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: Ag fcc EAM_Dynamo_WilliamsMishinHamilton_2006_Ag__MO_131620013077_005 [4.090000152587891] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.36000061 0. 0. ] [ 0. 16.36000061 0. ] [ 0. 0. 16.36000061]] Unrelaxed Cell Vector: [16.360000610351562, 0.0, 16.360000610351562, 0.0, 0.0, 16.360000610351562] Unrelaxed Cell Energy: -729.5999935301651 Energy of Unrelaxed Cell With Vacancy: -729.5999935301651 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:29 -725.611222* 0.1339 FIRE: 1 18:57:29 -725.613430* 0.1281 FIRE: 2 18:57:29 -725.617496* 0.1167 FIRE: 3 18:57:29 -725.622787* 0.1003 FIRE: 4 18:57:29 -725.628505* 0.0797 FIRE: 5 18:57:29 -725.633839* 0.0561 FIRE: 6 18:57:29 -725.638125* 0.0310 FIRE: 7 18:57:29 -725.640990* 0.0249 FIRE: 8 18:57:29 -725.642532* 0.0206 FIRE: 9 18:57:29 -725.642793* 0.0358 FIRE: 10 18:57:29 -725.642890* 0.0350 FIRE: 11 18:57:29 -725.643077* 0.0334 FIRE: 12 18:57:29 -725.643339* 0.0310 FIRE: 13 18:57:29 -725.643656* 0.0279 FIRE: 14 18:57:29 -725.644005* 0.0242 FIRE: 15 18:57:29 -725.644361* 0.0200 FIRE: 16 18:57:29 -725.644697* 0.0153 FIRE: 17 18:57:29 -725.645021* 0.0099 FIRE: 18 18:57:29 -725.645295* 0.0068 FIRE: 19 18:57:29 -725.645480* 0.0056 FIRE: 20 18:57:29 -725.645555* 0.0091 FIRE: 21 18:57:29 -725.645538* 0.0140 FIRE: 22 18:57:29 -725.645545* 0.0138 FIRE: 23 18:57:29 -725.645559* 0.0134 FIRE: 24 18:57:29 -725.645578* 0.0129 FIRE: 25 18:57:29 -725.645603* 0.0121 FIRE: 26 18:57:29 -725.645631* 0.0113 FIRE: 27 18:57:29 -725.645661* 0.0102 FIRE: 28 18:57:29 -725.645691* 0.0091 FIRE: 29 18:57:29 -725.645724* 0.0077 FIRE: 30 18:57:29 -725.645756* 0.0060 FIRE: 31 18:57:29 -725.645785* 0.0041 FIRE: 32 18:57:29 -725.645806* 0.0019 FIRE: 33 18:57:29 -725.645819* 0.0022 FIRE: 34 18:57:29 -725.645822* 0.0024 FIRE: 35 18:57:29 -725.645823* 0.0024 FIRE: 36 18:57:29 -725.645824* 0.0023 FIRE: 37 18:57:29 -725.645826* 0.0023 FIRE: 38 18:57:29 -725.645828* 0.0022 FIRE: 39 18:57:29 -725.645830* 0.0021 FIRE: 40 18:57:29 -725.645833* 0.0019 FIRE: 41 18:57:29 -725.645836* 0.0018 FIRE: 42 18:57:29 -725.645839* 0.0016 FIRE: 43 18:57:29 -725.645842* 0.0013 FIRE: 44 18:57:29 -725.645846* 0.0011 FIRE: 45 18:57:29 -725.645849* 0.0010 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102002 Iterations: 274 Function evaluations: 531 Current VFE: 1.1020018745565494 Energy of Supercell: -729.5999935301651 Unrelaxed Cell Volume: 4378.747946081071 Current Relaxed Cell Volume: 4373.3538692061475 Current Relaxation Volume: 5.394076874923485 Current Cell: [[1.63532798e+01 0.00000000e+00 0.00000000e+00] [4.98420531e-05 1.63532805e+01 0.00000000e+00] [6.52345311e-05 6.03728236e-05 1.63532797e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:35 -725.647992* 0.0020 FIRE: 1 18:57:35 -725.647993* 0.0019 FIRE: 2 18:57:35 -725.647995* 0.0017 FIRE: 3 18:57:35 -725.647997* 0.0015 FIRE: 4 18:57:35 -725.648000* 0.0013 FIRE: 5 18:57:35 -725.648004* 0.0010 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.101990 Iterations: 327 Function evaluations: 605 Current VFE: 1.1019895874761687 Energy of Supercell: -729.5999935301651 Unrelaxed Cell Volume: 4378.747946081071 Current Relaxed Cell Volume: 4373.3464830849625 Current Relaxation Volume: 5.401462996108421 Current Cell: [[ 1.63532703e+01 0.00000000e+00 0.00000000e+00] [-1.99932024e-07 1.63532713e+01 0.00000000e+00] [-8.00538145e-08 5.51376359e-07 1.63532708e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:47 -725.648004* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.101990 Iterations: 123 Function evaluations: 290 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:56 -725.648004* 0.0010 FIRE: 1 18:57:56 -725.648004* 0.0010 FIRE: 2 18:57:56 -725.648005* 0.0009 FIRE: 3 18:57:56 -725.648007* 0.0008 FIRE: 4 18:57:56 -725.648008* 0.0007 FIRE: 5 18:57:56 -725.648010* 0.0006 FIRE: 6 18:57:56 -725.648012* 0.0005 FIRE: 7 18:57:56 -725.648014* 0.0005 FIRE: 8 18:57:56 -725.648016* 0.0004 FIRE: 9 18:57:56 -725.648017* 0.0003 FIRE: 10 18:57:56 -725.648018* 0.0001 FIRE: 11 18:57:56 -725.648018* 0.0002 FIRE: 12 18:57:56 -725.648018* 0.0002 FIRE: 13 18:57:56 -725.648018* 0.0002 FIRE: 14 18:57:56 -725.648018* 0.0001 FIRE: 15 18:57:56 -725.648018* 0.0001 FIRE: 16 18:57:56 -725.648018* 0.0001 FIRE: 17 18:57:56 -725.648018* 0.0001 FIRE: 18 18:57:56 -725.648018* 0.0001 FIRE: 19 18:57:56 -725.648018* 0.0001 FIRE: 20 18:57:56 -725.648018* 0.0000 Optimization terminated successfully. Current function value: 1.101975 Iterations: 212 Function evaluations: 461 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.1019751884372226 Vacancy Formation Energy (unrelaxed): 1.138771897672882 Unrelaxed Cell Volume: 4378.747946081071 Relaxed Cell Volume: 4373.3464830849625 Relaxation Volume: 5.401462996108421 Relaxed Cell Vector: [16.35325453774673, -2.0536984066627267e-07, 16.353253844570446, -8.227071058884552e-08, 5.596334500020078e-07, 16.35325329764276] Unrelaxed Cell Vector: [16.360000610351562, 0.0, 16.360000610351562, 0.0, 0.0, 16.360000610351562] Relaxed Cell: [[ 1.63532545e+01 0.00000000e+00 0.00000000e+00] [-2.05369841e-07 1.63532538e+01 0.00000000e+00] [-8.22707106e-08 5.59633450e-07 1.63532533e+01]] Unrelaxed Cell: [[16.36000061 0. 0. ] [ 0. 16.36000061 0. ] [ 0. 0. 16.36000061]] Supercell Size: 5 Unrelaxed Cell: [[20.45000076 0. 0. ] [ 0. 20.45000076 0. ] [ 0. 0. 20.45000076]] Unrelaxed Cell Vector: [20.450000762939453, 0.0, 20.450000762939453, 0.0, 0.0, 20.450000762939453] Unrelaxed Cell Energy: -1424.9999873640668 Energy of Unrelaxed Cell With Vacancy: -1424.9999873640668 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:05 -1421.011215* 0.1339 FIRE: 1 18:58:05 -1421.013424* 0.1281 FIRE: 2 18:58:05 -1421.017490* 0.1167 FIRE: 3 18:58:05 -1421.022781* 0.1003 FIRE: 4 18:58:05 -1421.028500* 0.0797 FIRE: 5 18:58:05 -1421.033835* 0.0561 FIRE: 6 18:58:05 -1421.038124* 0.0310 FIRE: 7 18:58:05 -1421.040997* 0.0250 FIRE: 8 18:58:05 -1421.042555* 0.0207 FIRE: 9 18:58:05 -1421.042852* 0.0358 FIRE: 10 18:58:05 -1421.042952* 0.0350 FIRE: 11 18:58:05 -1421.043143* 0.0334 FIRE: 12 18:58:05 -1421.043413* 0.0310 FIRE: 13 18:58:05 -1421.043740* 0.0279 FIRE: 14 18:58:05 -1421.044102* 0.0242 FIRE: 15 18:58:05 -1421.044473* 0.0200 FIRE: 16 18:58:05 -1421.044828* 0.0153 FIRE: 17 18:58:05 -1421.045178* 0.0098 FIRE: 18 18:58:05 -1421.045487* 0.0071 FIRE: 19 18:58:05 -1421.045722* 0.0060 FIRE: 20 18:58:05 -1421.045865* 0.0091 FIRE: 21 18:58:05 -1421.045933* 0.0141 FIRE: 22 18:58:05 -1421.045972* 0.0173 FIRE: 23 18:58:05 -1421.045986* 0.0170 FIRE: 24 18:58:05 -1421.046012* 0.0165 FIRE: 25 18:58:05 -1421.046048* 0.0157 FIRE: 26 18:58:05 -1421.046094* 0.0146 FIRE: 27 18:58:05 -1421.046146* 0.0133 FIRE: 28 18:58:05 -1421.046201* 0.0119 FIRE: 29 18:58:05 -1421.046256* 0.0102 FIRE: 30 18:58:05 -1421.046313* 0.0083 FIRE: 31 18:58:05 -1421.046369* 0.0059 FIRE: 32 18:58:05 -1421.046417* 0.0034 FIRE: 33 18:58:05 -1421.046453* 0.0024 FIRE: 34 18:58:05 -1421.046476* 0.0028 FIRE: 35 18:58:05 -1421.046489* 0.0043 FIRE: 36 18:58:05 -1421.046501* 0.0058 FIRE: 37 18:58:05 -1421.046518* 0.0065 FIRE: 38 18:58:05 -1421.046544* 0.0061 FIRE: 39 18:58:05 -1421.046574* 0.0046 FIRE: 40 18:58:05 -1421.046595* 0.0022 FIRE: 41 18:58:05 -1421.046592* 0.0021 FIRE: 42 18:58:05 -1421.046594* 0.0020 FIRE: 43 18:58:05 -1421.046596* 0.0018 FIRE: 44 18:58:05 -1421.046600* 0.0016 FIRE: 45 18:58:05 -1421.046604* 0.0013 FIRE: 46 18:58:06 -1421.046608* 0.0010 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102272 Iterations: 255 Function evaluations: 511 Current VFE: 1.1022723116630004 Energy of Supercell: -1424.9999873640668 Unrelaxed Cell Volume: 8552.242082189583 Current Relaxed Cell Volume: 8546.83089377601 Current Relaxation Volume: 5.411188413572745 Current Cell: [[2.04456873e+01 0.00000000e+00 0.00000000e+00] [3.61601665e-05 2.04456861e+01 0.00000000e+00] [3.78008899e-05 7.36455283e-05 2.04456870e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:23 -1421.047715* 0.0010 FIRE: 1 18:58:23 -1421.047716* 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102272 Iterations: 213 Function evaluations: 444 Current VFE: 1.1022717010494034 Energy of Supercell: -1424.9999873640668 Unrelaxed Cell Volume: 8552.242082189583 Current Relaxed Cell Volume: 8546.830324878663 Current Relaxation Volume: 5.411757310919711 Current Cell: [[ 2.04456855e+01 0.00000000e+00 0.00000000e+00] [-1.51520002e-06 2.04456863e+01 0.00000000e+00] [ 2.09256940e-06 6.49592759e-07 2.04456872e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:34 -1421.047716* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102272 Iterations: 97 Function evaluations: 259 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:40 -1421.047716* 0.0010 FIRE: 1 18:58:40 -1421.047716* 0.0009 FIRE: 2 18:58:40 -1421.047717* 0.0008 FIRE: 3 18:58:40 -1421.047718* 0.0007 FIRE: 4 18:58:40 -1421.047720* 0.0005 FIRE: 5 18:58:40 -1421.047721* 0.0003 FIRE: 6 18:58:40 -1421.047722* 0.0003 FIRE: 7 18:58:40 -1421.047723* 0.0005 FIRE: 8 18:58:40 -1421.047723* 0.0005 FIRE: 9 18:58:40 -1421.047724* 0.0005 FIRE: 10 18:58:40 -1421.047725* 0.0004 FIRE: 11 18:58:40 -1421.047726* 0.0002 FIRE: 12 18:58:40 -1421.047726* 0.0001 FIRE: 13 18:58:40 -1421.047726* 0.0003 FIRE: 14 18:58:40 -1421.047726* 0.0003 FIRE: 15 18:58:40 -1421.047726* 0.0003 FIRE: 16 18:58:40 -1421.047726* 0.0002 FIRE: 17 18:58:40 -1421.047726* 0.0002 FIRE: 18 18:58:40 -1421.047726* 0.0001 FIRE: 19 18:58:40 -1421.047726* 0.0001 FIRE: 20 18:58:40 -1421.047726* 0.0001 Optimization terminated successfully. Current function value: 1.102261 Iterations: 187 Function evaluations: 438 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.1022611017860982 Vacancy Formation Energy (unrelaxed): 1.1387718976754968 Unrelaxed Cell Volume: 8552.242082189583 Relaxed Cell Volume: 8546.830324878663 Relaxation Volume: 5.411757310919711 Relaxed Cell Vector: [20.44568859915033, -1.509018831002715e-06, 20.44568880195864, 2.140143162599118e-06, 6.558921746322022e-07, 20.445689004985237] Unrelaxed Cell Vector: [20.450000762939453, 0.0, 20.450000762939453, 0.0, 0.0, 20.450000762939453] Relaxed Cell: [[ 2.04456886e+01 0.00000000e+00 0.00000000e+00] [-1.50901883e-06 2.04456888e+01 0.00000000e+00] [ 2.14014316e-06 6.55892175e-07 2.04456890e+01]] Unrelaxed Cell: [[20.45000076 0. 0. ] [ 0. 20.45000076 0. ] [ 0. 0. 20.45000076]] Supercell Size: 6 Unrelaxed Cell: [[24.54000092 0. 0. ] [ 0. 24.54000092 0. ] [ 0. 0. 24.54000092]] Unrelaxed Cell Vector: [24.540000915527344, 0.0, 24.540000915527344, 0.0, 0.0, 24.540000915527344] Unrelaxed Cell Energy: -2462.399978164607 Energy of Unrelaxed Cell With Vacancy: -2462.399978164607 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:49 -2458.411206* 0.1339 FIRE: 1 18:58:49 -2458.413414* 0.1281 FIRE: 2 18:58:49 -2458.417481* 0.1167 FIRE: 3 18:58:49 -2458.422772* 0.1003 FIRE: 4 18:58:49 -2458.428491* 0.0797 FIRE: 5 18:58:49 -2458.433826* 0.0561 FIRE: 6 18:58:49 -2458.438115* 0.0310 FIRE: 7 18:58:49 -2458.440988* 0.0250 FIRE: 8 18:58:49 -2458.442547* 0.0207 FIRE: 9 18:58:49 -2458.442846* 0.0358 FIRE: 10 18:58:49 -2458.442946* 0.0350 FIRE: 11 18:58:49 -2458.443138* 0.0334 FIRE: 12 18:58:49 -2458.443408* 0.0310 FIRE: 13 18:58:49 -2458.443736* 0.0279 FIRE: 14 18:58:49 -2458.444100* 0.0242 FIRE: 15 18:58:49 -2458.444472* 0.0200 FIRE: 16 18:58:49 -2458.444830* 0.0153 FIRE: 17 18:58:49 -2458.445183* 0.0098 FIRE: 18 18:58:49 -2458.445498* 0.0071 FIRE: 19 18:58:49 -2458.445740* 0.0060 FIRE: 20 18:58:49 -2458.445895* 0.0090 FIRE: 21 18:58:49 -2458.445981* 0.0141 FIRE: 22 18:58:49 -2458.446045* 0.0173 FIRE: 23 18:58:49 -2458.446140* 0.0182 FIRE: 24 18:58:49 -2458.446294* 0.0164 FIRE: 25 18:58:49 -2458.446492* 0.0120 FIRE: 26 18:58:49 -2458.446670* 0.0052 FIRE: 27 18:58:49 -2458.446748* 0.0036 FIRE: 28 18:58:49 -2458.446760* 0.0034 FIRE: 29 18:58:49 -2458.446781* 0.0030 FIRE: 30 18:58:49 -2458.446809* 0.0026 FIRE: 31 18:58:49 -2458.446840* 0.0022 FIRE: 32 18:58:49 -2458.446869* 0.0017 FIRE: 33 18:58:49 -2458.446893* 0.0013 FIRE: 34 18:58:49 -2458.446911* 0.0010 Relaxation Completed. Steps: 34 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102428 Iterations: 285 Function evaluations: 547 Current VFE: 1.102427553707912 Energy of Supercell: -2462.399978164607 Unrelaxed Cell Volume: 14778.274318023612 Current Relaxed Cell Volume: 14772.871110924443 Current Relaxation Volume: 5.403207099168867 Current Cell: [[2.45370112e+01 0.00000000e+00 0.00000000e+00] [1.89905820e-05 2.45370088e+01 0.00000000e+00] [2.90773164e-05 5.33542244e-05 2.45370093e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:57 -2458.447551* 0.0015 FIRE: 1 18:58:57 -2458.447553* 0.0014 FIRE: 2 18:58:57 -2458.447556* 0.0012 FIRE: 3 18:58:57 -2458.447561* 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102417 Iterations: 339 Function evaluations: 603 Current VFE: 1.1024170152477382 Energy of Supercell: -2462.399978164607 Unrelaxed Cell Volume: 14778.274318023612 Current Relaxed Cell Volume: 14772.869910253605 Current Relaxation Volume: 5.40440777000731 Current Cell: [[2.45370117e+01 0.00000000e+00 0.00000000e+00] [2.15665752e-06 2.45370092e+01 0.00000000e+00] [2.88796981e-06 9.34357539e-07 2.45370065e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:59:08 -2458.447561* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102417 Iterations: 138 Function evaluations: 309 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:59:12 -2458.447561* 0.0009 FIRE: 1 18:59:12 -2458.447562* 0.0009 FIRE: 2 18:59:12 -2458.447565* 0.0007 FIRE: 3 18:59:12 -2458.447568* 0.0007 FIRE: 4 18:59:12 -2458.447572* 0.0007 FIRE: 5 18:59:12 -2458.447576* 0.0006 FIRE: 6 18:59:12 -2458.447580* 0.0005 FIRE: 7 18:59:12 -2458.447584* 0.0004 FIRE: 8 18:59:12 -2458.447586* 0.0005 FIRE: 9 18:59:12 -2458.447589* 0.0006 FIRE: 10 18:59:12 -2458.447589* 0.0005 FIRE: 11 18:59:12 -2458.447589* 0.0005 FIRE: 12 18:59:12 -2458.447589* 0.0005 FIRE: 13 18:59:12 -2458.447590* 0.0005 FIRE: 14 18:59:12 -2458.447590* 0.0004 FIRE: 15 18:59:12 -2458.447590* 0.0004 FIRE: 16 18:59:12 -2458.447590* 0.0003 FIRE: 17 18:59:12 -2458.447590* 0.0003 FIRE: 18 18:59:12 -2458.447590* 0.0002 FIRE: 19 18:59:12 -2458.447590* 0.0001 FIRE: 20 18:59:12 -2458.447590* 0.0001 Optimization terminated successfully. Current function value: 1.102388 Iterations: 175 Function evaluations: 438 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.1023879624822257 Vacancy Formation Energy (unrelaxed): 1.1387718976607175 Unrelaxed Cell Volume: 14778.274318023612 Relaxed Cell Volume: 14772.869910253605 Relaxation Volume: 5.40440777000731 Relaxed Cell Vector: [24.537005998037696, 2.1849008263572195e-06, 24.537007990550357, 2.923506118105482e-06, 9.450746241098e-07, 24.537008578725754] Unrelaxed Cell Vector: [24.540000915527344, 0.0, 24.540000915527344, 0.0, 0.0, 24.540000915527344] Relaxed Cell: [[2.45370060e+01 0.00000000e+00 0.00000000e+00] [2.18490083e-06 2.45370080e+01 0.00000000e+00] [2.92350612e-06 9.45074624e-07 2.45370086e+01]] Unrelaxed Cell: [[24.54000092 0. 0. ] [ 0. 24.54000092 0. ] [ 0. 0. 24.54000092]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.138771897672882, 1.1387718976754968, 1.1387718976607175] Formation Energy By Size: [1.1019751884372226, 1.1022611017860982, 1.1023879624822257] Relaxation Volume By Size: [5.401462996108421, 5.411757310919711, 5.40440777000731] [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: [1.1387719 1.1387719] Fitting Results: (array([ 1.1387719e+00, -3.4292879e-10]), 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: [1.10197519 1.1022611 ] Fitting Results: (array([ 1.10256108, -0.03749683]), 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: [5.401463 5.41175731] Fitting Results: (array([ 5.4225579 , -1.35007407]), 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: [1.1387719 1.1387719] Fitting Results: (array([1.13877190e+00, 4.38506119e-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: [1.1022611 1.10238796] Fitting Results: (array([ 1.10256222, -0.03763999]), 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: [5.41175731 5.40440777] Fitting Results: (array([5.39431225, 2.18063302]), 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: [1.1387719 1.1387719 1.1387719] Fitting Results: (array([1.13877190e+00, 8.59380552e-10]), array([7.75403957e-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: [1.10197519 1.1022611 1.10238796] Fitting Results: (array([ 1.10256158, -0.03753324]), array([7.10853098e-14]), 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: [5.401463 5.41175731 5.40440777] Fitting Results: (array([ 5.41013515, -0.45222255]), array([4.32409786e-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: [1.1387719 1.1387719 1.1387719] Fitting Results: (array([ 1.13877190e+00, 2.48907038e-08, -8.34283120e-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: [1.10197519 1.1022611 1.10238796] Fitting Results: (array([ 1.10256315, -0.03826085, 0.00252604]), 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: [5.401463 5.41175731 5.40440777] Fitting Results: (array([ 5.37149125, 17.49352011, -62.30131411]), 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: [1.1387719 1.1387719 1.1387719] Fitting Results: (array([ 1.13877190e+00, 1.35432430e-08, -1.61267443e-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: [1.10197519 1.1022611 1.10238796] Fitting Results: (array([ 1.10256288, -0.03791728, 0.00488284]), 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: [5.401463 5.41175731 5.40440777] Fitting Results: (array([ 5.37813744, 9.01963751, -120.42882566]), 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: [1.1387719 1.1387719 1.1387719] Fitting Results: (array([ 1.13877190e+00, 9.81579973e-09, -4.29999625e-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: [1.10197519 1.1022611 1.10238796] Fitting Results: (array([ 1.1025627 , -0.03780442, 0.01301949]), 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: [5.401463 5.41175731 5.40440777] Fitting Results: (array([ 5.38241934, 6.23611468, -321.10851864]), 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: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[1.1387718976782395, 1.1387718976404162], [1.1387718976616048], [1.1387718976098569], [1.1387718976187569], [1.13877189762449]] Formation Energy Fits By Size: [[1.1025610764472125, 1.1025622216802036], [1.1025615801332966], [1.1025631469677846], [1.1025628774952974], [1.1025627038835668]] Relaxation Volume Fits By Size: [[5.422557903508603, 5.394312246775991], [5.410135152551838], [5.371491252594674], [5.3781374350264], [5.382419338678044]] [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" 1.1387718976404162 "source-unit" "eV" "source-std-uncert-value" 2.9052765512476683e-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" 4.090000152587891 "source-unit" "angstrom" } "host-b" { "source-value" 4.090000152587891 "source-unit" "angstrom" } "host-c" { "source-value" 4.090000152587891 "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" [ "Ag" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.849999974727086 "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" 4.090000152587891 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.090000152587891 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.090000152587891 "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" [ "Ag" ] } } { "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" 1.1025622216802036 "source-unit" "eV" "source-std-uncert-value" 2.906749629791965e-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" 4.090000152587891 "source-unit" "angstrom" } "host-b" { "source-value" 4.090000152587891 "source-unit" "angstrom" } "host-c" { "source-value" 4.090000152587891 "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" [ "Ag" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.849999974727086 "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" 4.090000152587891 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.090000152587891 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.090000152587891 "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" [ "Ag" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 5.394312246775991 "source-unit" "angstrom^3" "source-std-uncert-value" 0.023004657749433086 } "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" 4.090000152587891 "source-unit" "angstrom" } "host-b" { "source-value" 4.090000152587891 "source-unit" "angstrom" } "host-c" { "source-value" 4.090000152587891 "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" [ "Ag" ] } } ]