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: Cu fcc Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_Cu__MO_151002396060_001 [3.6073526814599997] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.42941073 0. 0. ] [ 0. 14.42941073 0. ] [ 0. 0. 14.42941073]] Unrelaxed Cell Vector: [14.429410725839999, 0.0, 14.429410725839999, 0.0, 0.0, 14.429410725839999] Unrelaxed Cell Energy: -904.943526811 Energy of Unrelaxed Cell With Vacancy: -904.943526811 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:20:22 -897.873656 0.7646 FIRE: 1 22:20:22 -897.943698 0.6573 FIRE: 2 22:20:22 -898.044489 0.4588 FIRE: 3 22:20:22 -898.122994 0.1999 FIRE: 4 22:20:22 -898.147952 0.1588 FIRE: 5 22:20:22 -898.150157 0.1532 FIRE: 6 22:20:22 -898.154207 0.1424 FIRE: 7 22:20:22 -898.159457 0.1267 FIRE: 8 22:20:22 -898.165110 0.1070 FIRE: 9 22:20:22 -898.170389 0.0844 FIRE: 10 22:20:22 -898.174721 0.0601 FIRE: 11 22:20:22 -898.177894 0.0551 FIRE: 12 22:20:22 -898.180303 0.0731 FIRE: 13 22:20:22 -898.182292 0.0835 FIRE: 14 22:20:22 -898.184401 0.0827 FIRE: 15 22:20:22 -898.186890 0.0682 FIRE: 16 22:20:22 -898.189273 0.0389 FIRE: 17 22:20:22 -898.190302 0.0227 FIRE: 18 22:20:22 -898.190375 0.0222 FIRE: 19 22:20:23 -898.190513 0.0212 FIRE: 20 22:20:23 -898.190705 0.0198 FIRE: 21 22:20:23 -898.190936 0.0180 FIRE: 22 22:20:23 -898.191186 0.0159 FIRE: 23 22:20:23 -898.191439 0.0136 FIRE: 24 22:20:23 -898.191678 0.0111 FIRE: 25 22:20:23 -898.191910 0.0091 FIRE: 26 22:20:23 -898.192117 0.0082 FIRE: 27 22:20:23 -898.192279 0.0068 FIRE: 28 22:20:23 -898.192385 0.0049 FIRE: 29 22:20:23 -898.192428 0.0055 FIRE: 30 22:20:23 -898.192432 0.0054 FIRE: 31 22:20:23 -898.192439 0.0053 FIRE: 32 22:20:23 -898.192449 0.0051 FIRE: 33 22:20:23 -898.192461 0.0048 FIRE: 34 22:20:23 -898.192475 0.0045 FIRE: 35 22:20:23 -898.192490 0.0041 FIRE: 36 22:20:23 -898.192504 0.0036 FIRE: 37 22:20:23 -898.192519 0.0031 FIRE: 38 22:20:23 -898.192533 0.0025 FIRE: 39 22:20:23 -898.192545 0.0022 FIRE: 40 22:20:23 -898.192554 0.0028 FIRE: 41 22:20:23 -898.192562 0.0031 FIRE: 42 22:20:23 -898.192568 0.0031 FIRE: 43 22:20:23 -898.192574 0.0027 FIRE: 44 22:20:23 -898.192582 0.0022 FIRE: 45 22:20:23 -898.192590 0.0019 FIRE: 46 22:20:23 -898.192595 0.0018 FIRE: 47 22:20:23 -898.192595 0.0025 FIRE: 48 22:20:23 -898.192595 0.0024 FIRE: 49 22:20:23 -898.192596 0.0022 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.215309 Iterations: 255 Function evaluations: 517 Current VFE: 3.21530880124 Energy of Supercell: -904.943526811 Unrelaxed Cell Volume: 3004.31721737 Current Relaxed Cell Volume: 3002.13642394 Current Relaxation Volume: 2.18079343351 Current Cell: [[ 1.44259210e+01 0.00000000e+00 0.00000000e+00] [ 3.62564154e-05 1.44259180e+01 0.00000000e+00] [-3.46331654e-05 -3.33623257e-05 1.44259165e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:20:54 -898.193282 0.0013 FIRE: 1 22:20:54 -898.193283 0.0012 FIRE: 2 22:20:54 -898.193284 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.215307 Iterations: 262 Function evaluations: 502 Current VFE: 3.21530679515 Energy of Supercell: -904.943526811 Unrelaxed Cell Volume: 3004.31721737 Current Relaxed Cell Volume: 3002.13702269 Current Relaxation Volume: 2.18019468165 Current Cell: [[ 1.44259197e+01 0.00000000e+00 0.00000000e+00] [-2.51518455e-07 1.44259185e+01 0.00000000e+00] [ 2.29976498e-07 -5.51454010e-07 1.44259201e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:21:24 -898.193284 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.215307 Iterations: 104 Function evaluations: 269 Step Time Energy fmax FIRE: 0 22:21:40 -898.193284 0.0009 FIRE: 1 22:21:40 -898.193285 0.0008 FIRE: 2 22:21:40 -898.193285 0.0006 FIRE: 3 22:21:40 -898.193286 0.0005 FIRE: 4 22:21:40 -898.193287 0.0003 FIRE: 5 22:21:40 -898.193287 0.0002 FIRE: 6 22:21:40 -898.193287 0.0002 FIRE: 7 22:21:40 -898.193287 0.0002 FIRE: 8 22:21:40 -898.193287 0.0002 FIRE: 9 22:21:40 -898.193287 0.0002 FIRE: 10 22:21:40 -898.193287 0.0002 FIRE: 11 22:21:40 -898.193287 0.0001 FIRE: 12 22:21:40 -898.193287 0.0001 FIRE: 13 22:21:40 -898.193287 0.0001 FIRE: 14 22:21:40 -898.193287 0.0001 FIRE: 15 22:21:40 -898.193287 0.0001 FIRE: 16 22:21:40 -898.193287 0.0001 FIRE: 17 22:21:40 -898.193287 0.0001 FIRE: 18 22:21:40 -898.193287 0.0001 FIRE: 19 22:21:40 -898.193287 0.0001 Optimization terminated successfully. Current function value: 3.215304 Iterations: 201 Function evaluations: 453 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 3.21530395749 Vacancy Formation Energy (unrelaxed): 3.53493565161 Unrelaxed Cell Volume: 3004.31721737 Relaxed Cell Volume: 3002.13702269 Relaxation Volume: 2.18019468165 Relaxed Cell Vector: [14.425921030447114, -2.578534328278791e-07, 14.425922119652956, 2.3382443729100067e-07, -5.442453416624518e-07, 14.425922469098918] Unrelaxed Cell Vector: [14.429410725839999, 0.0, 14.429410725839999, 0.0, 0.0, 14.429410725839999] Relaxed Cell: [[ 1.44259210e+01 0.00000000e+00 0.00000000e+00] [-2.57853433e-07 1.44259221e+01 0.00000000e+00] [ 2.33824437e-07 -5.44245342e-07 1.44259225e+01]] Unrelaxed Cell: [[14.42941073 0. 0. ] [ 0. 14.42941073 0. ] [ 0. 0. 14.42941073]] Supercell Size: 5 Unrelaxed Cell: [[18.03676341 0. 0. ] [ 0. 18.03676341 0. ] [ 0. 0. 18.03676341]] Unrelaxed Cell Vector: [18.036763407299997, 0.0, 18.036763407299997, 0.0, 0.0, 18.036763407299997] Unrelaxed Cell Energy: -1767.4678258 Energy of Unrelaxed Cell With Vacancy: -1767.4678258 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:22:09 -1760.397954 0.7646 FIRE: 1 22:22:09 -1760.467999 0.6573 FIRE: 2 22:22:09 -1760.568797 0.4588 FIRE: 3 22:22:09 -1760.647319 0.2000 FIRE: 4 22:22:09 -1760.672339 0.1590 FIRE: 5 22:22:09 -1760.674555 0.1534 FIRE: 6 22:22:09 -1760.678626 0.1425 FIRE: 7 22:22:09 -1760.683907 0.1269 FIRE: 8 22:22:09 -1760.689598 0.1072 FIRE: 9 22:22:09 -1760.694920 0.0845 FIRE: 10 22:22:10 -1760.699291 0.0601 FIRE: 11 22:22:10 -1760.702485 0.0553 FIRE: 12 22:22:10 -1760.704880 0.0733 FIRE: 13 22:22:10 -1760.706804 0.0835 FIRE: 14 22:22:10 -1760.708797 0.0826 FIRE: 15 22:22:10 -1760.711159 0.0678 FIRE: 16 22:22:10 -1760.713519 0.0384 FIRE: 17 22:22:10 -1760.714824 0.0229 FIRE: 18 22:22:10 -1760.714925 0.0225 FIRE: 19 22:22:10 -1760.715118 0.0215 FIRE: 20 22:22:10 -1760.715387 0.0202 FIRE: 21 22:22:10 -1760.715710 0.0185 FIRE: 22 22:22:10 -1760.716062 0.0165 FIRE: 23 22:22:10 -1760.716417 0.0143 FIRE: 24 22:22:10 -1760.716755 0.0119 FIRE: 25 22:22:10 -1760.717087 0.0093 FIRE: 26 22:22:11 -1760.717389 0.0091 FIRE: 27 22:22:11 -1760.717642 0.0092 FIRE: 28 22:22:11 -1760.717835 0.0084 FIRE: 29 22:22:11 -1760.717969 0.0084 FIRE: 30 22:22:11 -1760.718050 0.0112 FIRE: 31 22:22:11 -1760.718089 0.0122 FIRE: 32 22:22:11 -1760.718101 0.0120 FIRE: 33 22:22:11 -1760.718124 0.0116 FIRE: 34 22:22:11 -1760.718157 0.0109 FIRE: 35 22:22:11 -1760.718198 0.0101 FIRE: 36 22:22:11 -1760.718243 0.0090 FIRE: 37 22:22:11 -1760.718291 0.0079 FIRE: 38 22:22:11 -1760.718339 0.0067 FIRE: 39 22:22:11 -1760.718389 0.0057 FIRE: 40 22:22:11 -1760.718436 0.0050 FIRE: 41 22:22:11 -1760.718477 0.0041 FIRE: 42 22:22:11 -1760.718508 0.0027 FIRE: 43 22:22:11 -1760.718526 0.0022 FIRE: 44 22:22:12 -1760.718533 0.0024 FIRE: 45 22:22:12 -1760.718534 0.0024 FIRE: 46 22:22:12 -1760.718536 0.0024 FIRE: 47 22:22:12 -1760.718539 0.0023 FIRE: 48 22:22:12 -1760.718544 0.0022 FIRE: 49 22:22:12 -1760.718549 0.0021 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.213985 Iterations: 299 Function evaluations: 560 Current VFE: 3.21398458354 Energy of Supercell: -1767.4678258 Unrelaxed Cell Volume: 5867.80706518 Current Relaxed Cell Volume: 5865.62856069 Current Relaxation Volume: 2.17850449543 Current Cell: [[1.80345328e+01 0.00000000e+00 0.00000000e+00] [1.00524879e-05 1.80345283e+01 0.00000000e+00] [4.51447025e-05 3.27655284e-05 1.80345319e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:23:11 -1760.718906 0.0020 FIRE: 1 22:23:11 -1760.718910 0.0019 FIRE: 2 22:23:11 -1760.718919 0.0018 FIRE: 3 22:23:11 -1760.718929 0.0015 FIRE: 4 22:23:11 -1760.718939 0.0012 FIRE: 5 22:23:11 -1760.718948 0.0009 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.213942 Iterations: 194 Function evaluations: 404 Current VFE: 3.21394239005 Energy of Supercell: -1767.4678258 Unrelaxed Cell Volume: 5867.80706518 Current Relaxed Cell Volume: 5865.62871303 Current Relaxation Volume: 2.17835215484 Current Cell: [[1.80345324e+01 0.00000000e+00 0.00000000e+00] [2.08321650e-05 1.80345282e+01 0.00000000e+00] [1.66350594e-06 4.68184607e-06 1.80345329e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:23:49 -1760.718948 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.213942 Iterations: 175 Function evaluations: 371 Step Time Energy fmax FIRE: 0 22:24:25 -1760.718948 0.0009 FIRE: 1 22:24:25 -1760.718949 0.0009 FIRE: 2 22:24:25 -1760.718951 0.0009 FIRE: 3 22:24:26 -1760.718955 0.0008 FIRE: 4 22:24:26 -1760.718959 0.0007 FIRE: 5 22:24:26 -1760.718963 0.0007 FIRE: 6 22:24:26 -1760.718968 0.0006 FIRE: 7 22:24:26 -1760.718972 0.0005 FIRE: 8 22:24:26 -1760.718976 0.0004 FIRE: 9 22:24:26 -1760.718980 0.0003 FIRE: 10 22:24:26 -1760.718982 0.0002 FIRE: 11 22:24:26 -1760.718982 0.0002 FIRE: 12 22:24:26 -1760.718982 0.0002 FIRE: 13 22:24:26 -1760.718982 0.0002 FIRE: 14 22:24:26 -1760.718982 0.0001 FIRE: 15 22:24:26 -1760.718982 0.0001 FIRE: 16 22:24:26 -1760.718982 0.0001 FIRE: 17 22:24:26 -1760.718982 0.0001 FIRE: 18 22:24:26 -1760.718982 0.0001 FIRE: 19 22:24:26 -1760.718982 0.0001 Optimization terminated successfully. Current function value: 3.213908 Iterations: 246 Function evaluations: 520 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 3.21390783052 Vacancy Formation Energy (unrelaxed): 3.53493565159 Unrelaxed Cell Volume: 5867.80706518 Relaxed Cell Volume: 5865.62871303 Relaxation Volume: 2.17835215484 Relaxed Cell Vector: [18.03452406406874, 7.263793652766226e-07, 18.03452625609372, 1.9342260941042016e-06, 6.5463722690669705e-06, 18.03452419928238] Unrelaxed Cell Vector: [18.036763407299997, 0.0, 18.036763407299997, 0.0, 0.0, 18.036763407299997] Relaxed Cell: [[1.80345241e+01 0.00000000e+00 0.00000000e+00] [7.26379365e-07 1.80345263e+01 0.00000000e+00] [1.93422609e-06 6.54637227e-06 1.80345242e+01]] Unrelaxed Cell: [[18.03676341 0. 0. ] [ 0. 18.03676341 0. ] [ 0. 0. 18.03676341]] Supercell Size: 6 Unrelaxed Cell: [[21.64411609 0. 0. ] [ 0. 21.64411609 0. ] [ 0. 0. 21.64411609]] Unrelaxed Cell Vector: [21.644116088759997, 0.0, 21.644116088759997, 0.0, 0.0, 21.644116088759997] Unrelaxed Cell Energy: -3054.18440298 Energy of Unrelaxed Cell With Vacancy: -3054.18440298 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:25:21 -3047.114532 0.7646 FIRE: 1 22:25:21 -3047.184576 0.6573 FIRE: 2 22:25:21 -3047.285374 0.4588 FIRE: 3 22:25:21 -3047.363894 0.2000 FIRE: 4 22:25:21 -3047.388911 0.1590 FIRE: 5 22:25:21 -3047.391126 0.1534 FIRE: 6 22:25:21 -3047.395196 0.1425 FIRE: 7 22:25:21 -3047.400476 0.1269 FIRE: 8 22:25:21 -3047.406167 0.1072 FIRE: 9 22:25:21 -3047.411489 0.0845 FIRE: 10 22:25:21 -3047.415862 0.0601 FIRE: 11 22:25:22 -3047.419061 0.0553 FIRE: 12 22:25:22 -3047.421469 0.0733 FIRE: 13 22:25:22 -3047.423415 0.0836 FIRE: 14 22:25:22 -3047.425437 0.0826 FIRE: 15 22:25:22 -3047.427829 0.0679 FIRE: 16 22:25:22 -3047.430197 0.0385 FIRE: 17 22:25:22 -3047.431449 0.0227 FIRE: 18 22:25:22 -3047.431545 0.0222 FIRE: 19 22:25:22 -3047.431729 0.0213 FIRE: 20 22:25:23 -3047.431985 0.0199 FIRE: 21 22:25:23 -3047.432293 0.0182 FIRE: 22 22:25:23 -3047.432632 0.0162 FIRE: 23 22:25:23 -3047.432977 0.0139 FIRE: 24 22:25:23 -3047.433309 0.0115 FIRE: 25 22:25:23 -3047.433642 0.0089 FIRE: 26 22:25:23 -3047.433958 0.0082 FIRE: 27 22:25:23 -3047.434237 0.0074 FIRE: 28 22:25:23 -3047.434470 0.0063 FIRE: 29 22:25:24 -3047.434654 0.0079 FIRE: 30 22:25:24 -3047.434793 0.0106 FIRE: 31 22:25:24 -3047.434899 0.0119 FIRE: 32 22:25:24 -3047.434996 0.0113 FIRE: 33 22:25:24 -3047.435120 0.0145 FIRE: 34 22:25:24 -3047.435286 0.0150 FIRE: 35 22:25:24 -3047.435457 0.0111 FIRE: 36 22:25:24 -3047.435542 0.0040 FIRE: 37 22:25:24 -3047.435553 0.0038 FIRE: 38 22:25:24 -3047.435573 0.0033 FIRE: 39 22:25:24 -3047.435598 0.0026 FIRE: 40 22:25:25 -3047.435623 0.0022 FIRE: 41 22:25:25 -3047.435645 0.0019 FIRE: 42 22:25:25 -3047.435664 0.0020 FIRE: 43 22:25:25 -3047.435680 0.0021 FIRE: 44 22:25:25 -3047.435693 0.0018 FIRE: 45 22:25:25 -3047.435703 0.0016 FIRE: 46 22:25:25 -3047.435709 0.0015 FIRE: 47 22:25:25 -3047.435711 0.0012 FIRE: 48 22:25:25 -3047.435712 0.0012 FIRE: 49 22:25:26 -3047.435713 0.0011 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.213547 Iterations: 403 Function evaluations: 717 Current VFE: 3.21354671207 Energy of Supercell: -3054.18440298 Unrelaxed Cell Volume: 10139.5706086 Current Relaxed Cell Volume: 10137.3824648 Current Relaxation Volume: 2.18814387379 Current Cell: [[2.16425536e+01 0.00000000e+00 0.00000000e+00] [1.41864864e-06 2.16425666e+01 0.00000000e+00] [1.41812391e-06 2.52679258e-06 2.16425569e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:27:48 -3047.435921 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.213547 Iterations: 149 Function evaluations: 331 Step Time Energy fmax FIRE: 0 22:28:49 -3047.435921 0.0010 FIRE: 1 22:28:49 -3047.435923 0.0009 FIRE: 2 22:28:49 -3047.435926 0.0007 FIRE: 3 22:28:49 -3047.435929 0.0006 FIRE: 4 22:28:49 -3047.435932 0.0006 FIRE: 5 22:28:49 -3047.435934 0.0007 FIRE: 6 22:28:49 -3047.435935 0.0006 FIRE: 7 22:28:49 -3047.435936 0.0005 FIRE: 8 22:28:49 -3047.435936 0.0005 FIRE: 9 22:28:49 -3047.435936 0.0005 FIRE: 10 22:28:49 -3047.435936 0.0004 FIRE: 11 22:28:49 -3047.435936 0.0004 FIRE: 12 22:28:49 -3047.435937 0.0004 FIRE: 13 22:28:49 -3047.435937 0.0003 FIRE: 14 22:28:49 -3047.435937 0.0003 FIRE: 15 22:28:49 -3047.435938 0.0003 FIRE: 16 22:28:50 -3047.435938 0.0003 FIRE: 17 22:28:50 -3047.435938 0.0002 FIRE: 18 22:28:50 -3047.435938 0.0002 FIRE: 19 22:28:50 -3047.435938 0.0002 Optimization terminated successfully. Current function value: 3.213529 Iterations: 193 Function evaluations: 458 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 3.21352882964 Vacancy Formation Energy (unrelaxed): 3.53493565159 Unrelaxed Cell Volume: 10139.5706086 Relaxed Cell Volume: 10137.3824648 Relaxation Volume: 2.18814387379 Relaxed Cell Vector: [21.642562303246148, 1.4449634976919458e-06, 21.64255899552963, 1.4358900136897118e-06, 2.5268642533174376e-06, 21.642561499902758] Unrelaxed Cell Vector: [21.644116088759997, 0.0, 21.644116088759997, 0.0, 0.0, 21.644116088759997] Relaxed Cell: [[2.16425623e+01 0.00000000e+00 0.00000000e+00] [1.44496350e-06 2.16425590e+01 0.00000000e+00] [1.43589001e-06 2.52686425e-06 2.16425615e+01]] Unrelaxed Cell: [[21.64411609 0. 0. ] [ 0. 21.64411609 0. ] [ 0. 0. 21.64411609]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [3.5349356516090893, 3.534935651588512, 3.53493565159215] Formation Energy By Size: [3.2153039574914146, 3.2139078305194744, 3.2135288296367435] Relaxation Volume By Size: [2.1801946816485724, 2.178352154838649, 2.1881438737946155] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [3.53493565 3.53493565] Fitting Results: (array([3.53493565e+00, 2.69854105e-09]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [3.21530396 3.21390783] Fitting Results: (array([3.21244304, 0.18309862]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [2.18019468 2.17835215] Fitting Results: (array([2.17641901, 0.24164286]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with data beginning 1 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [3.53493565 3.53493565] Fitting Results: (array([ 3.53493565e+00, -1.07928500e-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: [3.21390783 3.21352883] Fitting Results: (array([3.21300822, 0.11245081]), 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: [2.17835215 2.18814387] Fitting Results: (array([ 2.20159404, -2.90523529]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [3.53493565 3.53493565 3.53493565] Fitting Results: (array([3.53493565e+00, 1.73796501e-09]), array([4.95139725e-23]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [3.21530396 3.21390783 3.21352883] Fitting Results: (array([3.21269162, 0.16513303]), array([1.73128879e-08]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.18019468 2.17835215 2.18814387] Fitting Results: (array([ 2.18749127, -0.55860176]), array([3.43504151e-05]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [3.53493565 3.53493565 3.53493565] Fitting Results: (array([ 3.53493565e+00, -1.74654100e-08, 6.66673720e-08]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [3.21530396 3.21390783 3.21352883] Fitting Results: (array([ 3.21346486, -0.19395294, 1.24662034]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [2.18019468 2.17835215 2.18814387] Fitting Results: (array([ 2.22193412, -16.55343341, 55.52843647]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [3.53493565 3.53493565 3.53493565] Fitting Results: (array([ 3.53493565e+00, -8.39768021e-09, 1.28868442e-07]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [3.21530396 3.21390783 3.21352883] Fitting Results: (array([ 3.21333187, -0.02439449, 2.40972483]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [2.18019468 2.17835215 2.18814387] Fitting Results: (array([ 2.21601046, -9.00076044, 107.33681126]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [3.53493565 3.53493565 3.53493565] Fitting Results: (array([ 3.53493565e+00, -5.41908893e-09, 3.43611710e-07]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [3.21530396 3.21390783 3.21352883] Fitting Results: (array([3.2132462 , 0.03130251, 6.42523221]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [2.18019468 2.17835215 2.18814387] Fitting Results: (array([ 2.21219405, -6.51983892, 286.20028693]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) [Fitting Results Summary] Sizes: [4, 5, 6] 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([3.534935651566921, 3.534935651597147]) list([3.5349356515802146]) list([3.5349356516215695]) list([3.5349356516144583]) list([3.5349356516098727])] Formation Energy Fits By Size: [list([3.212443041565306, 3.213008224028598]) list([3.2126916150381444]) list([3.2134648615154937]) list([3.2133318744940285]) list([3.2132461955920864])] Relaxation Volume Fits By Size: [list([2.1764190119561047, 2.2015940371956684]) list([2.1874912653592373]) list([2.2219341238130648]) list([2.216010458732471]) list([2.2121940478228526])] [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" 3.534935651597147 "source-unit" "eV" "source-std-uncert-value" 1.7882430256593885e-05 } "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" [ "fcc" ] } "host-a" { "source-value" 3.6073526814599997 "source-unit" "angstrom" } "host-b" { "source-value" 3.6073526814599997 "source-unit" "angstrom" } "host-c" { "source-value" 3.6073526814599997 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.534935651601282 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.6073526814599997 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.6073526814599997 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.6073526814599997 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Cu" ] } } { "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" 3.213008224028598 "source-unit" "eV" "source-std-uncert-value" 0.0004569875006497712 } "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" [ "fcc" ] } "host-a" { "source-value" 3.6073526814599997 "source-unit" "angstrom" } "host-b" { "source-value" 3.6073526814599997 "source-unit" "angstrom" } "host-c" { "source-value" 3.6073526814599997 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.534935651601282 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.6073526814599997 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.6073526814599997 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.6073526814599997 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Cu" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 2.2015940371956684 "source-unit" "angstrom^3" "source-std-uncert-value" 0.020515851616688025 } "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" [ "fcc" ] } "host-a" { "source-value" 3.6073526814599997 "source-unit" "angstrom" } "host-b" { "source-value" 3.6073526814599997 "source-unit" "angstrom" } "host-c" { "source-value" 3.6073526814599997 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cu" ] } } ]