    EBANDS =      5046.19896956
  atomic energy  EATOM  =     47852.44756564
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3310.09191347 eV

  energy without entropy =    -3310.10697273  energy(sigma->0) =    -3310.09693322


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




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


    POTLOK:  cpu time    0.0955: real time    0.2231
    SETDIJ:  cpu time    0.0155: real time    0.0411
    EDDIAG:  cpu time    1.1108: real time    1.5618
  RMM-DIIS:  cpu time    3.8101: real time    3.8352
    ORTHCH:  cpu time    0.7256: real time    0.7257
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.2935: real time    0.2935
    MIXING:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    6.0539: real time    6.6831

 eigenvalue-minimisations  :  2129
 total energy-change (2. order) :-0.1538570E-01  (-0.4925390E-01)
 number of electron    1506.0000006 magnetization 
 augmentation part      160.1266131 magnetization 

 Broyden mixing:
  rms(total) = 0.18220E+00    rms(broyden)= 0.18219E+00
  rms(prec ) = 0.33697E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2821
  1.9310  0.6331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     10395.40341666
  Ewald energy   TEWEN  =    -67672.12649887
  -Hartree energ DENC   =     -1693.75471632
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =    -10195.16177748
  PAW double counting   =     54932.45075304   -41971.94174431
  entropy T*S    EENTRO =         0.01398332
  eigenvalues    EBANDS =      5042.56171914
  atomic energy  EATOM  =     47852.44756564
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3310.10729917 eV

  energy without entropy =    -3310.12128249  energy(sigma->0) =    -3310.11196028


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




--------------------------------------- Iteration      3(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1611: real time    0.1773
    SETDIJ:  cpu time    0.0197: real time    0.0197
    EDDIAG:  cpu time    1.7741: real time    1.7742
  RMM-DIIS:  cpu time    3.8550: real time    3.8551
    ORTHCH:  cpu time    0.5811: real time    0.5811
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.1366: real time    0.1366
    MIXING:  cpu time    0.0018: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time    6.5301: real time    6.5464

 eigenvalue-minimisations  :  2090
 total energy-change (2. order) : 0.3800555E-01  (-0.2459980E-01)
 number of electron    1506.0000006 magnetization 
 augmentation part      160.0937698 magnetization 

 Broyden mixing:
  rms(total) = 0.88713E-01    rms(broyden)= 0.88710E-01
  rms(prec ) = 0.16418E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1977
  2.3685  0.9549  0.2697

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     10395.40341666
  Ewald energy   TEWEN  =    -67672.12649887
  -Hartree energ DENC   =     -1692.97652877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =    -10195.29210687
  PAW double counting   =     54931.93733562   -41971.42428702
  entropy T*S    EENTRO =         0.01400803
  eigenvalues    EBANDS =      5041.94780194
  atomic energy  EATOM  =     47852.44756564
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3310.06929363 eV

  energy without entropy =    -3310.08330166  energy(sigma->0) =    -3310.07396297


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




--------------------------------------- Iteration      3(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1585: real time    0.1640
    SETDIJ:  cpu time    0.0290: real time    0.0290
    EDDIAG:  cpu time    1.8339: real time    1.8342
  RMM-DIIS:  cpu time    3.7743: real time    3.7743
    ORTHCH:  cpu time    1.0860: real time    1.0860
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.2674: real time    0.2674
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    7.1524: real time    7.1582

 eigenvalue-minimisations  :  2010
 total energy-change (2. order) : 0.7141513E-02  (-0.5013713E-02)
 number of electron    1506.0000006 magnetization 
 augmentation part      160.1041068 magnetization 

 Broyden mixing:
  rms(total) = 0.36856E-01    rms(broyden)= 0.36855E-01
  rms(prec ) = 0.82404E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0832
  2.4250  0.9445  0.6999  0.2633

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     10395.40341666
  Ewald energy   TEWEN  =    -67672.12649887
  -Hartree energ DENC   =     -1692.56963222
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =    -10195.36246234
  PAW double counting   =     54932.53929489   -41972.01881839
  entropy T*S    EENTRO =         0.01394765
  eigenvalues    EBANDS =      5041.61103487
  atomic energy  EATOM  =     47852.44756564
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3310.06215212 eV

  energy without entropy =    -3310.07609977  energy(sigma->0) =    -3310.06680133


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




--------------------------------------- Iteration      3(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1566: real time    0.1940
    SETDIJ:  cpu time    0.0179: real time    0.0179
    EDDIAG:  cpu time    1.7799: real time    1.7834
  RMM-DIIS:  cpu time    3.5506: real time    3.5506
    ORTHCH:  cpu time    0.7078: real time    0.7078
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.1397: real time    0.1397
    MIXING:  cpu time    0.0019: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    6.3552: real time    6.3959

 eigenvalue-minimisations  :  2043
 total energy-change (2. order) : 0.2279365E-02  (-0.1732340E-02)
 number of electron    1506.0000006 magnetization 
 augmentation part      160.1092275 magnetization 

 Broyden mixing:
  rms(total) = 0.27060E-01    rms(broyden)= 0.27060E-01
  rms(prec ) = 0.73249E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9875
  2.4588  0.9492  0.9492  0.2593  0.3209

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     10395.40341666
  Ewald energy   TEWEN  =    -67672.12649887
  -Hartree energ DENC   =     -1692.64316125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =    -10195.37226499
  PAW double counting   =     54933.04996987   -41972.52391600
  entropy T*S    EENTRO =         0.01383062
  eigenvalues    EBANDS =      5041.69118556
  atomic energy  EATOM  =     47852.44756564
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3310.05987275 eV

  energy without entropy =    -3310.07370337  energy(sigma->0) =    -3310.06448296


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




--------------------------------------- Iteration      3(   7)  ---------------------------------------


    POTLOK:  cpu time    0.2052: real time    0.2137
    SETDIJ:  cpu time    0.0378: real time    0.0378
    EDDIAG:  cpu time    1.8947: real time    1.8994
  RMM-DIIS:  cpu time    3.1047: real time    3.1047
    ORTHCH:  cpu time    0.7610: real time    0.7609
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.2741: real time    0.2741
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    6.2814: real time    6.2945

 eigenvalue-minimisations  :  2039
 total energy-change (2. order) : 0.3183304E-02  (-0.6719251E-03)
 number of electron    1506.0000006 magnetization 
 augmentation part      160.1050133 magnetization 

 Broyden mixing:
  rms(total) = 0.13551E-01    rms(broyden)= 0.13551E-01
  rms(prec ) = 0.23822E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9771
  2.5188  1.1378  1.1378  0.5602  0.2655  0.2426

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     10395.40341666
  Ewald energy   TEWEN  =    -67672.12649887
  -Hartree energ DENC   =     -1692.81098875
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =    -10195.38284479
  PAW double counting   =     54933.93844029   -41973.41213085
  entropy T*S    EENTRO =         0.01448807
  eigenvalues    EBANDS =      5041.87186317
  atomic energy  EATOM  =     47852.44756564
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3310.05668945 eV

  energy without entropy =    -3310.07117751  energy(sigma->0) =    -3310.06151880


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




--------------------------------------- Iteration      3(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1543: real time    0.1810
    SETDIJ:  cpu time    0.0205: real time    0.0206
    EDDIAG:  cpu time    1.9961: real time    1.9993
  RMM-DIIS:  cpu time    3.8444: real time    3.8444
    ORTHCH:  cpu time    0.8307: real time    0.8307
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.2848: real time    0.2848
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    7.1346: real time    7.1645

 eigenvalue-minimisations  :  2022
 total energy-change (2. order) : 0.4046657E-03  (-0.1567861E-03)
 number of electron    1506.0000006 magnetization 
 augmentation part      160.1025484 magnetization 

 Broyden mixing:
  rms(total) = 0.66440E-02    rms(broyden)= 0.66438E-02
  rms(prec ) = 0.12741E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9776
  2.5513  1.4649  1.0250  0.8077  0.4922  0.2645  0.2379

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     10395.40341666
  Ewald energy   TEWEN  =    -67672.12649887
  -Hartree energ DENC   =     -1692.93412107
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =    -10195.38977469
  PAW double counting   =     54934.64254914   -41974.11549305
  entropy T*S    EENTRO =         0.01429616
  eigenvalues    EBANDS =      5042.00177529
  atomic energy  EATOM  =     47852.44756564
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3310.05628478 eV

  energy without entropy =    -3310.07058094  energy(sigma->0) =    -3310.06105017


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




--------------------------------------- Iteration      3(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1472: real time    0.1742
    SETDIJ:  cpu time    0.0158: real time    0.0158
    EDDIAG:  cpu time    1.5179: real time    1.5178
  RMM-DIIS:  cpu time    4.1748: real time    4.1750
    ORTHCH:  cpu time    0.6998: real time    0.6999
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.2773: real time    0.2773
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    6.8365: real time    6.8637

 eigenvalue-minimisations  :  2124
 total energy-change (2. order) : 0.2169021E-05  (-0.7012682E-04)
 number of electron    1506.0000006 magnetization 
 augmentation part      160.1019205 magnetization 

 Broyden mixing:
  rms(total) = 0.51554E-02    rms(broyden)= 0.51553E-02
  rms(prec ) = 0.14262E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9344
  2.5677  1.6157  0.9719  0.9719  0.5274  0.2374  0.2658  0.3177

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     10395.40341666
  Ewald energy   TEWEN  =    -67672.12649887
  -Hartree energ DENC   =     -1692.99140181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =    -10195.38789472
  PAW double counting   =     54934.77909625   -41974.25208260
  entropy T*S    EENTRO =         0.01396742
  eigenvalues    EBANDS =      5042.05754941
  atomic energy  EATOM  =     47852.44756564
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3310.05628261 eV

  energy without entropy =    -3310.07025004  energy(sigma->0) =    -3310.06093842


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




--------------------------------------- Iteration      3(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1389: real time    0.1710
    SETDIJ:  cpu time    0.0691: real time    0.0691
    EDDIAG:  cpu time    1.7035: real time    1.7035
  RMM-DIIS:  cpu time    3.8990: real time    3.8990
    ORTHCH:  cpu time    0.7110: real time    0.7110
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.3105: real time    0.3105
    MIXING:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    6.8359: real time    6.8680

 eigenvalue-minimisations  :  2095
 total energy-change (2. order) : 0.1155626E-03  (-0.2878095E-04)
 number of electron    1506.0000006 magnetization 
 augmentation part      160.1019392 magnetization 

 Broyden mixing:
  rms(total) = 0.25166E-02    rms(broyden)= 0.25165E-02
  rms(prec ) = 0.48367E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9178
  2.5865  1.7475  1.0473  1.0473  0.6046  0.4834  0.2659  0.2331  0.2445

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     10395.40341666
  Ewald energy   TEWEN  =    -67672.12649887
  -Hartree energ DENC   =     -1693.02585959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =    -10195.38511972
  PAW double counting   =     54934.80757654   -41974.28008270
  entropy T*S    EENTRO =         0.01423336
  eigenvalues    EBANDS =      5042.08860163
  atomic energy  EATOM  =     47852.44756564
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3310.05616705 eV

  energy without entropy =    -3310.07040041  energy(sigma->0) =    -3310.06091150


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




--------------------------------------- Iteration      3(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1800: real time    0.1956
    SETDIJ:  cpu time    0.0210: real time    0.0210
    EDDIAG:  cpu time    1.5851: real time    1.5853
  RMM-DIIS:  cpu time    3.4785: real time    3.4786
    ORTHCH:  cpu time    1.0120: real time    1.0120
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.2730: real time    0.2730
    MIXING:  cpu time    0.0037: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    6.5541: real time    6.5698

 eigenvalue-minimisations  :  2043
 total energy-change (2. order) : 0.1969036E-04  (-0.6227690E-05)
 number of electron    1506.0000006 magnetization 
 augmentation part      160.1022038 magnetization 

 Broyden mixing:
  rms(total) = 0.11944E-02    rms(broyden)= 0.11944E-02
  rms(prec ) = 0.19121E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9281
  2.6210  1.8356  1.1402  1.1402  0.7956  0.5581  0.4515  0.2650  0.2424  0.2310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     10395.40341666
  Ewald energy   TEWEN  =    -67672.12649887
  -Hartree energ DENC   =     -1693.03089876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =    -10195.38239784
  PAW double counting   =     54934.78254252   -41974.25488910
  entropy T*S    EENTRO =         0.01420611
  eigenvalues    EBANDS =      5042.09080627
  atomic energy  EATOM  =     47852.44756564
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3310.05614736 eV

  energy without entropy =    -3310.07035347  energy(sigma->0) =    -3310.06088273


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




--------------------------------------- Iteration      3(  12)  ---------------------------------------


    POTLOK:  cpu time    0.1706: real time    0.1934
    SETDIJ:  cpu time    0.0251: real time    0.0251
    EDDIAG:  cpu time    1.8612: real time    1.8615
  RMM-DIIS:  cpu time    4.0960: real time    4.0960
    ORTHCH:  cpu time    0.7625: real time    0.7625
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.2797: real time    0.2797
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    7.1989: real time    7.2219

 eigenvalue-minimisations  :  2150
 total energy-change (2. order) :-0.4774847E-06  (-0.2336105E-05)
 number of electron    1506.0000006 magnetization 
 augmentation part      160.1022873 magnetization 

 Broyden mixing:
  rms(total) = 0.82971E-03    rms(broyden)= 0.82969E-03
  rms(prec ) = 0.21861E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9060
  2.6415  1.8801  1.1956  1.1956  0.8767  0.5581  0.4799  0.4004  0.2651  0.2418
  0.2307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     10395.40341666
  Ewald energy   TEWEN  =    -67672.12649887
  -Hartree energ DENC   =     -1693.02357194
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =    -10195.38145949
  PAW double counting   =     54934.77757683   -41974.25005107
  entropy T*S    EENTRO =         0.01418675
  eigenvalues    EBANDS =      5042.08268764
  atomic energy  EATOM  =     47852.44756564
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3310.05614784 eV

  energy without entropy =    -3310.07033459  energy(sigma->0) =    -3310.06087675


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




--------------------------------------- Iteration      3(  13)  ---------------------------------------


    POTLOK:  cpu time    0.1661: real time    0.1921
    SETDIJ:  cpu time    0.0202: real time    0.0202
    EDDIAG:  cpu time    1.7795: real time    1.7798
  RMM-DIIS:  cpu time    2.4810: real time    2.4812
    ORTHCH:  cpu time    0.7880: real time    0.7879
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.3274: real time    0.3275
    MIXING:  cpu time    0.0044: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    5.5675: real time    5.5940

 eigenvalue-minimisations  :  1718
 total energy-change (2. order) : 0.2299326E-05  (-0.7896873E-06)
 number of electron    1506.0000006 magnetization 
 augmentation part      160.1023020 magnetization 

 Broyden mixing:
  rms(total) = 0.46997E-03    rms(broyden)= 0.46996E-03
  rms(prec ) = 0.98064E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8819
  2.6550  1.9150  1.3293  1.1012  0.9738  0.5857  0.5857  0.4494  0.2643  0.2302
  0.2420  0.2515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     10395.40341666
  Ewald energy   TEWEN  =    -67672.12649887
  -Hartree energ DENC   =     -1693.01869152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =    -10195.38108028
  PAW double counting   =     54934.77877000   -41974.25135234
  entropy T*S    EENTRO =         0.01418574
  eigenvalues    EBANDS =      5042.07753942
  atomic energy  EATOM  =     47852.44756564
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3310.05614554 eV

  energy without entropy =    -3310.07033128  energy(sigma->0) =    -3310.06087412


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




--------------------------------------- Iteration      3(  14)  ---------------------------------------


    POTLOK:  cpu time    0.1585: real time    0.1902
    SETDIJ:  cpu time    0.0453: real time    0.0453
    EDDIAG:  cpu time    1.8693: real time    1.8694
  RMM-DIIS:  cpu time    2.4735: real time    2.4753
    ORTHCH:  cpu time    0.6780: real time    0.6780
       DOS:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    5.2252: real time    5.2588

 eigenvalue-minimisations  :  1199
 total energy-change (2. order) : 0.6154369E-06  (-0.1741708E-06)
 number of electron    1506.0000006 magnetization 
 augmentation part      160.1023020 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     10395.40341666
  Ewald energy   TEWEN  =    -67672.12649887
  -Hartree energ DENC   =     -1693.01773115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =    -10195.38074255
  PAW double counting   =     54934.78020387   -41974.25286880
  entropy T*S    EENTRO =         0.01419209
  eigenvalues    EBANDS =      5042.07631818
  atomic energy  EATOM  =     47852.44756564
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3310.05614492 eV

  energy without entropy =    -3310.07033702  energy(sigma->0) =    -3310.06087562


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




 average (electrostatic) potential at core
  the test charge radii are     1.1823  0.5201
  (the norm of the test charge is              1.0000)
       1 -38.3652       2 -38.4359       3 -38.4001       4 -38.3486       5 -38.4937
       6 -38.4738       7 -38.3708       8 -38.3116       9 -38.4258      10 -38.4714
      11 -38.4786      12 -38.3401      13 -38.4149      14 -38.4203      15 -38.2741
      16 -38.3074      17 -38.4442      18 -38.3238      19 -38.3306      20 -38.4254
      21 -38.4757      22 -38.3628      23 -38.3810      24 -38.4509      25 -38.2940
      26 -38.2630      27 -38.2256      28 -38.2518      29 -38.2835      30 -38.2504
      31 -38.3130      32 -38.4085      33 -38.3461      34 -38.3332      35 -38.2369
      36 -38.4749      37 -38.3854      38 -38.3594      39 -38.2159      40 -38.2121
      41 -38.3517      42 -38.6185      43 -38.3155      44 -38.3432      45 -38.6267
      46 -38.3466      47 -38.3286      48 -38.3045      49 -38.5053      50 -38.4161
      51 -38.4021      52 -38.3589      53 -38.3151      54 -38.2782      55 -38.3585
      56 -38.3324      57 -38.4125      58 -38.3235      59 -38.3259      60 -38.5208
      61 -38.4801      62 -38.5623      63 -38.4461      64 -38.3111      65 -38.4593
      66 -38.3950      67 -38.4518      68 -38.5798      69 -38.4490      70 -38.4077
      71 -38.3867      72 -38.3717      73 -38.5232      74 -38.4378      75 -38.4247
      76 -38.3792      77 -38.5024      78 -38.4912      79 -38.4644      80 -38.3249
      81 -38.5011      82 -38.5010      83 -38.3112      84 -38.3168      85 -38.7737
      86 -38.9128      87 -38.3185      88 -38.3093      89 -38.4802      90 -38.3123
      91 -38.3621      92 -38.2547      93 -38.2807      94 -38.4098      95 -38.3747
      96 -38.9057      97 -38.8194      98 -38.3260      99 -38.3347     100 -38.4449
     101 -38.3588     102 -38.4684     103 -38.3135     104 -38.4531     105 -38.4295
     106 -38.4205     107 -38.3349     108 -38.4461     109 -38.3153     110 -38.5243
     111 -38.4813     112 -38.5458     113 -38.4464     114 -38.4277     115 -38.4590
     116 -38.3982     117 -38.4532     118 -38.5385     119 -38.4671     120 -38.4484
     121 -38.2936     122 -38.3310     123 -38.3014     124 -38.4574     125 -38.2271
     126 -38.4400     127 -38.3769     128 -38.5981     129 -38.4512     130 -38.3614
     131 -38.4769     132 -38.2815     133 -38.3571     134 -38.3698     135 -38.3415
     136 -38.8655     137 -38.9692     138 -38.3648     139 -38.3431     140 -38.4218
     141 -38.2980     142 -38.1724     143 -38.4158     144 -38.3511     145 -38.3723
     146 -38.8971     147 -38.7642     148 -38.1798     149 -38.4668     150 -38.3189
     151 -38.3535     152 -38.4958     153 -38.3535     154 -38.2601     155 -38.3468
     156 -38.4660     157 -38.0994     158 -38.5062     159 -38.7070     160 -38.5062
     161 -38.5482     162 -38.4943     163 -38.2873     164 -38.4441     165 -38.3689
     166 -38.3276     167 -38.4068     168 -38.4112     169 -38.3469     170 -38.4773
     171 -38.3054     172 -38.2899     173 -38.4797     174 -38.3552     175 -38.3874
     176 -38.4283     177 -38.4420     178 -38.3234     179 -38.3298     180 -38.3624
     181 -38.3201     182 -38.3379     183 -38.4001     184 -38.2894     185 -38.2903
     186 -38.2911     187 -38.2581     188 -38.2846     189 -38.2893     190 -38.3401
     191 -38.5621     192 -38.1758     193 -38.3646     194 -38.3765     195 -38.5770
     196 -38.4325     197 -38.3561     198 -38.5032     199 -38.3292     200 -38.3946
     201 -38.5241     202 -38.3584     203 -38.2925     204 -38.3635     205 -38.4128
     206 -38.5889     207 -38.3961     208 -38.4483     209 -38.2907     210 -38.4214
     211 -38.3202     212 -38.4091     213 -38.4827     214 -38.3726     215 -38.4799
     216 -38.4282     217 -38.4254     218 -38.4841     219 -38.3992     220 -38.3347
     221 -38.3493     222 -38.3714     223 -38.3555     224 -32.5678     225 -32.5428
     226 -31.3530     227 -31.4882     228 -31.2149     229 -31.1113     230 -31.2884
     231 -31.9945     232 -32.4803     233 -32.4165     234 -32.4140     235 -30.8935
     236 -31.0520     237 -31.2655     238 -32.4995     239 -32.3476     240 -31.3193
     241 -29.8127     242 -31.1729     243 -31.6308     244 -29.9630     245 -31.1940
     246 -30.5529     247 -35.7236     248 -30.2298     249 -36.0291     250 -35.5206
     251 -32.2128     252 -32.8295     253 -33.4520     254 -33.0400     255 -34.5922
     256 -31.7087     257 -33.9428     258 -34.8139     259 -30.2943     260 -31.1619
     261 -30.3272     262 -33.3705     263 -30.4742     264 -31.3737     265 -31.3520
     266 -30.1679     267 -31.8398     268 -32.2133     269 -34.5642     270 -29.9029
     271 -31.0233     272 -29.9789     273 -30.6136     274 -32.0690     275 -35.3185
     276 -30.4796     277 -31.8272     278 -29.8567     279 -29.8849     280 -30.2487
     281 -30.9000     282 -30.9935     283 -30.2376     284 -33.0735     285 -29.4615
     286 -33.3118     287 -30.1647     288 -30.5561     289 -29.9209     290 -34.7049
     291 -30.3646     292 -30.2649     293 -30.9389     294 -31.2089     295 -30.3700
     296 -30.7788     297 -37.4397     298 -31.5895     299 -35.2192     300 -34.8387
     301 -30.6125     302 -30.9275     303 -31.0864     304 -31.3134     305 -32.4992
     306 -31.0030     307 -31.0714     308 -32.6656     309 -30.8019     310 -31.1257
     311 -32.5188     312 -32.5432     313 -31.1247     314 -30.6218     315 -33.3661
     316 -30.2399     317 -29.9114     318 -31.1903     319 -31.0281     320 -30.1125
     321 -29.9778     322 -33.1852     323 -29.8319     324 -32.0825     325 -29.5656
     326 -31.1354     327 -29.8842     328 -36.6202     329 -32.1808     330 -30.3027
     331 -30.0369     332 -30.1131     333 -30.4444     334 -31.3909     335 -29.9286
     336 -29.7689     337 -31.1648     338 -32.3785     339 -31.0941     340 -32.0616
     341 -33.0405     342 -32.4923     343 -35.2222     344 -36.6684     345 -31.1514
     346 -29.8674     347 -31.2828     348 -30.9691     349 -30.7150     350 -34.2624
     351 -32.6600     352 -35.5034     353 -30.5450     354 -33.7350     355 -33.9193
     356 -30.2861     357 -31.6097     358 -34.9443     359 -34.6797     360 -30.7351
     361 -30.0658     362 -35.6530     363 -33.0370     364 -29.7474     365 -30.4410
     366 -29.5558     367 -31.7276     368 -31.8789     369 -29.7410     370 -30.5934
     371 -29.9799     372 -31.0961     373 -30.7716     374 -30.9181     375 -32.5019
     376 -31.7406     377 -31.0546     378 -31.1131     379 -32.6596     380 -32.0536
     381 -32.5839     382 -32.5101     383 -31.0501     384 -31.0258     385 -31.0557
     386 -32.5037     387 -32.5162     388 -31.3654     389 -32.6027     390 -32.4348
     391 -32.5216
 
 
 
 E-fermi :   7.5812     XC(G=0): -12.8766     alpha+bet :-14.2834


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -16.6720      2.00000
      2     -11.9472      2.00000
      3     -11.3683      2.00000
      4     -10.0010      2.00000
      5      -7.7995      2.00000
      6      -7.3270      2.00000
      7      -6.5084      2.00000
      8      -5.8670      2.00000
      9      -4.6493      2.00000
     10      -4.4783      2.00000
     11      -3.9701      2.00000
     12      -3.7622      2.00000
     13      -3.6107      2.00000
     14      -3.5739      2.00000
     15      -3.2734      2.00000
     16      -3.2143      2.00000
     17      -3.0927      2.00000
     18      -3.0376      2.00000
     19      -2.9301      2.00000
     20      -2.8832      2.00000
     21      -2.8526      2.00000
     22      -2.8380      2.00000
     23      -2.7492      2.00000
     24      -2.6238      2.00000
     25      -2.5964      2.00000
     26      -2.5606      2.00000
     27      -2.5490      2.00000
     28      -2.4447      2.00000
     29      -2.4394      2.00000
     30      -2.4054      2.00000
     31      -2.3386      2.00000
     32      -2.2961      2.00000
     33      -2.2694      2.00000
     34      -2.1924      2.00000
     35      -2.1583      2.00000
     36      -2.1279      2.00000
     37      -2.0820      2.00000
     38      -2.0595      2.00000
     39      -2.0117      2.00000
     40      -1.9689      2.00000
     41      -1.9431      2.00000
     42      -1.8662      2.00000
     43      -1.8264      2.00000
     44      -1.7822      2.00000
     45      -1.7179      2.00000
     46      -1.7043      2.00000
     47      -1.6895      2.00000
     48      -1.6242      2.00000
     49      -1.5777      2.00000
     50      -1.5042      2.00000
     51      -1.4142      2.00000
     52      -1.4061      2.00000
     53      -1.3946      2.00000
     54      -1.2744      2.00000
     55      -1.1614      2.00000
     56      -1.1394      2.00000
     57      -1.1159      2.00000
     58      -1.0600      2.00000
     59      -0.9682      2.00000
     60      -0.8724      2.00000
     61      -0.8475      2.00000
     62      -0.7623      2.00000
     63      -0.6941      2.00000
     64      -0.6565      2.00000
     65      -0.5424      2.00000
     66      -0.5150      2.00000
     67      -0.4540      2.00000
     68      -0.4106      2.00000
     69      -0.3603      2.00000
     70      -0.3195      2.00000
     71      -0.2810      2.00000
     72      -0.2519      2.00000
     73      -0.2284      2.00000
     74      -0.1881      2.00000
     75      -0.1544      2.00000
     76      -0.1231      2.00000
     77      -0.0679      2.00000
     78      -0.0369      2.00000
     79      -0.0076      2.00000
     80       0.0159      2.00000
     81       0.0393      2.00000
     82       0.1213      2.00000
     83       0.1264      2.00000
     84       0.1700      2.00000
     85       0.2160      2.00000
     86       0.2274      2.00000
     87       0.2612      2.00000
     88       0.2860      2.00000
     89       0.3219      2.00000
     90       0.3677      2.00000
     91       0.3844      2.00000
     92       0.3977      2.00000
     93       0.4176      2.00000
     94       0.4549      2.00000
     95       0.4940      2.00000
     96       0.4993      2.00000
     97       0.5480      2.00000
     98       0.5563      2.00000
     99       0.6115      2.00000
    100       0.6390      2.00000
    101       0.6553      2.00000
    102       0.6810      2.00000
    103       0.7345      2.00000
    104       0.7868      2.00000
    105       0.7958      2.00000
    106       0.8434      2.00000
    107       0.8919      2.00000
    108       0.9026      2.00000
    109       0.9375      2.00000
    110       0.9541      2.00000
    111       0.9732      2.00000
    112       0.9945      2.00000
    113       1.0249      2.00000
    114       1.0466      2.00000
    115       1.0952      2.00000
    116       1.1028      2.00000
    117       1.1341      2.00000
    118       1.1435      2.00000
    119       1.1675      2.00000
    120       1.1811      2.00000
    121       1.1983      2.00000
    122       1.2005      2.00000
    123       1.2347      2.00000
    124       1.2375      2.00000
    125       1.2638      2.00000
    126       1.2716      2.00000
    127       1.2852      2.00000
    128       1.3071      2.00000
    129       1.3151      2.00000
    130       1.3313      2.00000
    131       1.3398      2.00000
    132       1.3566      2.00000
    133       1.3718      2.00000
    134       1.3894      2.00000
    135       1.3973      2.00000
    136       1.4076      2.00000
    137       1.4227      2.00000
    138       1.4281      2.00000
    139       1.4436      2.00000
    140       1.4727      2.00000
    141       1.4927      2.00000
    142       1.5043      2.00000
    143       1.5210      2.00000
    144       1.5322      2.00000
    145       1.5473      2.00000
    146       1.5519      2.00000
    147       1.5742      2.00000
    148       1.5847      2.00000
    149       1.6002      2.00000
    150       1.6193      2.00000
    151       1.6353      2.00000
    152       1.6399      2.00000
    153       1.6657      2.00000
    154       1.6768      2.00000
    155       1.6897      2.00000
    156       1.7018      2.00000
    157       1.7040      2.00000
    158       1.7211      2.00000
    159       1.7353      2.00000
    160       1.7540      2.00000
    161       1.7603      2.00000
    162       1.7644      2.00000
    163       1.7811      2.00000
    164       1.7963      2.00000
    165       1.8193      2.00000
    166       1.8241      2.00000
    167       1.8289      2.00000
    168       1.8405      2.00000
    169       1.8582      2.00000
    170       1.8626      2.00000
    171       1.8768      2.00000
    172       1.8911      2.00000
    173       1.8981      2.00000
    174       1.9178      2.00000
    175       1.9348      2.00000
    176       1.9415      2.00000
    177       1.9529      2.00000
    178       1.9560      2.00000
    179       1.9589      2.00000
    180       1.9679      2.00000
    181       1.9794      2.00000
    182       1.9918      2.00000
    183       2.0020      2.00000
    184       2.0120      2.00000
    185       2.0205      2.00000
    186       2.0336      2.00000
    187       2.0476      2.00000
    188       2.0489      2.00000
    189       2.0593      2.00000
    190       2.0755      2.00000
    191       2.0780      2.00000
    192       2.1009      2.00000
    193       2.1116      2.00000
    194       2.1204      2.00000
    195       2.1296      2.00000
    196       2.1331      2.00000
    197       2.1446      2.00000
    198       2.1522      2.00000
    199       2.1645      2.00000
    200       2.1733      2.00000
    201       2.1789      2.00000
    202       2.1879      2.00000
    203       2.1934      2.00000
    204       2.2048      2.00000
    205       2.2104      2.00000
    206       2.2188      2.00000
    207       2.2235      2.00000
    208       2.2405      2.00000
    209       2.2472      2.00000
    210       2.2536      2.00000
    211       2.2649      2.00000
    212       2.2778      2.00000
    213       2.2844      2.00000
    214       2.2879      2.00000
    215       2.2930      2.00000
    216       2.3066      2.00000
    217       2.3140      2.00000
    218       2.3312      2.00000
    219       2.3375      2.00000
    220       2.3459      2.00000
    221       2.3489      2.00000
    222       2.3579      2.00000
    223       2.3689      2.00000
    224       2.3795      2.00000
    225       2.3926      2.00000
    226       2.3973      2.00000
    227       2.4000      2.00000
    228       2.4091      2.00000
    229       2.4206      2.00000
    230       2.4354      2.00000
    231       2.4556      2.00000
    232       2.4673      2.00000
    233       2.4734      2.00000
    234       2.4774      2.00000
    235       2.5020      2.00000
    236       2.5088      2.00000
    237       2.5179      2.00000
    238       2.5258      2.00000
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    853       8.6287     -0.00000
    854       8.6329     -0.00000
    855       8.6459     -0.00000
    856       8.6508     -0.00000
    857       8.6602     -0.00000
    858       8.6720     -0.00000
    859       8.6779     -0.00000
    860       8.6808     -0.00000
    861       8.6927     -0.00000
    862       8.7001     -0.00000
    863       8.7044     -0.00000
    864       8.7128     -0.00000
    865       8.7230     -0.00000
    866       8.7355     -0.00000
    867       8.7470     -0.00000
    868       8.7556     -0.00000
    869       8.7653     -0.00000
    870       8.7710     -0.00000
    871       8.7743     -0.00000
    872       8.7818     -0.00000
    873       8.7989     -0.00000
    874       8.8055     -0.00000
    875       8.8150     -0.00000
    876       8.8302     -0.00000
    877       8.8343     -0.00000
    878       8.8461     -0.00000
    879       8.8503     -0.00000
    880       8.8660     -0.00000
    881       8.8720     -0.00000
    882       8.8878     -0.00000
    883       8.9057     -0.00000
    884       8.9147     -0.00000
    885       8.9287     -0.00000
    886       8.9314     -0.00000
    887       8.9457     -0.00000
    888       8.9477     -0.00000
    889       8.9679     -0.00000
    890       8.9841     -0.00000
    891       8.9874     -0.00000
    892       9.0121     -0.00000
    893       9.0217     -0.00000
    894       9.0358     -0.00000
    895       9.0514     -0.00000
    896       9.0664     -0.00000
    897       9.0725     -0.00000
    898       9.0799     -0.00000
    899       9.0970     -0.00000
    900       9.1082     -0.00000
    901       9.1140     -0.00000
    902       9.1310     -0.00000
    903       9.1358     -0.00000
    904       9.1415     -0.00000
    905       9.1478     -0.00000
    906       9.1618     -0.00000
    907       9.1654     -0.00000
    908       9.1763     -0.00000
    909       9.1893     -0.00000
    910       9.1950     -0.00000
    911       9.2017     -0.00000
    912       9.2140     -0.00000
    913       9.2170     -0.00000
    914       9.2262     -0.00000
    915       9.2379     -0.00000
    916       9.2473     -0.00000
    917       9.2600     -0.00000
    918       9.2603     -0.00000
    919       9.2715     -0.00000
    920       9.2775     -0.00000
    921       9.2853     -0.00000
    922       9.2886     -0.00000
    923       9.2983     -0.00000
    924       9.3028     -0.00000
    925       9.3167     -0.00000
    926       9.3205     -0.00000
    927       9.3293     -0.00000
    928       9.3399     -0.00000
    929       9.3499     -0.00000
    930       9.3534     -0.00000
    931       9.3678     -0.00000
    932       9.3729     -0.00000
    933       9.3797     -0.00000
    934       9.3869     -0.00000
    935       9.3895     -0.00000
    936       9.4020     -0.00000
    937       9.4114     -0.00000
    938       9.4156     -0.00000
    939       9.4198     -0.00000
    940       9.4299     -0.00000
    941       9.4360     -0.00000
    942       9.4429     -0.00000
    943       9.4524     -0.00000
    944       9.4592     -0.00000
    945       9.4663     -0.00000
    946       9.4747     -0.00000
    947       9.4792     -0.00000
    948       9.4844     -0.00000
    949       9.4964     -0.00000
    950       9.5059     -0.00000
    951       9.5089     -0.00000
    952       9.5151     -0.00000
    953       9.5192     -0.00000
    954       9.5240     -0.00000
    955       9.5477     -0.00000
    956       9.5641     -0.00000
    957       9.5676     -0.00000
    958       9.5814     -0.00000
    959       9.5871     -0.00000
    960       9.5997     -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
 -6.951   0.001   0.001  -0.003  -0.000   0.117   0.000   0.000
  0.001  -6.957  -0.001   0.000   0.006   0.000   0.117  -0.000
  0.001  -0.001  -6.969  -0.000  -0.007   0.000  -0.000   0.117
 -0.003   0.000  -0.000  -6.944  -0.000  -0.000   0.000  -0.000
 -0.000   0.006  -0.007  -0.000  -6.976  -0.000   0.001  -0.001
  0.117   0.000   0.000  -0.000  -0.000   0.082   0.000   0.000
  0.000   0.117  -0.000   0.000   0.001   0.000   0.082  -0.000
  0.000  -0.000   0.117  -0.000  -0.001   0.000  -0.000   0.082
 -0.000   0.000  -0.000   0.118  -0.000  -0.000  -0.000  -0.000
 -0.000   0.001  -0.001  -0.000   0.116  -0.000   0.000  -0.000
 -0.000   0.007  -0.002  -0.000  -0.008   0.000   0.000  -0.000
  0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000   0.000
  0.002   0.011  -0.011   0.001  -0.023   0.000  -0.000  -0.000
  0.001   0.014   0.005   0.002  -0.004  -0.000   0.000   0.000
  0.010   0.001  -0.001   0.003   0.001   0.000  -0.000  -0.000
 -0.001  -0.005   0.006  -0.000   0.011   0.000   0.000   0.000
 -0.000  -0.007  -0.003  -0.001   0.002   0.000  -0.000  -0.000
 -0.006  -0.000   0.000  -0.002  -0.000  -0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.092   0.010   0.005  -0.002  -0.002  -0.724  -0.003  -0.005   0.002  -0.000  -0.014   0.001   0.002  -0.002  -0.014   0.001
  0.010   1.059   0.005  -0.000   0.011  -0.003  -0.762   0.010   0.006   0.035  -0.044   0.008  -0.028  -0.019  -0.002   0.007
  0.005   0.005   0.685  -0.008  -0.000  -0.005   0.009  -0.609   0.000  -0.018   0.007  -0.000   0.004   0.004  -0.001  -0.004
 -0.002  -0.000  -0.008   1.076  -0.005   0.001   0.006   0.000  -0.714  -0.002   0.008  -0.002  -0.001   0.003  -0.016   0.001
 -0.002   0.011  -0.000  -0.005   0.668  -0.000   0.042  -0.018  -0.002  -0.638   0.018  -0.002   0.016   0.000   0.004  -0.008
 -0.724  -0.003  -0.005   0.001  -0.000   0.607  -0.001   0.008   0.005   0.002   0.011  -0.002  -0.002   0.001  -0.004  -0.001
 -0.003  -0.762   0.009   0.006   0.042  -0.001   0.768  -0.047  -0.004  -0.160  -0.046   0.041  -0.064  -0.037   0.001   0.002
 -0.005   0.010  -0.609   0.000  -0.018   0.008  -0.047   0.631   0.001   0.056   0.013  -0.013   0.021   0.011   0.004   0.002
  0.002   0.006   0.000  -0.714  -0.002   0.005  -0.004   0.001   0.591   0.003  -0.007   0.000   0.000   0.003   0.005  -0.000
 -0.000   0.035  -0.018  -0.002  -0.638   0.002  -0.160   0.056   0.003   0.772   0.054  -0.043   0.061   0.034  -0.002   0.001
 -0.014  -0.044   0.007   0.008   0.018   0.011  -0.046   0.013  -0.007   0.054   1.417  -0.324  -0.035  -0.017   0.006   0.005
  0.001   0.008  -0.000  -0.002  -0.002  -0.002   0.041  -0.013   0.000  -0.043  -0.324   0.101  -0.030  -0.014   0.000   0.002
  0.002  -0.028   0.004  -0.001   0.016  -0.002  -0.064   0.021   0.000   0.061  -0.035  -0.030   0.294   0.006  -0.003  -0.021
 -0.002  -0.019   0.004   0.003   0.000   0.001  -0.037   0.011   0.003   0.034  -0.017  -0.014   0.006   0.305   0.004  -0.001
 -0.014  -0.002  -0.001  -0.016   0.004  -0.004   0.001   0.004   0.005  -0.002   0.006   0.000  -0.003   0.004   0.296  -0.000
  0.001   0.007  -0.004   0.001  -0.008  -0.001   0.002   0.002  -0.000   0.001   0.005   0.002  -0.021  -0.001  -0.000   0.002
  0.000   0.008   0.002   0.001  -0.001  -0.000  -0.002  -0.003  -0.001  -0.002   0.002   0.001  -0.001  -0.020  -0.000   0.000
  0.006   0.000   0.000   0.003  -0.000  -0.003  -0.000  -0.000  -0.001   0.000   0.000  -0.000   0.000  -0.000  -0.019   0.000


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


    CHARGE:  cpu time    0.2967: real time    0.2976
    FORLOC:  cpu time    0.0905: real time    0.0906
    FORNL :  cpu time    2.0969: real time    2.0969
    STRESS:  cpu time    5.2286: real time    5.8713
    FORCOR:  cpu time    0.2009: real time    0.2010
    FORHAR:  cpu time    0.1034: real time    0.1035
    MIXING:  cpu time    0.0039: real time    0.0039
    OFIELD:  cpu time    0.0001: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z 10395.40342 10395.40342 10395.40342
  Ewald  -22505.06769-22509.96339-22658.16636    58.19980   -57.81124  -160.80127
  Hartree   596.78956   552.13972   544.10645    44.67322   -16.41487   -68.52514
  E(xc)   -6593.88472 -6595.18445 -6594.62106     1.32315     0.71914     0.55277
  Local    1163.53159  1231.14346  1349.03343   -97.68964    65.34899   212.33842
  n-local -3049.49729 -3045.77326 -3048.02424    -5.49344    -2.41768    -7.03629
  augment  1205.68922  1205.36940  1205.41730     0.64623    -0.15377     0.61908
  Kinetic 19175.98569 19138.70132 19203.14843    -7.37561     6.62264     8.95564
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     388.94977   371.83621   396.29737    -5.71629    -4.10679   -13.89680
  in kB     157.68456   150.74653   160.66336    -2.31745    -1.66494    -5.63392
  external pressure =      156.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      9.20 kB
  total pressure  =    165.56 kB
  Total+kin.   167.993     159.083     169.604      -1.483      -3.197      -5.498

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     3951.98
      direct lattice vectors                 reciprocal lattice vectors
    15.810234548  0.000000000  0.000000000     0.063250169  0.000000000  0.000000000
     0.000000000 15.810234548  0.000000000     0.000000000  0.063250169  0.000000000
     0.000000000  0.000000000 15.810234548     0.000000000  0.000000000  0.063250169

  length of vectors
    15.810234548 15.810234548 15.810234548     0.063250169  0.063250169  0.063250169


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.399E+01 0.257E+01 -.130E+01   0.392E+01 -.443E+01 0.439E+00   -.285E+00 0.157E+01 0.652E+00   0.140E-03 -.627E-03 -.721E-04
   -.118E+02 -.611E+01 -.157E+02   0.136E+02 0.630E+01 0.163E+02   -.162E+01 -.110E+00 -.348E+00   0.935E-03 -.124E-02 0.148E-05
   -.350E+01 -.497E+01 0.389E+01   0.364E+01 0.473E+01 -.420E+01   -.391E+00 -.494E-01 0.281E+00   0.241E-03 -.135E-02 0.448E-03
   -.379E+01 -.278E+01 -.768E+01   0.352E+01 0.284E+01 0.764E+01   0.405E+00 -.387E+00 0.938E-01   -.309E-04 0.921E-04 0.873E-03
   -.492E+01 -.149E+02 -.265E+02   0.349E+01 0.135E+02 0.251E+02   0.772E+00 0.131E+01 0.159E+01   0.712E-03 -.500E-03 0.989E-03
   0.238E+01 -.116E+01 -.120E+02   -.370E+01 0.116E+01 0.133E+02   0.825E+00 0.403E+00 -.139E+01   0.288E-03 0.152E-02 0.516E-03
   0.185E+01 -.107E+02 -.392E+01   -.113E+01 0.122E+02 0.373E+01   -.781E+00 -.175E+01 0.295E+00   0.188E-03 0.544E-03 0.185E-02
   0.234E+01 -.379E+01 -.227E+00   -.223E+01 0.401E+01 0.594E+00   -.135E+00 -.429E+00 -.484E+00   -.455E-04 0.909E-04 0.183E-02
   0.894E+01 -.234E+02 -.266E+02   -.762E+01 0.222E+02 0.253E+02   -.123E+01 0.135E+01 0.162E+01   -.192E-03 -.439E-03 0.115E-02
   0.527E+01 0.165E+01 -.288E+01   -.531E+01 0.253E-01 0.600E+00   0.290E+00 -.166E+01 0.233E+01   0.235E-03 0.133E-02 0.893E-03
   0.973E+01 0.369E+00 -.166E+01   -.112E+02 -.172E+00 0.219E+01   0.110E+01 -.210E+00 -.217E+00   0.308E-03 0.119E-02 0.220E-02
   0.391E+01 -.540E+01 0.717E+01   -.384E+01 0.539E+01 -.711E+01   -.385E-01 -.240E+00 0.240E+00   -.200E-03 -.234E-03 0.176E-02
   -.217E+00 0.149E+01 0.131E+01   0.947E-01 -.307E+01 -.908E+00   0.211E+00 0.141E+01 -.636E+00   0.735E-04 -.142E-02 0.734E-03
   0.177E+01 -.962E+01 -.995E+01   -.328E+01 0.954E+01 0.107E+02   0.191E+01 0.596E-01 -.670E+00   -.358E-03 -.109E-02 -.455E-03
   0.214E+01 -.287E+01 0.510E+00   -.230E+01 0.287E+01 -.589E+00   0.159E+00 0.120E+00 -.297E+00   -.297E-03 -.517E-03 0.513E-03
   0.101E+02 -.135E+02 -.984E+01   -.101E+02 0.134E+02 0.965E+01   -.139E+00 0.111E+00 0.477E+00   -.113E-02 -.916E-03 0.252E-03
   -.123E+01 0.116E+01 0.216E+01   0.244E+01 -.105E+01 -.147E+01   -.140E+01 -.429E+00 -.880E+00   0.760E-03 0.542E-03 0.187E-02
   0.775E+01 0.261E+01 -.570E+01   -.726E+01 -.251E+01 0.527E+01   -.456E+00 -.393E+00 0.205E+00   -.536E-03 0.654E-03 -.259E-03
   0.281E+01 -.440E+01 0.325E+01   -.267E+01 0.428E+01 -.310E+01   0.166E-02 -.258E+00 -.705E-01   -.169E-04 -.796E-03 0.155E-02
   -.516E+01 -.117E+02 -.303E+01   0.530E+01 0.136E+02 0.248E+01   -.226E-01 -.143E+01 0.524E+00   0.167E-03 -.199E-02 0.258E-03
   -.150E+02 -.732E+01 -.189E+02   0.132E+02 0.590E+01 0.175E+02   0.117E+01 0.108E+01 0.660E+00   0.943E-03 -.148E-02 0.625E-03
   -.365E+01 0.258E+00 0.519E+01   0.336E+01 -.463E+00 -.527E+01   -.184E+00 -.111E+00 -.930E-01   0.624E-03 -.134E-02 -.224E-03
   0.118E+01 -.128E+01 -.105E+02   -.123E+01 0.105E+01 0.104E+02   0.159E+00 0.348E-02 0.222E+00   -.747E-03 -.103E-02 0.701E-03
   -.234E+01 -.572E+01 0.487E+00   0.244E+01 0.724E+01 0.281E+00   0.273E+00 -.186E+01 -.952E+00   -.330E-03 -.117E-02 -.742E-05
   -.528E+01 -.709E+01 -.135E+02   0.536E+01 0.713E+01 0.133E+02   -.174E+00 -.980E-01 0.685E-01   0.102E-02 -.163E-02 0.790E-03
   -.593E+01 -.145E+02 -.472E+02   0.587E+01 0.141E+02 0.456E+02   -.256E+00 0.239E+00 0.846E+00   0.122E-02 -.177E-02 0.107E-02
   -.418E+01 -.104E+02 -.138E+02   0.454E+01 0.108E+02 0.126E+02   -.249E+00 0.570E-01 0.208E+00   0.137E-03 -.107E-02 0.165E-02
   0.703E+01 -.147E+02 -.184E+02   -.709E+01 0.149E+02 0.183E+02   0.417E-01 0.322E+00 0.423E+00   -.635E-03 -.128E-02 0.158E-02
   0.948E+01 -.140E+02 -.426E+02   -.102E+02 0.140E+02 0.410E+02   0.230E+00 -.598E-02 0.177E+01   -.203E-03 -.136E-02 0.166E-02
   0.793E+01 0.341E+01 -.233E+02   -.769E+01 -.364E+01 0.225E+02   -.567E+00 0.153E+00 0.104E+01   -.408E-03 -.616E-03 0.140E-02
   0.380E+01 -.647E+01 -.415E+01   -.398E+01 0.666E+01 0.449E+01   0.508E+00 -.194E-01 -.513E+00   -.752E-03 -.162E-02 0.648E-03
   0.244E+02 -.142E+02 -.219E+02   -.231E+02 0.131E+02 0.207E+02   -.156E+01 0.121E+01 0.863E+00   -.119E-02 -.895E-03 0.123E-02
   0.724E+01 -.309E+01 0.195E+01   -.744E+01 0.295E+01 -.171E+01   0.262E-01 0.154E+00 -.337E+00   -.405E-03 -.953E-03 0.624E-03
   -.704E+01 0.271E+01 -.787E+01   0.693E+01 -.268E+01 0.773E+01   0.378E-01 -.107E+00 -.274E+00   -.145E-03 -.258E-03 0.234E-03
   -.104E+02 0.462E+01 -.738E+01   0.105E+02 -.469E+01 0.740E+01   0.101E+00 0.775E-01 -.332E-01   -.582E-03 0.152E-02 -.283E-04
   -.245E+02 0.299E+01 -.281E+02   0.233E+02 -.159E+01 0.272E+02   0.178E+01 -.123E+01 0.157E+01   0.292E-03 0.210E-03 0.560E-03
   -.662E+01 0.773E+00 0.380E+01   0.642E+01 -.549E+00 -.369E+01   0.297E-01 0.406E+00 -.334E+00   -.331E-04 0.377E-03 -.258E-03
   0.748E+00 0.653E+01 -.118E+02   -.627E+00 -.654E+01 0.118E+02   -.142E+00 -.315E+00 0.344E+00   -.108E-02 0.610E-03 0.565E-03
   -.142E+02 -.316E+01 -.218E+02   0.148E+02 0.303E+01 0.210E+02   0.249E+00 0.510E+00 0.785E+00   0.868E-03 -.105E-02 0.463E-03
   -.440E+01 -.633E+01 -.215E+02   0.499E+01 0.639E+01 0.206E+02   -.483E+00 0.102E+01 0.732E+00   0.479E-03 -.135E-02 0.141E-02
   -.131E+02 0.104E+02 -.220E+02   0.132E+02 -.104E+02 0.222E+02   0.547E+00 -.371E+00 0.672E+00   -.888E-05 0.973E-03 0.443E-03
   -.349E+01 0.456E+01 -.537E+02   0.338E+01 -.389E+01 0.524E+02   -.305E+00 0.335E+00 0.221E+01   0.866E-03 -.579E-03 0.845E-03
   0.656E+01 0.124E+02 -.227E+02   -.710E+01 -.130E+02 0.222E+02   0.558E+00 -.256E-01 0.104E+01   0.552E-03 0.334E-03 0.116E-02
   0.968E+01 0.105E+02 -.133E+02   -.952E+01 -.110E+02 0.132E+02   -.483E+00 0.681E-01 0.279E+00   0.471E-03 0.533E-03 0.155E-02
   0.119E+02 0.182E+02 -.470E+02   -.125E+02 -.184E+02 0.453E+02   0.551E+00 0.373E-01 0.272E+01   0.633E-03 -.502E-03 0.145E-02
   0.137E+01 0.427E+01 0.405E+01   -.113E+01 -.401E+01 -.397E+01   0.238E+00 -.143E+00 0.108E+00   0.258E-03 -.387E-03 0.647E-03
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   -.133E+01 -.824E-01 -.329E+00   0.142E+01 -.157E+00 0.570E+00   -.987E-01 0.697E-01 -.104E+00   -.197E-03 0.165E-03 -.981E-04
   0.472E+01 0.105E+02 0.184E+01   -.512E+01 -.109E+02 -.133E+01   0.184E+00 0.269E+00 -.293E+00   0.179E-05 -.272E-03 -.243E-03
   -.153E+01 -.154E+01 0.845E+00   0.127E+01 0.126E+01 -.641E+00   -.123E-01 0.805E-01 -.107E+00   0.774E-04 0.835E-04 0.166E-03
   -.773E+00 0.398E+00 0.149E+01   0.148E+01 -.390E+00 -.183E+01   -.199E+00 0.247E-01 0.151E+00   0.127E-03 0.155E-03 0.368E-03
   -.623E+01 -.563E+01 0.218E+02   0.645E+01 0.635E+01 -.233E+02   -.294E-01 -.760E+00 0.132E+01   0.133E-03 -.181E-03 -.168E-03
   0.196E+01 0.277E+01 0.233E+02   -.243E+01 -.308E+01 -.244E+02   0.688E+00 0.411E+00 0.146E+01   -.183E-04 -.132E-03 -.277E-03
   0.438E+01 -.680E+01 0.215E+02   -.384E+01 0.768E+01 -.225E+02   -.144E+00 -.866E+00 0.131E+01   -.580E-04 0.470E-04 -.266E-03
   -.260E+00 -.496E+00 0.106E+01   0.462E+00 0.545E+00 -.104E+01   -.395E-01 -.466E-01 -.844E-02   0.393E-05 -.257E-03 0.508E-04
   -.201E+01 0.219E+01 0.302E+01   0.176E+01 -.263E+01 -.310E+01   0.577E-01 0.919E-01 0.906E-01   -.850E-04 0.208E-03 -.415E-04
   -.980E+01 0.593E+01 0.193E+02   0.114E+02 -.655E+01 -.206E+02   -.107E+01 0.188E+00 0.120E+01   -.381E-05 -.188E-03 -.209E-03
   0.236E+01 0.119E+01 0.368E+01   -.222E+01 -.141E+01 -.418E+01   0.361E-01 0.844E-01 0.605E-01   0.670E-05 0.433E-04 -.625E-04
   -.154E+01 0.130E+01 0.185E+01   0.169E+01 -.137E+01 -.195E+01   -.521E-01 0.402E-03 0.701E-03   -.207E-03 0.132E-03 0.825E-04
   0.619E+00 -.634E+00 0.235E+00   -.549E+00 0.108E+01 0.578E-01   0.364E-01 -.134E+00 -.163E-01   0.832E-04 0.189E-03 0.134E-03
 -----------------------------------------------------------------------------------------------
   0.145E+01 0.187E+01 0.698E+01   -.425E-12 0.113E-11 0.189E-12   -.142E+01 -.183E+01 -.699E+01   -.963E-03 0.157E-02 0.336E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.61963      1.55619      1.58553        -0.360000     -0.284886     -0.207440
      3.26025      3.21102      3.19973         0.187182      0.078115      0.259360
      3.16968      3.18085      0.00515        -0.246417     -0.291103     -0.022057
      4.75250      1.61484      1.57403         0.130063     -0.323058      0.061831
      6.37401      3.20735      3.14473        -0.654184     -0.104400      0.138700
      6.29818     15.79179      3.18746        -0.492055      0.403561     -0.080722
      7.91954      1.70361      1.53242        -0.062193     -0.234522      0.111281
     11.09258      1.64750      1.57016        -0.027176     -0.209121     -0.115252
      9.50797      3.20714      3.11013         0.098268      0.200162      0.355693
      9.48757      0.12124      3.01844         0.247870      0.009669      0.050162
      9.45126      0.02305      0.00316        -0.369355     -0.012101      0.318904
      9.51210      3.18634     15.75571         0.033736     -0.257798      0.309454
     15.80660      3.11499      0.04910         0.089029     -0.172758     -0.230123
     15.74054      3.17926      3.18709         0.391014     -0.015363      0.085037
     14.22923      1.59053      1.61574        -0.002174      0.113842     -0.375158
     12.66267      3.20444      3.14408        -0.176161     -0.036365      0.294079
     12.71517      0.02784      0.02144        -0.189383     -0.319573     -0.178825
     12.64992      0.05199      3.15220         0.032209     -0.287536     -0.224698
     12.67644      3.18241     15.80308         0.145219     -0.378215      0.074919
      1.58440      4.80486      1.57447         0.124001      0.414604     -0.027276
      3.20215      6.33482      3.18577        -0.586740     -0.343475     -0.750156
      3.15407      6.32537      0.01075        -0.468905     -0.317006     -0.177230
     15.80244      6.33934      3.14686         0.109503     -0.225956      0.126916
     15.79018      6.39181      0.04212         0.378297     -0.336178     -0.184583
      4.75472      4.74119      1.54994        -0.085966     -0.055357     -0.115764
      6.35822      6.34501      3.09477        -0.312908     -0.166180     -0.786761
      7.92118      4.73779      1.48098         0.103756      0.458699     -0.918654
     11.08106      4.73358      1.53044        -0.018964      0.467981      0.255001
      9.44924      6.37088      3.14229        -0.471301      0.031552      0.169968
     11.07638      7.89781      1.46079        -0.320523     -0.077086      0.238967
     14.20745      4.76163      1.59820         0.331440      0.171945     -0.177484
     12.65529      6.32221      3.17609        -0.244887      0.154083     -0.383266
     12.67103      6.31507     15.80222        -0.178819      0.012981     -0.096623
      1.58210      7.91142      1.60842        -0.075716     -0.079166     -0.417837
      1.57452     11.04115      1.58392         0.252840      0.009729     -0.014207
      3.14272      9.47110      3.14926         0.606974      0.173280      0.646865
      3.14112      9.44914      0.01472        -0.172467      0.630338     -0.225622
     15.80909      9.51021      3.11952        -0.021593     -0.321860      0.328240
      4.70278      7.88110      1.48239         0.907354      0.380316      0.026141
      7.90899      7.84409      1.44899         0.098349      1.082479     -0.170674
      4.69214     11.06217      1.53807         0.637310     -0.357128      0.813021
      6.34996      9.41116      3.12771        -0.411535      1.006483      0.914145
      7.87922     11.03561      1.46541         0.021008     -0.635084      0.521495
     11.08359     11.02195      1.54793        -0.320264     -0.431591      0.171313
      9.41059      9.41989      3.14750        -0.023191     -0.200672      1.080280
      9.48214      9.49259     15.78519         0.469319      0.117763      0.195755
     14.22379      7.90735      1.57034         0.029801     -0.029707      0.397020
     14.22621     11.05083      1.57144        -0.004503     -0.087224      0.176350
     12.65345      9.47006      3.17844        -0.063387     -0.365395     -0.280715
     12.65814      9.48428      0.05128        -0.470602      0.210845      0.354721
     15.80105      9.46826      0.02565         0.177912      0.249364     -0.181115
      3.15696     15.80785      3.14843        -0.031124      0.162049     -0.113824
      3.15282      0.01387      0.02542         0.133269      0.130662     -0.348757
      1.60380     14.23471      1.58265         0.011957     -0.018226      0.257740
      3.16876     12.62964      3.16161         0.205506     -0.201281      0.227736
      0.02878     12.58212      0.02059         0.064454      0.044248     -0.326802
      0.07140     12.67491      3.11754        -0.265377     -0.217395     -0.099044
      3.12659     12.64633      0.02073        -0.115249      0.212534      0.051530
      4.71658     14.21781      1.58535         0.309750      0.012071     -0.028156
      6.30336     12.63321      3.14232         0.316464     -0.687695      0.291833
      7.85375     14.14916      1.57308         0.498328     -0.534484      0.102041
      9.50509     12.41150      3.24026        -0.512250     -0.343298      1.302379
     11.13927     14.24665      1.57080        -0.369242     -0.062444      0.244983
     15.80712      0.02483      3.17055         0.033826     -0.253181     -0.222140
     12.59077     12.59327      3.15678        -0.409961      0.186602      0.097328
     14.20387     14.22522      1.64524         0.016425      0.212465      0.244468
      1.53730      1.58541      4.72117         0.128750      0.214474      0.306834
      3.18012      3.28031      6.35050         0.267382      0.023093      0.281713
      1.62840      1.58746      7.83337         0.095792      0.392358      0.025736
      0.00627      0.00674      6.31761         0.238180      0.283613     -0.228694
      0.00391      3.18597      6.31848         0.295387     -0.329272     -0.125990
      4.82140      1.57033      4.71055        -0.163465      0.361150      0.440311
      6.38321      3.23222      6.40417        -0.498701      0.373996     -0.648654
      6.23225      0.01275      6.32929         0.190083     -0.076031      0.080678
      7.90879      1.57678      4.68783         0.049343      0.258643      0.498403
     11.11370      1.69558      4.72963        -0.281561      0.215618      0.200750
      9.42269      3.16200      6.33418         0.427982     -0.600031     -0.574199
      9.58994      0.00113      6.38498        -0.337835     -0.341894      0.214314
     11.02468      1.66747      7.83353        -0.077766     -0.442556      0.008936
     14.23508      1.61354      4.75349         0.102010      0.015884      0.109665
     12.67889      3.16906      6.32520         0.495117      0.010829      0.085234
     14.30117      1.61244      7.90563        -0.223840      0.398364     -0.193854
      1.56990      4.78693      4.75898        -0.243950     -0.237699     -0.328852
      3.15798      6.40242      6.38716        -0.265057      0.009225     -0.736249
      4.71424      4.77364      4.73380         0.064218     -0.786882     -0.032089
     11.12085      4.69710      4.84503        -0.330194      0.912388     -0.293092
      0.01083      6.31722      6.28194         0.300512      0.062634      0.281347
     14.22504      4.76865      4.76452         0.059127      0.099729     -0.131308
     12.70904      6.34543      6.32572         0.646311      0.122233     -0.547425
     14.28726      7.91599      4.76428        -0.077109     -0.182543     -0.143492
     14.29664      4.78359      7.90745        -0.108259     -0.212366     -0.296111
      1.52357      7.90605      4.72585        -0.695925     -0.128372      0.282582
      1.56707     11.05700      4.70582         0.335936      0.047007      0.195038
      3.14555      9.44510      6.32900         1.242978      0.026678      0.504487
      1.50460     11.03330      7.81530         0.077484     -0.419327     -0.009436
      4.75744     11.08302      4.72436        -0.596479     -0.393789     -0.083634
     11.14099     10.97674      4.81816        -0.154152      0.637819     -0.167245
      0.01407      9.46910      6.28395        -0.226841      0.120421      0.282235
     14.24164     10.96889      4.76046        -0.018079      0.015824      0.257013
     12.64282      9.41883      6.38006         1.037859      0.342770     -0.496519
     14.26708     11.02925      7.91600         0.335935     -0.185251      0.076560
      3.15904     15.75143      6.32611         0.020457     -0.223510     -0.137284
      1.58396     14.21753      4.72808         0.171022      0.367292      0.207444
      3.17927     12.65572      6.32886         0.185716     -0.320514     -0.058571
      1.65369     14.25631      7.91151        -0.291480     -0.035165     -0.152392
      6.33935     12.67590      6.38240         0.146823     -0.955836     -0.530962
      4.73519     14.22665      4.72970         0.443506     -0.133040      0.259988
      7.88524     14.18618      4.74336        -0.190626      0.671354     -0.112109
      4.74882     14.27062      7.92112        -0.182195      0.529080     -0.209342
      9.45635     12.59433      6.39794        -0.675458     -0.419234     -0.979675
     11.15069     14.15118      4.76717        -0.813615     -0.140279     -0.156408
     11.08779     14.24754      7.89890        -0.507941     -0.175865     -0.335191
      0.02813     12.65061      6.23479        -0.265855     -0.267730     -0.108639
     12.67580     15.79264      6.26764         0.045914      0.022503     -0.611086
     12.70770     12.62215      6.36019        -0.318177      0.016274     -0.298227
     14.24802     14.31164      4.75754        -0.136155     -0.574331      0.122333
     14.17520     14.25744      7.89549         0.220264     -0.403057      0.208137
      1.56298      1.59698     11.09856         0.050235      0.091730     -0.172869
      3.17370      3.22852      9.46609         0.039757     -0.340899      0.445314
      3.16169      0.01268      9.50492         0.042112     -0.007093      0.249883
      4.75561      1.53539      7.91859        -0.056597     -0.318818     -0.292874
      4.80950      1.60945     11.01948         0.116574     -0.037273     -0.086229
      6.36670      3.13268      9.45154        -0.403802      0.862535      0.379289
      7.88299      1.63120     11.03570        -0.076630      0.299702      0.024429
      7.88944      1.46959      7.92719        -0.230170     -0.145142     -0.562719
     11.07141      1.65182     11.14359        -0.185378     -0.028215     -0.288838
      9.45174      3.15128      9.40511         0.131192      0.146110      1.476678
      9.48874     15.78757      9.43120         0.472547     -0.450340      0.210227
     15.79172      3.21615      9.49338         0.223726     -0.023152      0.398658
     14.22280      1.58818     11.08173         0.082476      0.210316     -0.123240
     12.65713      3.19216      9.50849        -0.131296      0.078789     -0.229959
      1.51447      4.77813      7.90063         0.498561      0.315963      0.005490
      1.57252      4.75058     11.06935         0.017369      0.146683     -0.101620
      3.18047      6.42010      9.41660        -0.142805     -0.035438      1.185558
      1.53809      7.90640     11.09632         0.123660     -0.555115     -0.732047
      4.74556      4.77591     11.08822         0.394623      0.881521     -1.093261
     11.02295      4.77361     11.03838        -0.396511      0.394162     -0.939970
      0.00446      6.30650      9.52066         0.257228      0.430782      0.058029
     14.23108      4.77160     11.04487        -0.086822     -0.337159      0.316085
     12.66422      6.34033      9.42215        -0.174523     -0.249410     -0.630196
     14.24991      7.90285     11.04530         0.749545      0.267319      0.125559
      1.52225      7.92521      7.90471         0.165984     -0.090238      0.149873
      1.54142     11.01895     11.15919         0.504740      0.043737     -0.317707
      3.10393      9.41524      9.51174         1.266356      0.273117     -1.435210
     15.79831      9.47904      9.51748        -0.024078      0.064570      0.039288
      4.76622     11.01420     11.05856        -0.811537      0.546708      0.607847
     11.02858     11.08200     11.02488        -0.776052     -1.078872      0.077920
     14.35392      7.87083      7.93742        -0.624859      0.537946     -0.509321
     12.60865      9.44292      9.40834         0.346661      0.192485      1.064831
     14.21866     11.03617     11.07511         0.156725     -0.331813      0.210519
      1.58423     14.25267     11.08148         0.047111      0.109252     -0.144818
      3.19185     12.68836      9.50072         0.060467     -0.431103     -0.040463
      6.29277     15.80256      9.51098        -0.130993      0.301047      0.106143
      6.28672     12.67420      9.48154        -1.679322      1.206550      0.979399
      4.76073     14.25207     11.06243        -0.423983      0.125425      0.043104
      7.82921     14.22673     11.06910         0.622188      0.531976      0.170178
      7.83456     14.29733      7.94846         0.931845      1.189533     -0.824104
     11.03886     14.19011     11.12853        -0.371764     -0.047679     -0.625118
      9.25267     12.57433      9.50314         0.880914     -0.247378      0.587150
     12.70167     15.76156      9.58342        -0.148480     -0.177518      0.373124
     15.77777     12.63798      9.56092        -0.150777     -0.210725      0.373785
     15.77039     15.74087      9.51480        -0.078707     -0.049711      0.156307
     14.23404     14.20649     11.10747        -0.295992      0.154827     -0.162208
     12.72913     12.62510      9.51159         0.449947      0.076336     -0.325952
      0.03346      0.03678      0.01445        -0.058708      0.125555     -0.030199
      1.59009      1.59065     14.25097         0.001304      0.033164     -0.176985
      3.19686      3.27885     12.66373        -0.325370     -0.166224     -0.030398
     15.79710      3.12525     12.66722         0.257508      0.483234     -0.133907
      6.29088      3.15523     15.77849         0.054259      0.131076      0.069994
      6.26433      0.01353     15.75792         0.167973      0.137762      0.343689
      4.73694      1.61351     14.23044         0.010819     -0.205137     -0.061805
      6.32094      3.23754     12.62437         0.121528     -0.797843      0.462810
      6.30299      0.08798     12.65918        -0.353956      0.054114     -0.034215
      7.89429      1.61567     14.22007         0.171824      0.193892     -0.071968
     11.09473      1.67211     14.21386        -0.175069     -0.124617     -0.051642
      9.48009      3.19722     12.62856        -0.438107     -0.115794      0.066218
      9.50668      0.02084     12.73673         0.177279     -0.338711     -0.102969
     14.23232      1.58736     14.23973        -0.104963      0.008360     -0.179927
     12.64134      3.19417     12.62594         0.166135      0.014345      0.168312
      1.62657      4.75558     14.21380        -0.002870      0.057382      0.123406
      3.16347      6.34013     12.62853         0.389443     -0.167714     -0.002731
      1.60106      7.89140     14.23691        -0.383311     -0.141400      0.065550
     15.80398      6.29645     12.66267         0.279266      0.235496     -0.174356
      6.29015      6.28037     15.79758         0.057270      0.021641      0.064075
      4.76857      4.77197     14.23137        -0.376320     -0.100118      0.208175
      6.37273      6.40947     12.70195         0.431931     -0.537702     -0.578750
      4.75852      7.88561     14.27552        -0.062084      0.529311      0.298342
      7.91541      4.77280     14.25074         0.200965     -0.046083      0.029580
      9.50954      6.27773     15.79117         0.226098      0.271978      0.213852
     11.08459      4.75968     14.23005        -0.031254      0.040008     -0.420060
      9.49897      6.35806     12.72853        -1.118992     -0.215887     -1.595442
      7.87664      7.90098     14.35980         0.346672      0.230809     -1.019452
     11.07386      7.90456     14.30226        -0.196894     -0.306893     -0.416558
     14.17011      4.75018     14.19272         0.111406     -0.074319     -0.220606
     12.65296      6.32929     12.61645        -0.621244      0.329915     -0.197536
     14.26516      7.85227     14.21111        -0.299913      0.115674      0.038587
      1.54503     11.03429     14.27102         0.236595     -0.060565     -0.082283
      3.15501      9.37743     12.63134        -0.332597      0.304239      0.330393
      6.28462      9.48564      0.00782        -0.045574     -0.023680      0.171708
      4.78727     11.04977     14.28568        -0.165171     -0.076901     -0.086089
      6.31841      9.49668     12.66715         0.631313     -0.664628      0.319403
      7.89545     11.05372     14.27826        -0.360742     -0.283621     -0.056600
      9.38800      9.39742     12.66744         0.715384      0.685949     -0.317747
     11.04395     11.04314     14.22427         0.172692     -0.157092     -0.280512
     15.80535      9.48159     12.68671        -0.182087     -0.197917     -0.370661
     12.57624      9.46609     12.58158        -0.233674     -0.064046     -0.707851
     14.25994     11.11019     14.22828        -0.167724     -0.126805      0.038397
      3.14867     15.76943     12.70346         0.037106     -0.161986      0.092723
      1.56012     14.21890     14.24109         0.182167      0.114334     -0.000883
      3.16153     12.69173     12.61647         0.075798      0.096502     -0.364720
      0.02759     12.64982     12.65932        -0.220202      0.010789      0.136235
      6.29795     12.65006      0.00249        -0.249403     -0.132047      0.027697
      6.26290     12.58476     12.61525         0.082662      0.571230      0.081091
      4.65907     14.22630     14.27424         0.159904     -0.041880     -0.079811
      9.50580     12.61154     15.78407         0.244283      0.144046     -0.664688
      7.95784     14.21234     14.26449         0.199793     -0.094546     -0.012033
     11.07762     14.14280     14.19341        -0.084116      0.079495      0.221527
      9.42943     12.58790     12.65549         0.289906     -0.104504     -0.090302
     12.65968     12.61117      0.00684         0.010761      0.359422     -0.116402
     12.66723     15.80662     12.65763        -0.064545      0.105426     -0.053961
      0.00319     15.80641     12.66111         0.067081     -0.027600      0.262061
     14.19939     14.19835     14.17171        -0.251982      0.320064     -0.184831
     12.63475     12.59879     12.63180        -0.156116      0.002593      0.063780
      1.60937      3.19362      2.38037        -0.052829     -0.085316      0.242190
      7.18836     15.79554      1.60305        -0.124506      0.440596     -0.386375
      7.47846      4.68651      3.21938        -0.176749      0.361511      0.661578
      7.42188      7.88800      3.19904         0.266376      0.145209      0.219248
     10.65614      8.06307      3.25406        -0.038311     -0.432255     -0.002365
      4.47317      8.15158      3.29820         0.177881     -0.031822     -0.004715
      8.35923     11.02402      3.37428        -0.383264     -0.155859     -0.376455
      9.48840     14.20437      3.83735         0.273405     -0.110448     -0.153056
      9.49071     13.31436      1.68645         0.230598      0.462173     -0.230077
     14.22028     12.58119      3.96455         0.165582      0.423668     -0.042787
      3.16842      1.61504      5.57423         0.175644      0.156185     -0.108615
      8.18634      3.44999      4.58291         0.268956     -0.544248     -0.228478
      4.81729      3.34833      7.52510        -0.296629      0.018454     -0.225020
      8.01896      3.23938      7.69382        -0.095026      0.366903      0.120923
      7.93487      0.02919      5.59875         0.020220     -0.297776      0.113088
     10.33823      0.08242      4.69176        -0.079221     -0.499374     -0.185412
      3.27395      7.50353      4.51761         0.486576      0.145700      0.904065
      6.27375      5.01126      6.51324        -0.280184     -0.829487     -0.377856
      4.38910      4.77025      6.50196        -0.741503      0.016194      0.847997
      4.84950      6.44965      4.11402        -0.333134      1.020879     -0.287509
      4.85919      6.42746      6.01684         0.437368     -0.063731     -0.061161
      6.46704      4.18136      4.78831         0.463402     -0.199655      0.097759
      7.80916      6.34790      4.13918         0.543612     -0.273053     -0.327985
      7.13137      7.55325      8.52231        -1.069878     -0.191243     -0.724997
      6.35674      4.23856      7.94563         0.174193      0.011601      0.123063
      8.25649      7.59018      7.02144        -0.049603      0.597168     -0.992251
      8.32203      6.74532      6.66560         1.112126     -1.409609     -3.743810
      8.09757      5.95887      8.72853         0.434822     -2.097326      0.547381
      7.45240      6.40350      6.34407        -1.368988     -0.618275     -3.715525
      8.25345      6.11644      7.95497         0.995807     -2.685805      1.948879
      6.49612      7.16913      7.11496        -2.068035      0.862636     -2.064673
      9.60130      8.53705      7.60770         2.149398      2.015738      0.444431
      7.84441     10.01080      6.40151        -0.632842      1.431634     -0.696787
      8.68561      9.49288      7.32107         1.109450      1.989371     -0.728453
      8.22415      8.60407      6.18203         0.603758     -0.891414     -1.062148
      7.98560      4.25041      6.17144        -0.391051      0.232891      0.252603
      9.28069      4.80302      4.01024        -0.097902     -0.144272      0.301371
      9.69883      4.92220      6.05508        -0.108699     -0.043375      0.120611
      5.98251      6.48816      8.48231        -4.358846     -2.051234      0.906297
     10.84384      6.25909      5.87605         1.001608     -0.634218     -0.577214
     10.99499      6.38939      4.06149         0.495461      0.579989      0.053865
     11.75351      4.74150      6.64237        -0.239642      0.132486     -0.069485
      9.05535      7.75887      4.43745         0.641642      0.159674     -1.363139
      5.81157      7.32192      9.15425        -1.356906      1.071722      3.987529
      9.56308      8.02031      6.60129         1.040532      1.596286     -3.115115
      8.41832      9.18958      8.07569         0.421248      0.495035      0.668418
      4.22257      6.54617      7.85244        -0.163984     -0.071217      0.203721
      3.30515     11.13867      7.39845         0.103215     -0.419221      0.091922
      6.13970      7.96206      4.41973         0.247096     -0.125995     -1.009026
      4.17390      9.06467      4.71067        -0.325270      0.661520      0.106820
      6.45760      9.54830      9.29947        -3.110418      1.006063      0.832226
      7.31583      8.45092      9.62792        -2.109487      0.009836      1.035942
      6.43545      6.21832      4.74482        -0.132987     -0.380410      1.412742
      9.20206      8.63808      5.89887         3.576177     -0.979968     -0.212831
      4.26718      7.96892      6.49088        -0.339795     -0.417283     -0.142814
      6.42876     10.86813      6.23998        -0.359511      0.548343     -0.195946
      4.96270      9.88454      6.34336        -0.408446     -0.332441     -0.153820
      4.88259     11.64259      6.67641        -0.670738      0.395334     -0.283576
      6.57762     11.08346      4.26875         0.024312     -0.135067     -0.668272
      6.10624      9.49490      4.98498        -0.222497     -0.194348     -0.297425
      7.66783      9.30625      6.10549        -1.902951      2.898957     -1.247407
      4.29726      9.35607      7.89205        -0.884248      0.063208      0.190634
      9.62015      7.79114      8.61054         2.117570      0.845868      1.995259
      7.93531      9.50502      4.27426        -0.525410     -0.242251     -0.529697
      6.25117     11.70851      7.97995         0.237423     -0.794548     -0.424901
     11.53125      8.07437      6.05120         0.479240     -0.477267      0.175759
      6.98398      9.32143      8.83588        -4.491129      0.387278      0.275928
      7.95516     11.52824      6.05538         0.086510      0.616159      0.450488
      9.49473      9.49353      5.04238         0.189713     -0.053212     -0.530372
      9.15970     11.26202      4.71298         0.466379      0.786826      0.079021
     11.17985      9.20830      4.26720        -0.232317      0.002537      0.168294
      9.89449     10.73759      6.38965        -0.155421      1.211611     -0.185464
     10.93916      9.85291      6.33711        -0.029545     -0.086313     -0.089307
      7.88469      8.00189      8.60727        -0.055318      0.729825      0.085233
      6.47939      8.06801      9.75691        -3.430859     -2.463240      0.923833
      7.71168      9.53172      8.55455         2.550716      3.207185     -0.883414
      6.69278      6.41971      8.39720         0.809475     -2.673611      1.538401
      9.32789     11.50858      7.91695         0.196826     -0.130932      0.007151
     12.45705      7.93001      4.29168        -0.113052     -0.334611     -0.115760
     12.48395     11.08371      7.38563        -0.223748     -0.176134      0.013074
     12.46252      8.20022      7.94427         0.650711     -0.359262     -0.155586
     15.79050     13.38762      7.89538         0.182206      0.157432     -0.003321
      7.60138     12.38080      4.59886        -0.086971      0.375530     -0.421271
     11.02364     12.40529      7.23183         0.669659     -0.026400      0.497391
      0.81281      1.55297      9.43425        -0.094039      0.041468      0.127116
      7.79733      3.55281     11.44618         0.165694     -0.622831     -0.007255
     11.53838      3.42781      7.85568        -0.127745      0.168149      0.302207
     11.14538      0.92036      9.47808        -0.308364     -0.269658      0.236607
     12.67978      0.76459      7.87246        -0.154685      0.156642      0.611901
      3.33301      4.75910      8.41085         0.015016      0.196677     -0.237637
      3.58966      7.60761     11.29140        -0.780780      0.002480     -0.398231
      6.08380      7.63495      8.28694        -3.203284      3.235481     -2.013558
      6.21774      6.12355     11.00784        -0.539200      0.036823     -0.694140
      6.25188      4.96586      9.67163         0.039121     -0.667841      0.415056
      4.75165      4.16632      9.27223        -0.003774     -0.167420     -0.216867
      6.86852      4.76535     11.98810         0.252364      0.630778     -0.244318
      4.96619      6.30165      9.69555        -0.543167     -0.552726      0.641813
      6.68393      7.93354     11.63351        -0.838828      0.066020      0.288742
      9.14236      6.99844      8.73965         1.873375     -1.783741      0.794046
      4.40149      7.85366      9.41312        -1.341601      0.383277      0.073858
      7.69744      6.51838      9.69011         1.048924     -0.825784      1.776208
      5.73900      8.64474      6.08415         0.398471      0.076402      0.314077
      7.63793      6.92409      5.54497        -0.826506     -0.920813      0.297748
      7.88715      4.22197      9.49546         0.237770     -0.217442     -0.199294
      8.18440      8.19604      7.60082         2.002802      1.994219     -0.873759
     10.52840      7.44153      7.17874         1.472091     -0.423683     -0.190056
     11.68288      6.21434      7.78887         0.112277      0.204502      0.909526
      9.48938      4.95809      9.70433         0.409370     -0.557177     -0.118862
      9.79357      6.24865     10.80849         0.000672      0.029210      0.839866
     10.92569      5.82527      9.45012         0.160056      0.031256     -0.510933
     11.58884      6.59135     10.75644        -0.208470      0.093327      1.189512
      9.48246      4.23377      7.96147         0.011191      0.208184     -0.580972
      7.81767      6.42661     11.50431         0.415736     -0.187726      0.762153
      9.25718      4.68624     11.52910        -0.496714      0.021479      0.505509
      6.68665      7.81624      6.72429        -2.186352      0.047441     -3.146469
     12.41880      4.76545      8.37396         0.360184     -0.083064      0.472898
      6.17522      8.40039      8.05101        -2.613766     -0.048786      0.540254
      7.90191      7.94867      5.88945        -1.551784     -1.291588     -2.737510
      9.48249      9.47054      7.10787         1.633134      1.870290     -0.440746
      8.27201      8.30413      9.24970         3.991145      1.803643      3.052467
      8.18806      7.40071      8.07004         0.051469     -2.054922      0.178265
      4.08293     11.05365      9.30109        -0.484171     -0.227979     -0.391261
      4.99453      9.44135      9.52824        -0.884073      0.002435      0.368415
      4.64836      9.27250     11.57564         0.284001     -0.709379     -0.018469
      5.88630     10.94116      9.69684         0.594288      0.154017     -0.612812
      6.29958     10.01080     10.96968         0.354173     -0.260741     -0.241296
      7.24544      7.05663      9.21411        -0.849674     -1.098374      3.040189
      8.69151      7.06146      9.46543         0.632419     -1.170387      2.038270
      9.36609      7.81892      7.72963         0.961633     -1.449206      0.146776
      7.59850     11.60674      9.78460         1.075416     -0.623515     -0.004197
      7.07139      9.02892      7.34059        -2.044230      3.747611     -0.868161
      7.44271      5.92367      7.25272         0.289195     -3.393594     -1.542538
      9.34930      6.42589      4.85300        -0.051759      0.086994      0.454511
      9.05266      8.59774      9.20242         3.026035      1.403957      1.195421
      6.84966      6.33986      7.48221        -1.639967     -1.124637     -1.387555
      8.76194      6.61357      7.24321         4.551685     -2.017123      0.441031
      7.94096     11.28816      7.80010         0.398120     -0.181514     -0.370547
     11.54854      7.95028      9.36214        -0.038267     -0.540055      0.205495
      7.26968      8.36296      7.42642        -1.537904     -0.767933     -1.014367
      7.71859      8.52242     10.20807         1.994795      0.931000      4.692046
      8.07822      9.59859     11.34834        -0.075759     -0.275647      0.671986
     11.48547      9.30318      7.92671        -0.096760      0.414293     -0.094444
      9.55245      8.08982     11.33078        -0.219850      0.017442      0.568397
     10.27318      6.77268      6.98871         0.178576     -1.350446      0.006680
      8.28844      9.92272      9.00813         1.877532      2.387966      1.617915
      9.52131     10.58754      9.78080        -0.046012      0.950388     -0.216764
      9.11118     10.86508     11.52641         0.429855      0.067445      0.195306
     10.80757      9.58735      9.65047         0.209831     -0.078384      0.271319
     11.61637     11.10649      9.26539         0.161670      0.157432     -0.454757
     10.93546      9.22084     11.58827        -0.165049      0.163187     -0.068056
     12.38653      7.91311     11.27912         0.228315      0.403653      0.354255
      1.58257     11.76717      9.47229         0.201815      0.065082      0.241308
      7.91919     12.56283      8.14855        -0.240167     -0.162444      0.126012
      8.00461     12.41492     11.40621        -0.209158     -0.069704      0.033123
      4.71521     12.42339      8.35518        -0.330251      0.315879      0.198465
      8.75681      0.02931     11.07373        -0.007423     -0.169541      0.136313
     10.99876     13.22572      9.40216        -0.208130     -0.043976      0.217076
      3.23090      1.63042     11.89427        -0.276056     -0.204494      0.097326
     11.03445     15.79956     15.02815         0.511973      0.032881     -0.187307
      4.74567      7.40311     12.44680         0.198781     -0.040299     -0.111147
      8.13836      7.96919     12.50302         0.217884      0.097427      0.346408
     10.99379      7.42909     12.45526         0.393480      0.013638      0.234220
     15.78280      4.74019     15.04032         0.162652      0.002284      0.011856
      3.19299     11.06881     13.40233        -0.197291     -0.350144      0.009971
      7.24050     11.09605     12.47313         0.480275     -0.439788     -0.156115
     13.39037      9.50622     14.21897         0.173314     -0.133816     -0.448400
      6.29690     14.23012     13.45289         0.098061     -0.070938     -0.097974
     14.99478     14.17658     15.79386         0.106358      0.312873      0.276823
 -----------------------------------------------------------------------------------
    total drift:                                0.027866      0.038866     -0.004205


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -3310.05614492 eV

  energy  without entropy=    -3310.07033702  energy(sigma->0) =    -3310.06087562
 
 d Force = 0.1381514E+02[ 0.833E+01, 0.193E+02]  d Energy = 0.1297190E+02 0.843E+00
 d Force = 0.1297514E+03[ 0.107E+03, 0.152E+03]  d Ewald  = 0.1286216E+03 0.113E+01


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


    POTLOK:  cpu time    0.1728: real time    0.1731


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


           RANDOM_SEED =         416718102             4692                0
   IONSTEP:  cpu time    0.0008: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -3310.056145  see above
  kinetic energy EKIN   =        38.157080
  kin. lattice  EKIN_LAT=         0.000000  (temperature  756.91 K)
  nose potential ES     =         0.450056
  nose kinetic   EPS    =         0.500080
  ---------------------------------------------------
  total energy   ETOTAL =     -3270.948929 eV

  maximum distance moved by ions :      0.12E-01

    WAVPRE:  cpu time    1.5786: real time    1.5928
    FEWALD:  cpu time    0.0256: real time    0.0256

 real space projection operators:
  total allocation   :      97800.47 KBytes
  max/ min on nodes  :      12678.20      11772.28

    ORTHCH:  cpu time    1.1626: real time    1.1710
 Prediction of Wavefunctions ALPHA= 1.637 BETA=-0.792
     LOOP+:  cpu time  108.2998: real time  110.6006


