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_CuAg__MO_128703483589_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: -729.5999935286129 Energy of Unrelaxed Cell With Vacancy: -729.5999935286129 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:20 -725.611222* 0.1339 FIRE: 1 18:57:20 -725.613430* 0.1281 FIRE: 2 18:57:20 -725.617496* 0.1167 FIRE: 3 18:57:20 -725.622787* 0.1003 FIRE: 4 18:57:20 -725.628505* 0.0797 FIRE: 5 18:57:20 -725.633839* 0.0561 FIRE: 6 18:57:20 -725.638125* 0.0310 FIRE: 7 18:57:20 -725.640990* 0.0249 FIRE: 8 18:57:20 -725.642532* 0.0206 FIRE: 9 18:57:20 -725.642793* 0.0358 FIRE: 10 18:57:20 -725.642890* 0.0350 FIRE: 11 18:57:20 -725.643077* 0.0334 FIRE: 12 18:57:20 -725.643339* 0.0310 FIRE: 13 18:57:20 -725.643656* 0.0279 FIRE: 14 18:57:20 -725.644005* 0.0242 FIRE: 15 18:57:20 -725.644361* 0.0200 FIRE: 16 18:57:20 -725.644697* 0.0153 FIRE: 17 18:57:20 -725.645021* 0.0099 FIRE: 18 18:57:20 -725.645295* 0.0068 FIRE: 19 18:57:20 -725.645480* 0.0056 FIRE: 20 18:57:20 -725.645555* 0.0091 FIRE: 21 18:57:20 -725.645538* 0.0140 FIRE: 22 18:57:20 -725.645545* 0.0138 FIRE: 23 18:57:20 -725.645559* 0.0134 FIRE: 24 18:57:20 -725.645578* 0.0129 FIRE: 25 18:57:20 -725.645603* 0.0121 FIRE: 26 18:57:20 -725.645631* 0.0113 FIRE: 27 18:57:20 -725.645661* 0.0102 FIRE: 28 18:57:20 -725.645691* 0.0091 FIRE: 29 18:57:20 -725.645724* 0.0077 FIRE: 30 18:57:20 -725.645756* 0.0060 FIRE: 31 18:57:20 -725.645785* 0.0041 FIRE: 32 18:57:20 -725.645806* 0.0019 FIRE: 33 18:57:20 -725.645819* 0.0022 FIRE: 34 18:57:20 -725.645822* 0.0024 FIRE: 35 18:57:20 -725.645823* 0.0024 FIRE: 36 18:57:20 -725.645824* 0.0023 FIRE: 37 18:57:20 -725.645826* 0.0023 FIRE: 38 18:57:20 -725.645828* 0.0022 FIRE: 39 18:57:20 -725.645830* 0.0021 FIRE: 40 18:57:20 -725.645833* 0.0019 FIRE: 41 18:57:20 -725.645836* 0.0018 FIRE: 42 18:57:20 -725.645839* 0.0016 FIRE: 43 18:57:20 -725.645842* 0.0013 FIRE: 44 18:57:20 -725.645846* 0.0011 FIRE: 45 18:57:20 -725.645849* 0.0010 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102002 Iterations: 294 Function evaluations: 565 Current VFE: 1.1020018751430598 Energy of Supercell: -729.5999935286129 Unrelaxed Cell Volume: 4378.747946081071 Current Relaxed Cell Volume: 4373.353773389084 Current Relaxation Volume: 5.394172691986569 Current Cell: [[1.63532798e+01 0.00000000e+00 0.00000000e+00] [6.04880393e-05 1.63532800e+01 0.00000000e+00] [6.70723971e-05 5.34311413e-05 1.63532799e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:25 -725.647992* 0.0020 FIRE: 1 18:57:25 -725.647993* 0.0019 FIRE: 2 18:57:25 -725.647995* 0.0017 FIRE: 3 18:57:25 -725.647997* 0.0015 FIRE: 4 18:57:26 -725.648000* 0.0013 FIRE: 5 18:57:26 -725.648004* 0.0010 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.101990 Iterations: 317 Function evaluations: 589 Current VFE: 1.1019895864968703 Energy of Supercell: -729.5999935286129 Unrelaxed Cell Volume: 4378.747946081071 Current Relaxed Cell Volume: 4373.346378424493 Current Relaxation Volume: 5.401567656577754 Current Cell: [[ 1.63532705e+01 0.00000000e+00 0.00000000e+00] [-2.31099242e-08 1.63532704e+01 0.00000000e+00] [-3.81173086e-07 -7.48124592e-07 1.63532711e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:35 -725.648004* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.101990 Iterations: 118 Function evaluations: 277 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:40 -725.648004* 0.0010 FIRE: 1 18:57:40 -725.648004* 0.0010 FIRE: 2 18:57:40 -725.648005* 0.0009 FIRE: 3 18:57:40 -725.648007* 0.0008 FIRE: 4 18:57:40 -725.648008* 0.0007 FIRE: 5 18:57:40 -725.648010* 0.0006 FIRE: 6 18:57:41 -725.648012* 0.0005 FIRE: 7 18:57:41 -725.648014* 0.0005 FIRE: 8 18:57:41 -725.648016* 0.0004 FIRE: 9 18:57:41 -725.648017* 0.0003 FIRE: 10 18:57:41 -725.648018* 0.0001 FIRE: 11 18:57:41 -725.648018* 0.0002 FIRE: 12 18:57:41 -725.648018* 0.0002 FIRE: 13 18:57:41 -725.648018* 0.0002 FIRE: 14 18:57:41 -725.648018* 0.0001 FIRE: 15 18:57:41 -725.648018* 0.0001 FIRE: 16 18:57:41 -725.648018* 0.0001 FIRE: 17 18:57:41 -725.648018* 0.0001 FIRE: 18 18:57:41 -725.648018* 0.0001 FIRE: 19 18:57:41 -725.648018* 0.0001 FIRE: 20 18:57:41 -725.648018* 0.0000 Optimization terminated successfully. Current function value: 1.101975 Iterations: 187 Function evaluations: 448 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.1019751875105612 Vacancy Formation Energy (unrelaxed): 1.1387718974515337 Unrelaxed Cell Volume: 4378.747946081071 Relaxed Cell Volume: 4373.346378424493 Relaxation Volume: 5.401567656577754 Relaxed Cell Vector: [16.35325432477878, -2.2759353821810882e-08, 16.35325430634559, -3.8558142227818797e-07, -7.659311320820739e-07, 16.35325271599477] Unrelaxed Cell Vector: [16.360000610351562, 0.0, 16.360000610351562, 0.0, 0.0, 16.360000610351562] Relaxed Cell: [[ 1.63532543e+01 0.00000000e+00 0.00000000e+00] [-2.27593538e-08 1.63532543e+01 0.00000000e+00] [-3.85581422e-07 -7.65931132e-07 1.63532527e+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: -1424.9999873610425 Energy of Unrelaxed Cell With Vacancy: -1424.9999873610425 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:48 -1421.011215* 0.1339 FIRE: 1 18:57:49 -1421.013424* 0.1281 FIRE: 2 18:57:49 -1421.017490* 0.1167 FIRE: 3 18:57:49 -1421.022781* 0.1003 FIRE: 4 18:57:49 -1421.028500* 0.0797 FIRE: 5 18:57:49 -1421.033835* 0.0561 FIRE: 6 18:57:49 -1421.038124* 0.0310 FIRE: 7 18:57:49 -1421.040997* 0.0250 FIRE: 8 18:57:49 -1421.042555* 0.0207 FIRE: 9 18:57:49 -1421.042852* 0.0358 FIRE: 10 18:57:49 -1421.042952* 0.0350 FIRE: 11 18:57:49 -1421.043143* 0.0334 FIRE: 12 18:57:49 -1421.043413* 0.0310 FIRE: 13 18:57:49 -1421.043740* 0.0279 FIRE: 14 18:57:49 -1421.044102* 0.0242 FIRE: 15 18:57:49 -1421.044473* 0.0200 FIRE: 16 18:57:49 -1421.044828* 0.0153 FIRE: 17 18:57:49 -1421.045178* 0.0098 FIRE: 18 18:57:49 -1421.045487* 0.0071 FIRE: 19 18:57:49 -1421.045722* 0.0060 FIRE: 20 18:57:49 -1421.045865* 0.0091 FIRE: 21 18:57:49 -1421.045933* 0.0141 FIRE: 22 18:57:49 -1421.045972* 0.0173 FIRE: 23 18:57:49 -1421.045986* 0.0170 FIRE: 24 18:57:49 -1421.046012* 0.0165 FIRE: 25 18:57:49 -1421.046048* 0.0157 FIRE: 26 18:57:49 -1421.046094* 0.0146 FIRE: 27 18:57:49 -1421.046146* 0.0133 FIRE: 28 18:57:49 -1421.046201* 0.0119 FIRE: 29 18:57:49 -1421.046256* 0.0102 FIRE: 30 18:57:49 -1421.046313* 0.0083 FIRE: 31 18:57:49 -1421.046369* 0.0059 FIRE: 32 18:57:49 -1421.046417* 0.0034 FIRE: 33 18:57:49 -1421.046453* 0.0024 FIRE: 34 18:57:49 -1421.046476* 0.0028 FIRE: 35 18:57:49 -1421.046489* 0.0043 FIRE: 36 18:57:49 -1421.046501* 0.0058 FIRE: 37 18:57:49 -1421.046518* 0.0065 FIRE: 38 18:57:49 -1421.046544* 0.0061 FIRE: 39 18:57:49 -1421.046574* 0.0046 FIRE: 40 18:57:49 -1421.046595* 0.0022 FIRE: 41 18:57:49 -1421.046592* 0.0021 FIRE: 42 18:57:49 -1421.046594* 0.0020 FIRE: 43 18:57:49 -1421.046596* 0.0018 FIRE: 44 18:57:49 -1421.046600* 0.0016 FIRE: 45 18:57:49 -1421.046604* 0.0013 FIRE: 46 18:57:49 -1421.046608* 0.0010 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102272 Iterations: 339 Function evaluations: 632 Current VFE: 1.1022723041487552 Energy of Supercell: -1424.9999873610425 Unrelaxed Cell Volume: 8552.242082189583 Current Relaxed Cell Volume: 8546.830870874099 Current Relaxation Volume: 5.411211315484252 Current Cell: [[2.04456879e+01 0.00000000e+00 0.00000000e+00] [4.47996787e-05 2.04456864e+01 0.00000000e+00] [4.31157925e-05 4.62280086e-05 2.04456860e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:10 -1421.047715* 0.0010 FIRE: 1 18:58:10 -1421.047716* 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102272 Iterations: 230 Function evaluations: 449 Current VFE: 1.1022716998913893 Energy of Supercell: -1424.9999873610425 Unrelaxed Cell Volume: 8552.242082189583 Current Relaxed Cell Volume: 8546.830528354656 Current Relaxation Volume: 5.411553834926963 Current Cell: [[ 2.04456872e+01 0.00000000e+00 0.00000000e+00] [ 4.77127523e-07 2.04456856e+01 0.00000000e+00] [-5.03143234e-07 1.96036963e-07 2.04456868e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:18 -1421.047716* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102272 Iterations: 123 Function evaluations: 292 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:27 -1421.047716* 0.0010 FIRE: 1 18:58:27 -1421.047716* 0.0009 FIRE: 2 18:58:27 -1421.047717* 0.0008 FIRE: 3 18:58:27 -1421.047718* 0.0007 FIRE: 4 18:58:27 -1421.047720* 0.0005 FIRE: 5 18:58:27 -1421.047721* 0.0003 FIRE: 6 18:58:27 -1421.047722* 0.0003 FIRE: 7 18:58:27 -1421.047723* 0.0005 FIRE: 8 18:58:27 -1421.047723* 0.0005 FIRE: 9 18:58:27 -1421.047724* 0.0005 FIRE: 10 18:58:27 -1421.047725* 0.0004 FIRE: 11 18:58:27 -1421.047726* 0.0002 FIRE: 12 18:58:27 -1421.047726* 0.0001 FIRE: 13 18:58:27 -1421.047726* 0.0003 FIRE: 14 18:58:27 -1421.047726* 0.0003 FIRE: 15 18:58:27 -1421.047726* 0.0003 FIRE: 16 18:58:27 -1421.047726* 0.0002 FIRE: 17 18:58:27 -1421.047726* 0.0002 FIRE: 18 18:58:27 -1421.047726* 0.0001 FIRE: 19 18:58:27 -1421.047726* 0.0001 FIRE: 20 18:58:27 -1421.047726* 0.0001 Optimization terminated successfully. Current function value: 1.102261 Iterations: 191 Function evaluations: 437 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.1022611006835632 Vacancy Formation Energy (unrelaxed): 1.1387718974556265 Unrelaxed Cell Volume: 8552.242082189583 Relaxed Cell Volume: 8546.830528354656 Relaxation Volume: 5.411553834926963 Relaxed Cell Vector: [20.44568945462594, 4.798524073288835e-07, 20.445688483249754, -5.143255572916169e-07, 2.0136427332854241e-07, 20.4456887693281] Unrelaxed Cell Vector: [20.450000762939453, 0.0, 20.450000762939453, 0.0, 0.0, 20.450000762939453] Relaxed Cell: [[ 2.04456895e+01 0.00000000e+00 0.00000000e+00] [ 4.79852407e-07 2.04456885e+01 0.00000000e+00] [-5.14325557e-07 2.01364273e-07 2.04456888e+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: -2462.3999781594216 Energy of Unrelaxed Cell With Vacancy: -2462.3999781594216 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:34 -2458.411206* 0.1339 FIRE: 1 18:58:34 -2458.413414* 0.1281 FIRE: 2 18:58:34 -2458.417481* 0.1167 FIRE: 3 18:58:34 -2458.422772* 0.1003 FIRE: 4 18:58:34 -2458.428491* 0.0797 FIRE: 5 18:58:34 -2458.433826* 0.0561 FIRE: 6 18:58:34 -2458.438115* 0.0310 FIRE: 7 18:58:34 -2458.440988* 0.0250 FIRE: 8 18:58:34 -2458.442547* 0.0207 FIRE: 9 18:58:34 -2458.442846* 0.0358 FIRE: 10 18:58:34 -2458.442946* 0.0350 FIRE: 11 18:58:34 -2458.443138* 0.0334 FIRE: 12 18:58:34 -2458.443408* 0.0310 FIRE: 13 18:58:34 -2458.443736* 0.0279 FIRE: 14 18:58:34 -2458.444100* 0.0242 FIRE: 15 18:58:34 -2458.444472* 0.0200 FIRE: 16 18:58:34 -2458.444830* 0.0153 FIRE: 17 18:58:34 -2458.445183* 0.0098 FIRE: 18 18:58:34 -2458.445498* 0.0071 FIRE: 19 18:58:34 -2458.445740* 0.0060 FIRE: 20 18:58:34 -2458.445895* 0.0090 FIRE: 21 18:58:34 -2458.445981* 0.0141 FIRE: 22 18:58:34 -2458.446045* 0.0173 FIRE: 23 18:58:34 -2458.446140* 0.0182 FIRE: 24 18:58:34 -2458.446294* 0.0164 FIRE: 25 18:58:34 -2458.446492* 0.0120 FIRE: 26 18:58:34 -2458.446670* 0.0052 FIRE: 27 18:58:34 -2458.446748* 0.0036 FIRE: 28 18:58:34 -2458.446760* 0.0034 FIRE: 29 18:58:34 -2458.446781* 0.0030 FIRE: 30 18:58:34 -2458.446809* 0.0026 FIRE: 31 18:58:34 -2458.446840* 0.0022 FIRE: 32 18:58:34 -2458.446869* 0.0017 FIRE: 33 18:58:34 -2458.446893* 0.0013 FIRE: 34 18:58:34 -2458.446911* 0.0010 Relaxation Completed. Steps: 34 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102428 Iterations: 331 Function evaluations: 615 Current VFE: 1.1024275596428197 Energy of Supercell: -2462.3999781594216 Unrelaxed Cell Volume: 14778.274318023612 Current Relaxed Cell Volume: 14772.870527773513 Current Relaxation Volume: 5.403790250098609 Current Cell: [[2.45370175e+01 0.00000000e+00 0.00000000e+00] [6.06081063e-05 2.45369998e+01 0.00000000e+00] [3.64154663e-05 2.90837595e-05 2.45370111e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:45 -2458.447551* 0.0015 FIRE: 1 18:58:45 -2458.447553* 0.0014 FIRE: 2 18:58:45 -2458.447556* 0.0012 FIRE: 3 18:58:45 -2458.447561* 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102417 Iterations: 225 Function evaluations: 458 Current VFE: 1.102417014833918 Energy of Supercell: -2462.3999781594216 Unrelaxed Cell Volume: 14778.274318023612 Current Relaxed Cell Volume: 14772.868341773126 Current Relaxation Volume: 5.4059762504857645 Current Cell: [[ 2.45370097e+01 0.00000000e+00 0.00000000e+00] [-8.34923030e-07 2.45370052e+01 0.00000000e+00] [-3.67963441e-06 1.21488811e-05 2.45370099e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:52 -2458.447561* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102417 Iterations: 144 Function evaluations: 334 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:57 -2458.447561* 0.0009 FIRE: 1 18:58:57 -2458.447562* 0.0009 FIRE: 2 18:58:57 -2458.447565* 0.0007 FIRE: 3 18:58:57 -2458.447568* 0.0007 FIRE: 4 18:58:57 -2458.447572* 0.0007 FIRE: 5 18:58:57 -2458.447576* 0.0006 FIRE: 6 18:58:57 -2458.447580* 0.0005 FIRE: 7 18:58:57 -2458.447584* 0.0004 FIRE: 8 18:58:57 -2458.447586* 0.0005 FIRE: 9 18:58:57 -2458.447589* 0.0006 FIRE: 10 18:58:57 -2458.447589* 0.0005 FIRE: 11 18:58:57 -2458.447589* 0.0005 FIRE: 12 18:58:57 -2458.447589* 0.0005 FIRE: 13 18:58:57 -2458.447590* 0.0005 FIRE: 14 18:58:57 -2458.447590* 0.0004 FIRE: 15 18:58:57 -2458.447590* 0.0004 FIRE: 16 18:58:57 -2458.447590* 0.0003 FIRE: 17 18:58:57 -2458.447590* 0.0003 FIRE: 18 18:58:57 -2458.447590* 0.0002 FIRE: 19 18:58:57 -2458.447590* 0.0001 FIRE: 20 18:58:57 -2458.447590* 0.0001 Optimization terminated successfully. Current function value: 1.102388 Iterations: 170 Function evaluations: 416 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.102387961831937 Vacancy Formation Energy (unrelaxed): 1.1387718974428935 Unrelaxed Cell Volume: 14778.274318023612 Relaxed Cell Volume: 14772.868341773126 Relaxation Volume: 5.4059762504857645 Relaxed Cell Vector: [24.537008179810144, -8.688448327286941e-07, 24.537008974478912, -3.7501797508997524e-06, 1.1555864985920198e-05, 24.537006116044953] Unrelaxed Cell Vector: [24.540000915527344, 0.0, 24.540000915527344, 0.0, 0.0, 24.540000915527344] Relaxed Cell: [[ 2.45370082e+01 0.00000000e+00 0.00000000e+00] [-8.68844833e-07 2.45370090e+01 0.00000000e+00] [-3.75017975e-06 1.15558650e-05 2.45370061e+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: [1.1387718974515337, 1.1387718974556265, 1.1387718974428935] Formation Energy By Size: [1.1019751875105612, 1.1022611006835632, 1.102387961831937] Relaxation Volume By Size: [5.401567656577754, 5.411553834926963, 5.4059762504857645] [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([ 1.13877190e+00, -5.36734828e-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, -0.03749681]), 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: [5.40156766 5.41155383] Fitting Results: (array([ 5.42203114, -1.30966273]), 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, 3.77787021e-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, -0.03764012]), 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: [5.41155383 5.40597625] Fitting Results: (array([5.39831473, 1.65488769]), 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, 5.60453624e-10]), array([6.45749929e-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, -0.03753325]), array([7.12415635e-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: [5.40156766 5.41155383 5.40597625] Fitting Results: (array([ 5.4116004 , -0.55578368]), array([3.0485254e-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, 2.24908187e-08, -7.61345234e-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, -0.03826167, 0.00252881]), 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: [5.40156766 5.41155383 5.40597625] Fitting Results: (array([ 5.37915314, 14.51231958, -52.31116105]), 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, 1.21354190e-08, -1.47168505e-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, -0.03791772, 0.00488821]), 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: [5.40156766 5.41155383 5.40597625] Fitting Results: (array([ 5.38473359, 7.39724274, -101.11779797]), 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, 8.73385052e-09, -3.92406555e-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 , -0.03780473, 0.01303379]), 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: [5.40156766 5.41155383 5.40597625] Fitting Results: (array([ 5.38832888, 5.06006393, -269.61805977]), 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: [[1.1387718974599197, 1.1387718974254035], [1.1387718974447394], [1.1387718973975156], [1.1387718974056376], [1.1387718974108696]] Formation Energy Fits By Size: [[1.1025610751601547, 1.1025622216511317], [1.1025615793995152], [1.1025631479550995], [1.1025628781866093], [1.102562704384174]] Relaxation Volume Fits By Size: [[5.422031136801539, 5.398314733396208], [5.411600401347815], [5.379153135942891], [5.384733588369555], [5.3883288793308]] [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" 1.1387718974254035 "source-unit" "eV" "source-std-uncert-value" 2.9053001981096457e-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" 2.8499999747210403 "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" 1.1025622216511317 "source-unit" "eV" "source-std-uncert-value" 2.9067765018203413e-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" 2.8499999747210403 "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" 5.398314733396208 "source-unit" "angstrom^3" "source-std-uncert-value" 0.01918316405318862 } "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" ] } } ]