Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: K bcc LennardJones612_UniversalShifted__MO_959249795837_002 [4.46878841519] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[22.34394208 0. 0. ] [ 0. 22.34394208 0. ] [ 0. 0. 22.34394208]] Unrelaxed Cell Vector: [22.343942075949997, 0.0, 22.343942075949997, 0.0, 0.0, 22.343942075949997] Unrelaxed Cell Energy: -1098.07119503 Energy of Unrelaxed Cell With Vacancy: -1098.07119503 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:21:29 -1089.286625 0.7595 FIRE: 1 22:21:29 -1089.339469 0.7029 FIRE: 2 22:21:29 -1089.431167 0.6035 FIRE: 3 22:21:29 -1089.542922 0.4837 FIRE: 4 22:21:29 -1089.661315 0.3664 FIRE: 5 22:21:29 -1089.781220 0.2826 FIRE: 6 22:21:29 -1089.901529 0.2660 FIRE: 7 22:21:29 -1090.020785 0.2219 FIRE: 8 22:21:29 -1090.148664 0.1636 FIRE: 9 22:21:29 -1090.281582 0.1467 FIRE: 10 22:21:29 -1090.414463 0.1155 FIRE: 11 22:21:29 -1090.534173 0.1085 FIRE: 12 22:21:29 -1090.620824 0.0997 FIRE: 13 22:21:29 -1090.669895 0.1126 FIRE: 14 22:21:29 -1090.681868 0.0969 FIRE: 15 22:21:29 -1090.685367 0.0905 FIRE: 16 22:21:29 -1090.691417 0.0784 FIRE: 17 22:21:29 -1090.698569 0.0619 FIRE: 18 22:21:29 -1090.705501 0.0429 FIRE: 19 22:21:29 -1090.711451 0.0375 FIRE: 20 22:21:29 -1090.716212 0.0437 FIRE: 21 22:21:29 -1090.719730 0.0417 FIRE: 22 22:21:29 -1090.722109 0.0401 FIRE: 23 22:21:29 -1090.722961 0.0332 FIRE: 24 22:21:29 -1090.723086 0.0321 FIRE: 25 22:21:29 -1090.723321 0.0300 FIRE: 26 22:21:29 -1090.723636 0.0270 FIRE: 27 22:21:29 -1090.723997 0.0232 FIRE: 28 22:21:29 -1090.724366 0.0189 FIRE: 29 22:21:29 -1090.724715 0.0154 FIRE: 30 22:21:29 -1090.725020 0.0136 FIRE: 31 22:21:29 -1090.725292 0.0108 FIRE: 32 22:21:29 -1090.725504 0.0067 FIRE: 33 22:21:29 -1090.725631 0.0071 FIRE: 34 22:21:29 -1090.725657 0.0094 FIRE: 35 22:21:29 -1090.725662 0.0092 FIRE: 36 22:21:29 -1090.725673 0.0089 FIRE: 37 22:21:29 -1090.725689 0.0084 FIRE: 38 22:21:29 -1090.725709 0.0079 FIRE: 39 22:21:29 -1090.725731 0.0072 FIRE: 40 22:21:29 -1090.725755 0.0064 FIRE: 41 22:21:29 -1090.725779 0.0055 FIRE: 42 22:21:29 -1090.725806 0.0045 FIRE: 43 22:21:29 -1090.725832 0.0034 FIRE: 44 22:21:29 -1090.725858 0.0033 FIRE: 45 22:21:29 -1090.725880 0.0033 FIRE: 46 22:21:29 -1090.725899 0.0040 FIRE: 47 22:21:29 -1090.725914 0.0047 FIRE: 48 22:21:29 -1090.725927 0.0051 FIRE: 49 22:21:29 -1090.725941 0.0049 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -36.421957 Iterations: 608 Function evaluations: 1045 Current VFE: -36.4219566475 Energy of Supercell: -1098.07119503 Unrelaxed Cell Volume: 11155.2521273 Current Relaxed Cell Volume: 10925.093991 Current Relaxation Volume: 230.158136293 Current Cell: [[ 2.76338717e+01 0.00000000e+00 0.00000000e+00] [-1.25106529e-03 1.98834493e+01 0.00000000e+00] [-1.09807654e-03 -2.07566864e-03 1.98834489e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:22:00 -1130.100867 4.8221 FIRE: 1 22:22:00 -1132.322853 3.1966 FIRE: 2 22:22:00 -1134.293373 1.8434 FIRE: 3 22:22:00 -1135.666507 1.4524 FIRE: 4 22:22:00 -1136.635411 1.1878 FIRE: 5 22:22:00 -1137.313256 0.8760 FIRE: 6 22:22:00 -1137.762285 0.7274 FIRE: 7 22:22:00 -1138.015980 0.6692 FIRE: 8 22:22:00 -1138.097467 0.7546 FIRE: 9 22:22:00 -1138.132716 0.7165 FIRE: 10 22:22:00 -1138.197175 0.6436 FIRE: 11 22:22:00 -1138.280090 0.5421 FIRE: 12 22:22:00 -1138.368323 0.4207 FIRE: 13 22:22:00 -1138.449145 0.3175 FIRE: 14 22:22:01 -1138.512901 0.2635 FIRE: 15 22:22:01 -1138.555160 0.2296 FIRE: 16 22:22:01 -1138.578993 0.2277 FIRE: 17 22:22:01 -1138.586839 0.2611 FIRE: 18 22:22:01 -1138.588574 0.2576 FIRE: 19 22:22:01 -1138.591934 0.2505 FIRE: 20 22:22:01 -1138.596710 0.2401 FIRE: 21 22:22:01 -1138.602610 0.2265 FIRE: 22 22:22:01 -1138.609281 0.2101 FIRE: 23 22:22:01 -1138.616345 0.1913 FIRE: 24 22:22:01 -1138.623424 0.1704 FIRE: 25 22:22:01 -1138.630863 0.1456 FIRE: 26 22:22:01 -1138.638193 0.1173 FIRE: 27 22:22:01 -1138.644888 0.0922 FIRE: 28 22:22:01 -1138.650557 0.1121 FIRE: 29 22:22:01 -1138.655201 0.1259 FIRE: 30 22:22:01 -1138.659305 0.1302 FIRE: 31 22:22:01 -1138.663613 0.1224 FIRE: 32 22:22:01 -1138.668661 0.1014 FIRE: 33 22:22:01 -1138.674292 0.0717 FIRE: 34 22:22:01 -1138.679363 0.0581 FIRE: 35 22:22:01 -1138.682052 0.0397 FIRE: 36 22:22:01 -1138.681131 0.0570 FIRE: 37 22:22:01 -1138.681357 0.0547 FIRE: 38 22:22:01 -1138.681770 0.0504 FIRE: 39 22:22:01 -1138.682305 0.0442 FIRE: 40 22:22:01 -1138.682877 0.0365 FIRE: 41 22:22:01 -1138.683407 0.0276 FIRE: 42 22:22:01 -1138.683835 0.0202 FIRE: 43 22:22:01 -1138.684139 0.0174 FIRE: 44 22:22:01 -1138.684361 0.0197 FIRE: 45 22:22:01 -1138.684544 0.0229 FIRE: 46 22:22:01 -1138.684757 0.0236 FIRE: 47 22:22:01 -1138.685040 0.0208 FIRE: 48 22:22:01 -1138.685357 0.0143 FIRE: 49 22:22:01 -1138.685565 0.0083 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -45.607054 Iterations: 216 Function evaluations: 457 Current VFE: -45.6070543279 Energy of Supercell: -1098.07119503 Unrelaxed Cell Volume: 11155.2521273 Current Relaxed Cell Volume: 10878.0432746 Current Relaxation Volume: 277.208852724 Current Cell: [[ 2.79126721e+01 0.00000000e+00 0.00000000e+00] [-1.24113548e-03 1.97412518e+01 0.00000000e+00] [-1.13095877e-03 -2.05529345e-03 1.97412514e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:22:13 -1139.285965 0.1108 FIRE: 1 22:22:13 -1139.286720 0.1002 FIRE: 2 22:22:13 -1139.287927 0.0808 FIRE: 3 22:22:13 -1139.289176 0.0557 FIRE: 4 22:22:13 -1139.290192 0.0316 FIRE: 5 22:22:13 -1139.290915 0.0329 FIRE: 6 22:22:13 -1139.291380 0.0285 FIRE: 7 22:22:13 -1139.291612 0.0303 FIRE: 8 22:22:13 -1139.291661 0.0362 FIRE: 9 22:22:13 -1139.291696 0.0347 FIRE: 10 22:22:13 -1139.291761 0.0318 FIRE: 11 22:22:13 -1139.291846 0.0278 FIRE: 12 22:22:13 -1139.291940 0.0228 FIRE: 13 22:22:13 -1139.292031 0.0172 FIRE: 14 22:22:13 -1139.292111 0.0139 FIRE: 15 22:22:13 -1139.292175 0.0103 FIRE: 16 22:22:13 -1139.292223 0.0057 FIRE: 17 22:22:13 -1139.292250 0.0055 FIRE: 18 22:22:13 -1139.292252 0.0060 FIRE: 19 22:22:13 -1139.292254 0.0060 FIRE: 20 22:22:13 -1139.292256 0.0059 FIRE: 21 22:22:13 -1139.292259 0.0057 FIRE: 22 22:22:13 -1139.292263 0.0055 FIRE: 23 22:22:13 -1139.292268 0.0052 FIRE: 24 22:22:13 -1139.292273 0.0049 FIRE: 25 22:22:13 -1139.292278 0.0045 FIRE: 26 22:22:13 -1139.292283 0.0039 FIRE: 27 22:22:13 -1139.292288 0.0033 FIRE: 28 22:22:13 -1139.292293 0.0025 FIRE: 29 22:22:13 -1139.292297 0.0017 FIRE: 30 22:22:13 -1139.292300 0.0026 FIRE: 31 22:22:13 -1139.292302 0.0032 FIRE: 32 22:22:13 -1139.292304 0.0034 FIRE: 33 22:22:13 -1139.292305 0.0032 FIRE: 34 22:22:13 -1139.292308 0.0027 FIRE: 35 22:22:13 -1139.292311 0.0024 FIRE: 36 22:22:13 -1139.292314 0.0015 FIRE: 37 22:22:13 -1139.292315 0.0012 FIRE: 38 22:22:13 -1139.292315 0.0012 FIRE: 39 22:22:13 -1139.292315 0.0011 FIRE: 40 22:22:13 -1139.292315 0.0010 FIRE: 41 22:22:13 -1139.292316 0.0009 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: -45.613514 Iterations: 573 Function evaluations: 983 Current VFE: -45.6135139747 Energy of Supercell: -1098.07119503 Unrelaxed Cell Volume: 11155.2521273 Current Relaxed Cell Volume: 10878.0077161 Current Relaxation Volume: 277.244411175 Current Cell: [[ 2.79161752e+01 0.00000000e+00 0.00000000e+00] [-5.42705980e-06 1.97399807e+01 0.00000000e+00] [-5.68827859e-06 -2.50446403e-05 1.97399807e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 22:22:36 -1139.292424 0.0017 FIRE: 1 22:22:36 -1139.292424 0.0015 FIRE: 2 22:22:36 -1139.292425 0.0011 FIRE: 3 22:22:36 -1139.292425 0.0007 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: -45.613515 Iterations: 145 Function evaluations: 327 Current VFE: -45.6135148995 Energy of Supercell: -1098.07119503 Unrelaxed Cell Volume: 11155.2521273 Current Relaxed Cell Volume: 10878.0072699 Current Relaxation Volume: 277.244857445 Current Cell: [[ 2.79161855e+01 0.00000000e+00 0.00000000e+00] [-5.54439368e-06 1.97399768e+01 0.00000000e+00] [-5.92858323e-06 -2.30123289e-05 1.97399766e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax FIRE: 0 22:22:44 -1139.292425 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -45.613515 Iterations: 114 Function evaluations: 282 Step Time Energy fmax FIRE: 0 22:22:52 -1139.292425 0.0007 FIRE: 1 22:22:52 -1139.292425 0.0007 FIRE: 2 22:22:52 -1139.292425 0.0006 FIRE: 3 22:22:52 -1139.292426 0.0005 FIRE: 4 22:22:52 -1139.292426 0.0004 FIRE: 5 22:22:52 -1139.292426 0.0002 FIRE: 6 22:22:52 -1139.292426 0.0001 FIRE: 7 22:22:52 -1139.292426 0.0001 FIRE: 8 22:22:52 -1139.292426 0.0002 FIRE: 9 22:22:52 -1139.292426 0.0002 FIRE: 10 22:22:52 -1139.292426 0.0002 FIRE: 11 22:22:52 -1139.292426 0.0002 FIRE: 12 22:22:52 -1139.292426 0.0001 FIRE: 13 22:22:52 -1139.292426 0.0001 FIRE: 14 22:22:52 -1139.292426 0.0001 FIRE: 15 22:22:52 -1139.292426 0.0001 FIRE: 16 22:22:52 -1139.292426 0.0000 FIRE: 17 22:22:52 -1139.292426 0.0000 FIRE: 18 22:22:52 -1139.292426 0.0000 FIRE: 19 22:22:52 -1139.292426 0.0000 Optimization terminated successfully. Current function value: -45.613516 Iterations: 235 Function evaluations: 520 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -45.6135157667 Vacancy Formation Energy (unrelaxed): 4.3922847801 Unrelaxed Cell Volume: 11155.2521273 Relaxed Cell Volume: 10878.0072699 Relaxation Volume: 277.244857445 Relaxed Cell Vector: [27.916204872530578, -8.392538425388378e-06, 19.739970132955364, -4.219097615223794e-06, -4.442242929008546e-06, 19.73997067371878] Unrelaxed Cell Vector: [22.343942075949997, 0.0, 22.343942075949997, 0.0, 0.0, 22.343942075949997] Relaxed Cell: [[ 2.79162049e+01 0.00000000e+00 0.00000000e+00] [-8.39253843e-06 1.97399701e+01 0.00000000e+00] [-4.21909762e-06 -4.44224293e-06 1.97399707e+01]] Unrelaxed Cell: [[22.34394208 0. 0. ] [ 0. 22.34394208 0. ] [ 0. 0. 22.34394208]] Supercell Size: 6 Unrelaxed Cell: [[26.81273049 0. 0. ] [ 0. 26.81273049 0. ] [ 0. 0. 26.81273049]] Unrelaxed Cell Vector: [26.812730491139998, 0.0, 26.812730491139998, 0.0, 0.0, 26.812730491139998] Unrelaxed Cell Energy: -1897.467025 Energy of Unrelaxed Cell With Vacancy: -1897.467025 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:23:06 -1888.682455 0.7595 FIRE: 1 22:23:06 -1888.735300 0.7029 FIRE: 2 22:23:06 -1888.826999 0.6035 FIRE: 3 22:23:06 -1888.938755 0.4837 FIRE: 4 22:23:06 -1889.057146 0.3664 FIRE: 5 22:23:06 -1889.177042 0.2827 FIRE: 6 22:23:06 -1889.297333 0.2660 FIRE: 7 22:23:06 -1889.416562 0.2220 FIRE: 8 22:23:06 -1889.544418 0.1638 FIRE: 9 22:23:06 -1889.677510 0.1476 FIRE: 10 22:23:06 -1889.812305 0.1173 FIRE: 11 22:23:06 -1889.942510 0.1175 FIRE: 12 22:23:06 -1890.061499 0.1108 FIRE: 13 22:23:06 -1890.175813 0.1177 FIRE: 14 22:23:06 -1890.283214 0.1149 FIRE: 15 22:23:06 -1890.373785 0.1132 FIRE: 16 22:23:06 -1890.437545 0.0890 FIRE: 17 22:23:06 -1890.470621 0.0656 FIRE: 18 22:23:06 -1890.479201 0.1045 FIRE: 19 22:23:06 -1890.486657 0.0876 FIRE: 20 22:23:06 -1890.498204 0.0590 FIRE: 21 22:23:06 -1890.509761 0.0332 FIRE: 22 22:23:06 -1890.518942 0.0305 FIRE: 23 22:23:06 -1890.525118 0.0460 FIRE: 24 22:23:06 -1890.528612 0.0547 FIRE: 25 22:23:06 -1890.530524 0.0471 FIRE: 26 22:23:06 -1890.532234 0.0263 FIRE: 27 22:23:06 -1890.533892 0.0194 FIRE: 28 22:23:06 -1890.534267 0.0175 FIRE: 29 22:23:06 -1890.534935 0.0146 FIRE: 30 22:23:06 -1890.535759 0.0139 FIRE: 31 22:23:06 -1890.536591 0.0134 FIRE: 32 22:23:06 -1890.537309 0.0125 FIRE: 33 22:23:06 -1890.537848 0.0119 FIRE: 34 22:23:06 -1890.538197 0.0102 FIRE: 35 22:23:06 -1890.538389 0.0091 FIRE: 36 22:23:06 -1890.538416 0.0077 FIRE: 37 22:23:07 -1890.538430 0.0076 FIRE: 38 22:23:07 -1890.538457 0.0073 FIRE: 39 22:23:07 -1890.538494 0.0068 FIRE: 40 22:23:07 -1890.538537 0.0063 FIRE: 41 22:23:07 -1890.538585 0.0056 FIRE: 42 22:23:07 -1890.538633 0.0050 FIRE: 43 22:23:07 -1890.538679 0.0053 FIRE: 44 22:23:07 -1890.538724 0.0055 FIRE: 45 22:23:07 -1890.538765 0.0055 FIRE: 46 22:23:07 -1890.538800 0.0051 FIRE: 47 22:23:07 -1890.538826 0.0043 FIRE: 48 22:23:07 -1890.538843 0.0027 FIRE: 49 22:23:07 -1890.538852 0.0028 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -64.106716 Iterations: 530 Function evaluations: 925 Current VFE: -64.1067155178 Energy of Supercell: -1897.467025 Unrelaxed Cell Volume: 19276.275676 Current Relaxed Cell Volume: 18897.3246308 Current Relaxation Volume: 378.951045144 Current Cell: [[ 2.38797780e+01 0.00000000e+00 0.00000000e+00] [-6.05282249e-03 2.38797783e+01 0.00000000e+00] [-1.76138246e-05 2.26403947e-03 3.31390266e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:23:37 -1957.181456 6.1357 FIRE: 1 22:23:37 -1960.995415 3.8424 FIRE: 2 22:23:37 -1963.875820 2.3663 FIRE: 3 22:23:37 -1966.135995 1.7333 FIRE: 4 22:23:37 -1967.961508 1.5939 FIRE: 5 22:23:37 -1969.455890 1.4391 FIRE: 6 22:23:37 -1970.672572 1.2365 FIRE: 7 22:23:37 -1971.638073 0.9875 FIRE: 8 22:23:37 -1972.370520 0.6952 FIRE: 9 22:23:37 -1972.883388 0.5953 FIRE: 10 22:23:37 -1973.192895 0.7431 FIRE: 11 22:23:37 -1973.322422 0.8332 FIRE: 12 22:23:38 -1973.388310 0.7584 FIRE: 13 22:23:38 -1973.502281 0.6190 FIRE: 14 22:23:38 -1973.635072 0.4339 FIRE: 15 22:23:38 -1973.756117 0.2466 FIRE: 16 22:23:38 -1973.843681 0.2713 FIRE: 17 22:23:38 -1973.891652 0.2650 FIRE: 18 22:23:38 -1973.909240 0.2295 FIRE: 19 22:23:38 -1973.911511 0.2255 FIRE: 20 22:23:38 -1973.915899 0.2177 FIRE: 21 22:23:38 -1973.922113 0.2064 FIRE: 22 22:23:38 -1973.929757 0.1923 FIRE: 23 22:23:38 -1973.938368 0.1761 FIRE: 24 22:23:38 -1973.947469 0.1587 FIRE: 25 22:23:38 -1973.956623 0.1413 FIRE: 26 22:23:38 -1973.966381 0.1229 FIRE: 27 22:23:38 -1973.976358 0.1260 FIRE: 28 22:23:38 -1973.986224 0.1278 FIRE: 29 22:23:38 -1973.995858 0.1212 FIRE: 30 22:23:38 -1974.005426 0.1291 FIRE: 31 22:23:38 -1974.015251 0.1280 FIRE: 32 22:23:38 -1974.025519 0.1073 FIRE: 33 22:23:38 -1974.036004 0.0789 FIRE: 34 22:23:38 -1974.045991 0.0668 FIRE: 35 22:23:38 -1974.054262 0.0658 FIRE: 36 22:23:38 -1974.058835 0.0426 FIRE: 37 22:23:38 -1974.057407 0.0388 FIRE: 38 22:23:38 -1974.057635 0.0355 FIRE: 39 22:23:38 -1974.058055 0.0329 FIRE: 40 22:23:38 -1974.058602 0.0307 FIRE: 41 22:23:38 -1974.059200 0.0279 FIRE: 42 22:23:38 -1974.059777 0.0244 FIRE: 43 22:23:38 -1974.060283 0.0205 FIRE: 44 22:23:38 -1974.060703 0.0194 FIRE: 45 22:23:38 -1974.061084 0.0245 FIRE: 46 22:23:38 -1974.061449 0.0253 FIRE: 47 22:23:38 -1974.061826 0.0210 FIRE: 48 22:23:38 -1974.062226 0.0153 FIRE: 49 22:23:38 -1974.062611 0.0136 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -82.259107 Iterations: 341 Function evaluations: 652 Current VFE: -82.2591072921 Energy of Supercell: -1897.467025 Unrelaxed Cell Volume: 19276.275676 Current Relaxed Cell Volume: 18798.4638461 Current Relaxation Volume: 477.81182994 Current Cell: [[ 2.36894005e+01 0.00000000e+00 0.00000000e+00] [-2.07856823e-03 2.36894018e+01 0.00000000e+00] [-1.76971521e-05 3.83316641e-03 3.34976389e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:24:02 -1975.333848 0.1319 FIRE: 1 22:24:02 -1975.334775 0.1180 FIRE: 2 22:24:02 -1975.336243 0.0928 FIRE: 3 22:24:02 -1975.337739 0.0606 FIRE: 4 22:24:02 -1975.338941 0.0360 FIRE: 5 22:24:02 -1975.339798 0.0366 FIRE: 6 22:24:02 -1975.340342 0.0293 FIRE: 7 22:24:02 -1975.340575 0.0378 FIRE: 8 22:24:02 -1975.340607 0.0368 FIRE: 9 22:24:02 -1975.340666 0.0350 FIRE: 10 22:24:02 -1975.340748 0.0323 FIRE: 11 22:24:02 -1975.340845 0.0290 FIRE: 12 22:24:03 -1975.340949 0.0250 FIRE: 13 22:24:03 -1975.341051 0.0206 FIRE: 14 22:24:03 -1975.341144 0.0161 FIRE: 15 22:24:03 -1975.341231 0.0110 FIRE: 16 22:24:03 -1975.341305 0.0068 FIRE: 17 22:24:03 -1975.341361 0.0094 FIRE: 18 22:24:03 -1975.341404 0.0128 FIRE: 19 22:24:03 -1975.341441 0.0147 FIRE: 20 22:24:03 -1975.341483 0.0146 FIRE: 21 22:24:03 -1975.341533 0.0124 FIRE: 22 22:24:03 -1975.341586 0.0083 FIRE: 23 22:24:03 -1975.341626 0.0052 FIRE: 24 22:24:03 -1975.341634 0.0029 FIRE: 25 22:24:03 -1975.341637 0.0028 FIRE: 26 22:24:03 -1975.341642 0.0025 FIRE: 27 22:24:03 -1975.341649 0.0024 FIRE: 28 22:24:03 -1975.341657 0.0021 FIRE: 29 22:24:03 -1975.341664 0.0018 FIRE: 30 22:24:03 -1975.341669 0.0014 FIRE: 31 22:24:03 -1975.341673 0.0013 FIRE: 32 22:24:03 -1975.341676 0.0015 FIRE: 33 22:24:03 -1975.341678 0.0015 FIRE: 34 22:24:03 -1975.341679 0.0015 FIRE: 35 22:24:03 -1975.341680 0.0013 FIRE: 36 22:24:03 -1975.341680 0.0012 FIRE: 37 22:24:03 -1975.341681 0.0011 FIRE: 38 22:24:03 -1975.341681 0.0010 FIRE: 39 22:24:03 -1975.341682 0.0008 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: -82.267094 Iterations: 320 Function evaluations: 601 Current VFE: -82.2670935593 Energy of Supercell: -1897.467025 Unrelaxed Cell Volume: 19276.275676 Current Relaxed Cell Volume: 18798.3805469 Current Relaxation Volume: 477.895129042 Current Cell: [[ 2.36883886e+01 0.00000000e+00 0.00000000e+00] [-1.37027045e-05 2.36883888e+01 0.00000000e+00] [-2.85119980e-05 9.57304672e-06 3.35003539e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 22:24:33 -1975.341834 0.0014 FIRE: 1 22:24:33 -1975.341834 0.0012 FIRE: 2 22:24:33 -1975.341835 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: -82.267095 Iterations: 159 Function evaluations: 357 Current VFE: -82.2670951083 Energy of Supercell: -1897.467025 Unrelaxed Cell Volume: 19276.275676 Current Relaxed Cell Volume: 18798.380673 Current Relaxation Volume: 477.895003022 Current Cell: [[ 2.36883879e+01 0.00000000e+00 0.00000000e+00] [-1.69495342e-05 2.36883886e+01 0.00000000e+00] [-4.33459393e-07 1.24612857e-05 3.35003554e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax FIRE: 0 22:24:51 -1975.341835 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -82.267095 Iterations: 121 Function evaluations: 289 Step Time Energy fmax FIRE: 0 22:25:05 -1975.341835 0.0009 FIRE: 1 22:25:05 -1975.341836 0.0009 FIRE: 2 22:25:05 -1975.341836 0.0007 FIRE: 3 22:25:05 -1975.341836 0.0005 FIRE: 4 22:25:05 -1975.341837 0.0004 FIRE: 5 22:25:05 -1975.341837 0.0005 FIRE: 6 22:25:05 -1975.341837 0.0005 FIRE: 7 22:25:05 -1975.341837 0.0004 FIRE: 8 22:25:05 -1975.341837 0.0004 FIRE: 9 22:25:05 -1975.341837 0.0004 FIRE: 10 22:25:05 -1975.341837 0.0003 FIRE: 11 22:25:05 -1975.341837 0.0003 FIRE: 12 22:25:05 -1975.341837 0.0002 FIRE: 13 22:25:05 -1975.341837 0.0002 FIRE: 14 22:25:05 -1975.341837 0.0002 FIRE: 15 22:25:05 -1975.341837 0.0001 FIRE: 16 22:25:05 -1975.341837 0.0001 FIRE: 17 22:25:05 -1975.341837 0.0001 FIRE: 18 22:25:05 -1975.341837 0.0001 FIRE: 19 22:25:05 -1975.341837 0.0001 Optimization terminated successfully. Current function value: -82.267097 Iterations: 195 Function evaluations: 449 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -82.2670968026 Vacancy Formation Energy (unrelaxed): 4.3922847801 Unrelaxed Cell Volume: 19276.275676 Relaxed Cell Volume: 18798.380673 Relaxation Volume: 477.895003022 Relaxed Cell Vector: [23.688392642508745, -1.6680791591408683e-05, 23.688392135223914, -4.513227974936769e-07, 1.2188377855309347e-05, 33.50034354580622] Unrelaxed Cell Vector: [26.812730491139998, 0.0, 26.812730491139998, 0.0, 0.0, 26.812730491139998] Relaxed Cell: [[ 2.36883926e+01 0.00000000e+00 0.00000000e+00] [-1.66807916e-05 2.36883921e+01 0.00000000e+00] [-4.51322797e-07 1.21883779e-05 3.35003435e+01]] Unrelaxed Cell: [[26.81273049 0. 0. ] [ 0. 26.81273049 0. ] [ 0. 0. 26.81273049]] Supercell Size: 7 Unrelaxed Cell: [[31.28151891 0. 0. ] [ 0. 31.28151891 0. ] [ 0. 0. 31.28151891]] Unrelaxed Cell Vector: [31.28151890633, 0.0, 31.28151890633, 0.0, 0.0, 31.28151890633] Unrelaxed Cell Energy: -3013.10735915 Energy of Unrelaxed Cell With Vacancy: -3013.10735915 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:25:27 -3004.322790 0.7595 FIRE: 1 22:25:27 -3004.375634 0.7029 FIRE: 2 22:25:27 -3004.467333 0.6035 FIRE: 3 22:25:27 -3004.579089 0.4837 FIRE: 4 22:25:27 -3004.697480 0.3664 FIRE: 5 22:25:27 -3004.817375 0.2827 FIRE: 6 22:25:27 -3004.937663 0.2660 FIRE: 7 22:25:27 -3005.056884 0.2220 FIRE: 8 22:25:27 -3005.184725 0.1638 FIRE: 9 22:25:28 -3005.317793 0.1476 FIRE: 10 22:25:28 -3005.452568 0.1174 FIRE: 11 22:25:28 -3005.583039 0.1175 FIRE: 12 22:25:28 -3005.704376 0.1113 FIRE: 13 22:25:28 -3005.829305 0.1184 FIRE: 14 22:25:28 -3005.966301 0.1184 FIRE: 15 22:25:28 -3006.112695 0.1187 FIRE: 16 22:25:28 -3006.255396 0.1102 FIRE: 17 22:25:28 -3006.382386 0.1151 FIRE: 18 22:25:28 -3006.492202 0.1060 FIRE: 19 22:25:28 -3006.590447 0.0828 FIRE: 20 22:25:28 -3006.683412 0.0752 FIRE: 21 22:25:28 -3006.774715 0.0674 FIRE: 22 22:25:28 -3006.861641 0.0498 FIRE: 23 22:25:28 -3006.936537 0.0386 FIRE: 24 22:25:28 -3006.992761 0.0332 FIRE: 25 22:25:28 -3007.027504 0.0291 FIRE: 26 22:25:28 -3007.041210 0.0364 FIRE: 27 22:25:28 -3007.048185 0.0237 FIRE: 28 22:25:28 -3007.054706 0.0228 FIRE: 29 22:25:28 -3007.058112 0.0198 FIRE: 30 22:25:28 -3007.062065 0.0338 FIRE: 31 22:25:28 -3007.068263 0.0270 FIRE: 32 22:25:28 -3007.072181 0.0403 FIRE: 33 22:25:28 -3007.073055 0.0123 FIRE: 34 22:25:28 -3007.073033 0.0327 FIRE: 35 22:25:28 -3007.073184 0.0267 FIRE: 36 22:25:28 -3007.073393 0.0159 FIRE: 37 22:25:28 -3007.073544 0.0068 FIRE: 38 22:25:28 -3007.073601 0.0132 FIRE: 39 22:25:28 -3007.073612 0.0129 FIRE: 40 22:25:28 -3007.073632 0.0123 FIRE: 41 22:25:28 -3007.073659 0.0113 FIRE: 42 22:25:28 -3007.073693 0.0102 FIRE: 43 22:25:28 -3007.073730 0.0088 FIRE: 44 22:25:28 -3007.073768 0.0074 FIRE: 45 22:25:28 -3007.073809 0.0061 FIRE: 46 22:25:28 -3007.073855 0.0048 FIRE: 47 22:25:28 -3007.073911 0.0057 FIRE: 48 22:25:29 -3007.073981 0.0068 FIRE: 49 22:25:29 -3007.074069 0.0068 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -88.929400 Iterations: 251 Function evaluations: 502 Current VFE: -88.9293998488 Energy of Supercell: -3013.10735915 Unrelaxed Cell Volume: 30610.0118373 Current Relaxed Cell Volume: 30108.0582824 Current Relaxation Volume: 501.953554923 Current Cell: [[ 3.84336620e+01 0.00000000e+00 0.00000000e+00] [ 4.73382259e-04 2.79888778e+01 0.00000000e+00] [ 6.94875666e-04 -2.42874292e-04 2.79888784e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:26:02 -3097.644474 7.4360 FIRE: 1 22:26:02 -3103.443372 5.0217 FIRE: 2 22:26:02 -3108.283185 3.3807 FIRE: 3 22:26:02 -3112.434876 2.3306 FIRE: 4 22:26:02 -3116.065110 2.2566 FIRE: 5 22:26:02 -3119.275680 2.1596 FIRE: 6 22:26:02 -3122.128567 2.0370 FIRE: 7 22:26:02 -3124.661487 1.8884 FIRE: 8 22:26:02 -3126.901044 1.7135 FIRE: 9 22:26:02 -3128.865048 1.5151 FIRE: 10 22:26:02 -3130.567560 1.2973 FIRE: 11 22:26:02 -3132.021529 1.0650 FIRE: 12 22:26:02 -3133.240557 0.8230 FIRE: 13 22:26:02 -3134.238713 0.5914 FIRE: 14 22:26:02 -3135.031179 0.5585 FIRE: 15 22:26:02 -3135.633941 0.6316 FIRE: 16 22:26:02 -3136.064205 0.6243 FIRE: 17 22:26:02 -3136.340148 0.5436 FIRE: 18 22:26:02 -3136.479853 0.5094 FIRE: 19 22:26:02 -3136.500301 0.6391 FIRE: 20 22:26:02 -3136.762744 0.4551 FIRE: 21 22:26:02 -3137.028138 0.1860 FIRE: 22 22:26:02 -3137.117923 0.2221 FIRE: 23 22:26:03 -3137.132126 0.1984 FIRE: 24 22:26:03 -3137.155212 0.1587 FIRE: 25 22:26:03 -3137.179219 0.1165 FIRE: 26 22:26:03 -3137.197677 0.1145 FIRE: 27 22:26:03 -3137.209221 0.1553 FIRE: 28 22:26:03 -3137.217539 0.1747 FIRE: 29 22:26:03 -3137.226944 0.1687 FIRE: 30 22:26:03 -3137.240355 0.1351 FIRE: 31 22:26:03 -3137.256190 0.0759 FIRE: 32 22:26:03 -3137.270271 0.0558 FIRE: 33 22:26:03 -3137.280041 0.0646 FIRE: 34 22:26:03 -3137.286254 0.0705 FIRE: 35 22:26:03 -3137.288972 0.0497 FIRE: 36 22:26:03 -3137.290060 0.0468 FIRE: 37 22:26:03 -3137.291901 0.0412 FIRE: 38 22:26:03 -3137.293952 0.0337 FIRE: 39 22:26:03 -3137.295659 0.0253 FIRE: 40 22:26:03 -3137.296678 0.0173 FIRE: 41 22:26:03 -3137.297035 0.0195 FIRE: 42 22:26:03 -3137.297073 0.0192 FIRE: 43 22:26:03 -3137.297145 0.0185 FIRE: 44 22:26:03 -3137.297247 0.0175 FIRE: 45 22:26:03 -3137.297372 0.0163 FIRE: 46 22:26:03 -3137.297511 0.0148 FIRE: 47 22:26:03 -3137.297656 0.0150 FIRE: 48 22:26:03 -3137.297800 0.0159 FIRE: 49 22:26:03 -3137.297953 0.0168 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -133.401803 Iterations: 202 Function evaluations: 428 Current VFE: -133.401802938 Energy of Supercell: -3013.10735915 Unrelaxed Cell Volume: 30610.0118373 Current Relaxed Cell Volume: 29852.2135457 Current Relaxation Volume: 757.798291677 Current Cell: [[ 3.90812215e+01 0.00000000e+00 0.00000000e+00] [ 4.83745068e-04 2.76378464e+01 0.00000000e+00] [ 6.69512732e-04 -2.51320643e-04 2.76378471e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:26:23 -3142.116877 0.1812 FIRE: 1 22:26:23 -3142.118877 0.1618 FIRE: 2 22:26:23 -3142.122040 0.1267 FIRE: 3 22:26:23 -3142.125248 0.0821 FIRE: 4 22:26:23 -3142.127780 0.0480 FIRE: 5 22:26:23 -3142.129543 0.0518 FIRE: 6 22:26:23 -3142.130710 0.0456 FIRE: 7 22:26:23 -3142.131409 0.0606 FIRE: 8 22:26:23 -3142.131855 0.0738 FIRE: 9 22:26:24 -3142.131973 0.0709 FIRE: 10 22:26:24 -3142.132192 0.0655 FIRE: 11 22:26:24 -3142.132488 0.0577 FIRE: 12 22:26:24 -3142.132825 0.0481 FIRE: 13 22:26:24 -3142.133171 0.0374 FIRE: 14 22:26:24 -3142.133497 0.0264 FIRE: 15 22:26:24 -3142.133784 0.0159 FIRE: 16 22:26:24 -3142.134047 0.0119 FIRE: 17 22:26:24 -3142.134269 0.0098 FIRE: 18 22:26:24 -3142.134437 0.0100 FIRE: 19 22:26:24 -3142.134556 0.0185 FIRE: 20 22:26:24 -3142.134655 0.0246 FIRE: 21 22:26:24 -3142.134784 0.0267 FIRE: 22 22:26:24 -3142.134976 0.0236 FIRE: 23 22:26:24 -3142.135200 0.0155 FIRE: 24 22:26:24 -3142.135382 0.0081 FIRE: 25 22:26:24 -3142.135470 0.0094 FIRE: 26 22:26:24 -3142.135482 0.0085 FIRE: 27 22:26:24 -3142.135503 0.0067 FIRE: 28 22:26:24 -3142.135527 0.0044 FIRE: 29 22:26:24 -3142.135548 0.0033 FIRE: 30 22:26:24 -3142.135565 0.0027 FIRE: 31 22:26:24 -3142.135575 0.0033 FIRE: 32 22:26:24 -3142.135581 0.0040 FIRE: 33 22:26:24 -3142.135583 0.0038 FIRE: 34 22:26:24 -3142.135583 0.0037 FIRE: 35 22:26:24 -3142.135584 0.0035 FIRE: 36 22:26:24 -3142.135586 0.0033 FIRE: 37 22:26:24 -3142.135587 0.0029 FIRE: 38 22:26:24 -3142.135589 0.0025 FIRE: 39 22:26:24 -3142.135591 0.0020 FIRE: 40 22:26:24 -3142.135592 0.0017 FIRE: 41 22:26:24 -3142.135594 0.0017 FIRE: 42 22:26:24 -3142.135595 0.0015 FIRE: 43 22:26:24 -3142.135596 0.0013 FIRE: 44 22:26:24 -3142.135597 0.0009 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: -133.420602 Iterations: 579 Function evaluations: 989 Current VFE: -133.420601884 Energy of Supercell: -3013.10735915 Unrelaxed Cell Volume: 30610.0118373 Current Relaxed Cell Volume: 29852.0938787 Current Relaxation Volume: 757.917958588 Current Cell: [[ 3.90842077e+01 0.00000000e+00 0.00000000e+00] [ 8.69807724e-07 2.76367359e+01 0.00000000e+00] [-8.73662601e-07 -2.06076856e-07 2.76367352e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 22:27:18 -3142.135676 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -133.420602 Iterations: 117 Function evaluations: 291 Step Time Energy fmax FIRE: 0 22:27:35 -3142.135676 0.0009 FIRE: 1 22:27:35 -3142.135677 0.0007 FIRE: 2 22:27:35 -3142.135677 0.0004 FIRE: 3 22:27:35 -3142.135678 0.0004 FIRE: 4 22:27:35 -3142.135678 0.0005 FIRE: 5 22:27:35 -3142.135679 0.0006 FIRE: 6 22:27:35 -3142.135680 0.0005 FIRE: 7 22:27:35 -3142.135680 0.0003 FIRE: 8 22:27:35 -3142.135681 0.0004 FIRE: 9 22:27:35 -3142.135681 0.0005 FIRE: 10 22:27:35 -3142.135681 0.0004 FIRE: 11 22:27:35 -3142.135681 0.0004 FIRE: 12 22:27:35 -3142.135681 0.0003 FIRE: 13 22:27:35 -3142.135681 0.0002 FIRE: 14 22:27:35 -3142.135681 0.0002 FIRE: 15 22:27:35 -3142.135681 0.0002 FIRE: 16 22:27:35 -3142.135681 0.0002 FIRE: 17 22:27:35 -3142.135681 0.0001 FIRE: 18 22:27:35 -3142.135682 0.0001 FIRE: 19 22:27:35 -3142.135682 0.0001 Optimization terminated successfully. Current function value: -133.420607 Iterations: 208 Function evaluations: 457 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -133.420607199 Vacancy Formation Energy (unrelaxed): 4.39228478011 Unrelaxed Cell Volume: 30610.0118373 Relaxed Cell Volume: 29852.0938787 Relaxation Volume: 757.917958588 Relaxed Cell Vector: [39.084207179079925, 8.743703281763853e-07, 27.63673591673176, -8.695067899929806e-07, -2.124627303858711e-07, 27.63673540890665] Unrelaxed Cell Vector: [31.28151890633, 0.0, 31.28151890633, 0.0, 0.0, 31.28151890633] Relaxed Cell: [[ 3.90842072e+01 0.00000000e+00 0.00000000e+00] [ 8.74370328e-07 2.76367359e+01 0.00000000e+00] [-8.69506790e-07 -2.12462730e-07 2.76367354e+01]] Unrelaxed Cell: [[31.28151891 0. 0. ] [ 0. 31.28151891 0. ] [ 0. 0. 31.28151891]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [4.392284780101818, 4.39228478009818, 4.392284780109094] Formation Energy By Size: [-45.61351576674633, -82.26709680257318, -133.4206071987187] Relaxation Volume By Size: [277.2448574449736, 477.8950030221022, 757.9179585875645] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [4.39228478 4.39228478] Fitting Results: (array([4.39228478e+00, 1.07928501e-09]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [-45.61351577 -82.2670968 ] Fitting Results: (array([ -132.6154224 , 10875.23832931]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [277.24485744 477.89500302] Fitting Results: (array([ 753.51333486, -59533.55967673]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [4.39228478 4.39228478] Fitting Results: (array([ 4.39228478e+00, -6.36691661e-09]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [ -82.2670968 -133.4206072] Fitting Results: (array([ -220.42185323, 29841.42738763]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [477.89500302 757.91795859] Fitting Results: (array([ 1234.17747357, -163357.01363728]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [4.39228478 4.39228478 4.39228478] Fitting Results: (array([ 4.39228478e+00, -1.08184818e-09]), array([4.60973159e-23]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [ -45.61351577 -82.2670968 -133.4206072 ] Fitting Results: (array([ -171.97883213, 16380.44009047]), array([299.04523939]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [277.24485744 477.89500302 757.91795859] Fitting Results: (array([ 968.99390109, -89669.76995256]), array([8961.23131469]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [4.39228478 4.39228478 4.39228478] Fitting Results: (array([ 4.39228478e+00, -4.63042506e-08, 1.92783729e-07]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [ -45.61351577 -82.2670968 -133.4206072 ] Fitting Results: (array([-3.12476982e+02, 1.31562345e+05, -4.91022059e+05]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [277.24485744 477.89500302 757.91795859] Fitting Results: (array([ 1.73809955e+03, -7.20190913e+05, 2.68792038e+06]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [4.39228478 4.39228478 4.39228478] Fitting Results: (array([ 4.39228478e+00, -2.45852133e-08, 4.51934488e-07]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [ -45.61351577 -82.2670968 -133.4206072 ] Fitting Results: (array([-2.87217347e+02, 7.62437428e+04, -1.15108160e+06]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [277.24485744 477.89500302 757.91795859] Fitting Results: (array([ 1.59982493e+03, -4.17369491e+05, 6.30117453e+06]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [4.39228478 4.39228478 4.39228478] Fitting Results: (array([ 4.39228478e+00, -1.74168320e-08, 1.46452601e-06]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [ -45.61351577 -82.2670968 -133.4206072 ] Fitting Results: (array([-2.70769577e+02, 5.79858052e+04, -3.73016218e+06]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [277.24485744 477.89500302 757.91795859] Fitting Results: (array([ 1.50978764e+03, -3.17423099e+05, 2.04194064e+07]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])] Unrelaxed Formation Energy Fits By Size: [list([4.392284780093184, 4.392284780127657]) list([4.392284780108638]) list([4.392284780163798]) list([4.39228478015388]) list([4.392284780147424])] Formation Energy Fits By Size: [list([-132.61542240123643, -220.4218532268087]) list([-171.97883212812226]) list([-312.4769823181343]) list([-287.2173466078031]) list([-270.7695773240403])] Relaxation Volume Fits By Size: [list([753.5133348588171, 1234.177473565044]) list([968.9939010886379]) list([1738.0995544667317]) list([1599.8249323395853]) list([1509.7876448415484])] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 4.392284780127657 "source-unit" "eV" "source-std-uncert-value" 5.31520845482655e-06 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 4.46878841519 "source-unit" "angstrom" } "host-b" { "source-value" 4.46878841519 "source-unit" "angstrom" } "host-c" { "source-value" 4.46878841519 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "K" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.392284780100504 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.46878841519 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.46878841519 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.46878841519 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "K" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" -220.4218532268087 "source-unit" "eV" "source-std-uncert-value" 92.05512909132572 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 4.46878841519 "source-unit" "angstrom" } "host-b" { "source-value" 4.46878841519 "source-unit" "angstrom" } "host-c" { "source-value" 4.46878841519 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "K" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.392284780100504 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.46878841519 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.46878841519 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.46878841519 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "K" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1234.177473565044 "source-unit" "angstrom^3" "source-std-uncert-value" 503.92208090172073 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 4.46878841519 "source-unit" "angstrom" } "host-b" { "source-value" 4.46878841519 "source-unit" "angstrom" } "host-c" { "source-value" 4.46878841519 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "K" ] } } ]