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: Ni fcc EAM_Dynamo_FoilesHoyt_2006_Ni__MO_776437554506_000 [3.5200000628829002] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.08000025 0. 0. ] [ 0. 14.08000025 0. ] [ 0. 0. 14.08000025]] Unrelaxed Cell Vector: [14.080000251531601, 0.0, 14.080000251531601, 0.0, 0.0, 14.080000251531601] Unrelaxed Cell Energy: -1139.2000013481847 Energy of Unrelaxed Cell With Vacancy: -1139.2000013481847 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:14 -1132.987205* 0.3181 FIRE: 1 13:58:14 -1132.999641* 0.2834 FIRE: 2 13:58:14 -1133.019050* 0.2183 FIRE: 3 13:58:14 -1133.037275* 0.1305 FIRE: 4 13:58:14 -1133.047646* 0.0606 FIRE: 5 13:58:14 -1133.048898* 0.0592 FIRE: 6 13:58:14 -1133.049326* 0.0574 FIRE: 7 13:58:14 -1133.050123* 0.0540 FIRE: 8 13:58:14 -1133.051178* 0.0489 FIRE: 9 13:58:14 -1133.052349* 0.0425 FIRE: 10 13:58:14 -1133.053483* 0.0349 FIRE: 11 13:58:14 -1133.054442* 0.0265 FIRE: 12 13:58:14 -1133.055134* 0.0176 FIRE: 13 13:58:14 -1133.055559* 0.0154 FIRE: 14 13:58:14 -1133.055712* 0.0270 FIRE: 15 13:58:14 -1133.055731* 0.0267 FIRE: 16 13:58:14 -1133.055767* 0.0261 FIRE: 17 13:58:14 -1133.055820* 0.0253 FIRE: 18 13:58:14 -1133.055886* 0.0241 FIRE: 19 13:58:14 -1133.055963* 0.0227 FIRE: 20 13:58:14 -1133.056048* 0.0210 FIRE: 21 13:58:14 -1133.056137* 0.0191 FIRE: 22 13:58:14 -1133.056237* 0.0169 FIRE: 23 13:58:14 -1133.056343* 0.0142 FIRE: 24 13:58:14 -1133.056452* 0.0110 FIRE: 25 13:58:14 -1133.056557* 0.0076 FIRE: 26 13:58:14 -1133.056653* 0.0079 FIRE: 27 13:58:14 -1133.056740* 0.0086 FIRE: 28 13:58:14 -1133.056822* 0.0093 FIRE: 29 13:58:14 -1133.056907* 0.0091 FIRE: 30 13:58:14 -1133.056997* 0.0078 FIRE: 31 13:58:14 -1133.057083* 0.0060 FIRE: 32 13:58:14 -1133.057136* 0.0041 FIRE: 33 13:58:14 -1133.057122* 0.0035 FIRE: 34 13:58:14 -1133.057123* 0.0035 FIRE: 35 13:58:14 -1133.057126* 0.0033 FIRE: 36 13:58:14 -1133.057129* 0.0031 FIRE: 37 13:58:14 -1133.057133* 0.0028 FIRE: 38 13:58:14 -1133.057138* 0.0025 FIRE: 39 13:58:14 -1133.057142* 0.0021 FIRE: 40 13:58:14 -1133.057146* 0.0017 FIRE: 41 13:58:14 -1133.057149* 0.0015 FIRE: 42 13:58:14 -1133.057153* 0.0014 FIRE: 43 13:58:14 -1133.057156* 0.0013 FIRE: 44 13:58:14 -1133.057158* 0.0010 FIRE: 45 13:58:14 -1133.057160* 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.691796 Iterations: 365 Function evaluations: 671 Current VFE: 1.6917959957813764 Energy of Supercell: -1139.2000013481847 Unrelaxed Cell Volume: 2791.3094615957034 Current Relaxed Cell Volume: 2789.0303951603614 Current Relaxation Volume: 2.2790664353419743 Current Cell: [[1.40761671e+01 0.00000000e+00 0.00000000e+00] [3.61530768e-05 1.40761678e+01 0.00000000e+00] [3.18268172e-05 4.43348007e-05 1.40761665e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:17 -1133.058205* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.691796 Iterations: 251 Function evaluations: 494 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:19 -1133.058205* 0.0009 FIRE: 1 13:58:19 -1133.058206* 0.0008 FIRE: 2 13:58:19 -1133.058207* 0.0007 FIRE: 3 13:58:19 -1133.058207* 0.0004 FIRE: 4 13:58:19 -1133.058208* 0.0002 FIRE: 5 13:58:19 -1133.058208* 0.0002 FIRE: 6 13:58:19 -1133.058208* 0.0002 FIRE: 7 13:58:19 -1133.058208* 0.0002 FIRE: 8 13:58:19 -1133.058208* 0.0002 FIRE: 9 13:58:19 -1133.058208* 0.0002 FIRE: 10 13:58:19 -1133.058208* 0.0001 FIRE: 11 13:58:19 -1133.058208* 0.0001 FIRE: 12 13:58:19 -1133.058208* 0.0001 FIRE: 13 13:58:19 -1133.058208* 0.0001 FIRE: 14 13:58:19 -1133.058208* 0.0001 FIRE: 15 13:58:19 -1133.058208* 0.0001 FIRE: 16 13:58:19 -1133.058208* 0.0001 FIRE: 17 13:58:19 -1133.058208* 0.0001 FIRE: 18 13:58:19 -1133.058208* 0.0001 FIRE: 19 13:58:19 -1133.058208* 0.0001 FIRE: 20 13:58:19 -1133.058208* 0.0001 Optimization terminated successfully. Current function value: 1.691793 Iterations: 341 Function evaluations: 667 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.6917934921414144 Vacancy Formation Energy (unrelaxed): 1.7627962399826629 Unrelaxed Cell Volume: 2791.3094615957034 Relaxed Cell Volume: 2789.0303951603614 Relaxation Volume: 2.2790664353419743 Relaxed Cell Vector: [14.076164842517814, 1.634330879103828e-07, 14.076165205938214, 1.7937638599081787e-07, -9.744480266892466e-08, 14.076164873413013] Unrelaxed Cell Vector: [14.080000251531601, 0.0, 14.080000251531601, 0.0, 0.0, 14.080000251531601] Relaxed Cell: [[ 1.40761648e+01 0.00000000e+00 0.00000000e+00] [ 1.63433088e-07 1.40761652e+01 0.00000000e+00] [ 1.79376386e-07 -9.74448027e-08 1.40761649e+01]] Unrelaxed Cell: [[14.08000025 0. 0. ] [ 0. 14.08000025 0. ] [ 0. 0. 14.08000025]] Supercell Size: 5 Unrelaxed Cell: [[17.60000031 0. 0. ] [ 0. 17.60000031 0. ] [ 0. 0. 17.60000031]] Unrelaxed Cell Vector: [17.6000003144145, 0.0, 17.6000003144145, 0.0, 0.0, 17.6000003144145] Unrelaxed Cell Energy: -2225.000002633054 Energy of Unrelaxed Cell With Vacancy: -2225.000002633054 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:21 -2218.787206* 0.3181 FIRE: 1 13:58:21 -2218.799642* 0.2834 FIRE: 2 13:58:21 -2218.819051* 0.2183 FIRE: 3 13:58:21 -2218.837278* 0.1305 FIRE: 4 13:58:21 -2218.847651* 0.0606 FIRE: 5 13:58:21 -2218.848904* 0.0592 FIRE: 6 13:58:21 -2218.849332* 0.0574 FIRE: 7 13:58:21 -2218.850129* 0.0540 FIRE: 8 13:58:21 -2218.851185* 0.0489 FIRE: 9 13:58:21 -2218.852356* 0.0425 FIRE: 10 13:58:21 -2218.853491* 0.0349 FIRE: 11 13:58:21 -2218.854453* 0.0265 FIRE: 12 13:58:21 -2218.855148* 0.0177 FIRE: 13 13:58:21 -2218.855578* 0.0154 FIRE: 14 13:58:21 -2218.855736* 0.0270 FIRE: 15 13:58:21 -2218.855755* 0.0267 FIRE: 16 13:58:21 -2218.855792* 0.0261 FIRE: 17 13:58:21 -2218.855845* 0.0253 FIRE: 18 13:58:21 -2218.855912* 0.0241 FIRE: 19 13:58:21 -2218.855990* 0.0227 FIRE: 20 13:58:21 -2218.856077* 0.0210 FIRE: 21 13:58:21 -2218.856168* 0.0192 FIRE: 22 13:58:21 -2218.856271* 0.0169 FIRE: 23 13:58:21 -2218.856383* 0.0142 FIRE: 24 13:58:21 -2218.856499* 0.0111 FIRE: 25 13:58:21 -2218.856614* 0.0076 FIRE: 26 13:58:21 -2218.856725* 0.0080 FIRE: 27 13:58:21 -2218.856832* 0.0088 FIRE: 28 13:58:21 -2218.856940* 0.0093 FIRE: 29 13:58:21 -2218.857058* 0.0093 FIRE: 30 13:58:21 -2218.857187* 0.0081 FIRE: 31 13:58:21 -2218.857319* 0.0059 FIRE: 32 13:58:21 -2218.857425* 0.0040 FIRE: 33 13:58:21 -2218.857471* 0.0024 FIRE: 34 13:58:21 -2218.857454* 0.0055 FIRE: 35 13:58:21 -2218.857458* 0.0053 FIRE: 36 13:58:21 -2218.857466* 0.0050 FIRE: 37 13:58:21 -2218.857477* 0.0045 FIRE: 38 13:58:21 -2218.857489* 0.0038 FIRE: 39 13:58:21 -2218.857500* 0.0031 FIRE: 40 13:58:21 -2218.857510* 0.0022 FIRE: 41 13:58:21 -2218.857517* 0.0015 FIRE: 42 13:58:21 -2218.857522* 0.0021 FIRE: 43 13:58:22 -2218.857525* 0.0025 FIRE: 44 13:58:22 -2218.857529* 0.0026 FIRE: 45 13:58:22 -2218.857532* 0.0023 FIRE: 46 13:58:22 -2218.857536* 0.0017 FIRE: 47 13:58:22 -2218.857538* 0.0012 FIRE: 48 13:58:22 -2218.857539* 0.0012 FIRE: 49 13:58:22 -2218.857539* 0.0011 FIRE: 50 13:58:22 -2218.857539* 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: 1.691928 Iterations: 289 Function evaluations: 551 Current VFE: 1.691928362082308 Energy of Supercell: -2225.000002633054 Unrelaxed Cell Volume: 5451.776292179112 Current Relaxed Cell Volume: 5449.499179258307 Current Relaxation Volume: 2.2771129208049388 Current Cell: [[1.75975494e+01 0.00000000e+00 0.00000000e+00] [7.42602598e-05 1.75975494e+01 0.00000000e+00] [3.20061030e-05 4.45310087e-05 1.75975499e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:25 -2218.858074* 0.0010 FIRE: 1 13:58:25 -2218.858075* 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.691928 Iterations: 249 Function evaluations: 478 Current VFE: 1.6919278071636654 Energy of Supercell: -2225.000002633054 Unrelaxed Cell Volume: 5451.776292179112 Current Relaxed Cell Volume: 5449.498864907102 Current Relaxation Volume: 2.277427272009845 Current Cell: [[ 1.75975499e+01 0.00000000e+00 0.00000000e+00] [ 3.54877320e-08 1.75975485e+01 0.00000000e+00] [ 1.01715652e-06 -1.21962850e-06 1.75975492e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:28 -2218.858075* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.691928 Iterations: 107 Function evaluations: 278 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:29 -2218.858075* 0.0010 FIRE: 1 13:58:29 -2218.858075* 0.0009 FIRE: 2 13:58:29 -2218.858076* 0.0007 FIRE: 3 13:58:29 -2218.858077* 0.0005 FIRE: 4 13:58:29 -2218.858077* 0.0005 FIRE: 5 13:58:29 -2218.858078* 0.0004 FIRE: 6 13:58:29 -2218.858078* 0.0003 FIRE: 7 13:58:29 -2218.858078* 0.0002 FIRE: 8 13:58:29 -2218.858078* 0.0002 FIRE: 9 13:58:29 -2218.858078* 0.0002 FIRE: 10 13:58:29 -2218.858078* 0.0002 FIRE: 11 13:58:29 -2218.858078* 0.0001 FIRE: 12 13:58:29 -2218.858078* 0.0001 FIRE: 13 13:58:29 -2218.858078* 0.0001 FIRE: 14 13:58:29 -2218.858078* 0.0001 FIRE: 15 13:58:29 -2218.858078* 0.0001 FIRE: 16 13:58:29 -2218.858078* 0.0001 FIRE: 17 13:58:29 -2218.858078* 0.0001 FIRE: 18 13:58:30 -2218.858078* 0.0001 FIRE: 19 13:58:30 -2218.858078* 0.0001 FIRE: 20 13:58:30 -2218.858078* 0.0001 Optimization terminated successfully. Current function value: 1.691924 Iterations: 175 Function evaluations: 420 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.691924159548762 Vacancy Formation Energy (unrelaxed): 1.7627962399842545 Unrelaxed Cell Volume: 5451.776292179112 Relaxed Cell Volume: 5449.498864907102 Relaxation Volume: 2.277427272009845 Relaxed Cell Vector: [17.597548403149354, 3.570259576644483e-08, 17.59754770816381, 1.041982699603718e-06, -1.2513005894703372e-06, 17.597547727501038] Unrelaxed Cell Vector: [17.6000003144145, 0.0, 17.6000003144145, 0.0, 0.0, 17.6000003144145] Relaxed Cell: [[ 1.75975484e+01 0.00000000e+00 0.00000000e+00] [ 3.57025958e-08 1.75975477e+01 0.00000000e+00] [ 1.04198270e-06 -1.25130059e-06 1.75975477e+01]] Unrelaxed Cell: [[17.60000031 0. 0. ] [ 0. 17.60000031 0. ] [ 0. 0. 17.60000031]] Supercell Size: 6 Unrelaxed Cell: [[21.12000038 0. 0. ] [ 0. 21.12000038 0. ] [ 0. 0. 21.12000038]] Unrelaxed Cell Vector: [21.1200003772974, 0.0, 21.1200003772974, 0.0, 0.0, 21.1200003772974] Unrelaxed Cell Energy: -3844.8000045493086 Energy of Unrelaxed Cell With Vacancy: -3844.8000045493086 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:32 -3838.587208* 0.3181 FIRE: 1 13:58:32 -3838.599644* 0.2834 FIRE: 2 13:58:32 -3838.619053* 0.2183 FIRE: 3 13:58:32 -3838.637280* 0.1305 FIRE: 4 13:58:32 -3838.647653* 0.0606 FIRE: 5 13:58:32 -3838.648905* 0.0592 FIRE: 6 13:58:32 -3838.649334* 0.0574 FIRE: 7 13:58:32 -3838.650131* 0.0540 FIRE: 8 13:58:32 -3838.651187* 0.0489 FIRE: 9 13:58:32 -3838.652358* 0.0425 FIRE: 10 13:58:32 -3838.653494* 0.0349 FIRE: 11 13:58:32 -3838.654456* 0.0265 FIRE: 12 13:58:32 -3838.655151* 0.0177 FIRE: 13 13:58:32 -3838.655580* 0.0154 FIRE: 14 13:58:32 -3838.655739* 0.0270 FIRE: 15 13:58:32 -3838.655758* 0.0267 FIRE: 16 13:58:32 -3838.655794* 0.0261 FIRE: 17 13:58:32 -3838.655848* 0.0253 FIRE: 18 13:58:32 -3838.655915* 0.0241 FIRE: 19 13:58:32 -3838.655993* 0.0227 FIRE: 20 13:58:32 -3838.656080* 0.0210 FIRE: 21 13:58:32 -3838.656172* 0.0192 FIRE: 22 13:58:32 -3838.656275* 0.0169 FIRE: 23 13:58:32 -3838.656387* 0.0142 FIRE: 24 13:58:32 -3838.656503* 0.0111 FIRE: 25 13:58:32 -3838.656619* 0.0076 FIRE: 26 13:58:32 -3838.656731* 0.0080 FIRE: 27 13:58:32 -3838.656840* 0.0088 FIRE: 28 13:58:32 -3838.656950* 0.0093 FIRE: 29 13:58:32 -3838.657071* 0.0093 FIRE: 30 13:58:32 -3838.657206* 0.0082 FIRE: 31 13:58:32 -3838.657347* 0.0060 FIRE: 32 13:58:32 -3838.657467* 0.0041 FIRE: 33 13:58:32 -3838.657534* 0.0023 FIRE: 34 13:58:32 -3838.657545* 0.0054 FIRE: 35 13:58:32 -3838.657550* 0.0052 FIRE: 36 13:58:32 -3838.657559* 0.0048 FIRE: 37 13:58:32 -3838.657571* 0.0043 FIRE: 38 13:58:32 -3838.657585* 0.0037 FIRE: 39 13:58:32 -3838.657598* 0.0029 FIRE: 40 13:58:32 -3838.657611* 0.0021 FIRE: 41 13:58:32 -3838.657621* 0.0014 FIRE: 42 13:58:32 -3838.657631* 0.0020 FIRE: 43 13:58:32 -3838.657639* 0.0024 FIRE: 44 13:58:32 -3838.657648* 0.0025 FIRE: 45 13:58:32 -3838.657658* 0.0022 FIRE: 46 13:58:32 -3838.657668* 0.0018 FIRE: 47 13:58:32 -3838.657675* 0.0013 FIRE: 48 13:58:32 -3838.657678* 0.0013 FIRE: 49 13:58:32 -3838.657678* 0.0013 FIRE: 50 13:58:32 -3838.657679* 0.0012 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.692017 Iterations: 425 Function evaluations: 748 Current VFE: 1.6920168919905336 Energy of Supercell: -3844.8000045493086 Unrelaxed Cell Volume: 9420.669432885514 Current Relaxed Cell Volume: 9418.395603428236 Current Relaxation Volume: 2.2738294572773157 Current Cell: [[ 2.11183004e+01 0.00000000e+00 0.00000000e+00] [ 2.54978044e-06 2.11183020e+01 0.00000000e+00] [-1.31594413e-06 1.07478251e-06 2.11183007e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:39 -3838.657988* 0.0016 FIRE: 1 13:58:39 -3838.657989* 0.0014 FIRE: 2 13:58:39 -3838.657990* 0.0012 FIRE: 3 13:58:39 -3838.657992* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.692012 Iterations: 123 Function evaluations: 301 Current VFE: 1.692012233679634 Energy of Supercell: -3844.8000045493086 Unrelaxed Cell Volume: 9420.669432885514 Current Relaxed Cell Volume: 9418.394120468021 Current Relaxation Volume: 2.275312417492387 Current Cell: [[ 2.11183001e+01 0.00000000e+00 0.00000000e+00] [ 2.52434258e-06 2.11182993e+01 0.00000000e+00] [-1.35468161e-06 1.09032936e-06 2.11183003e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:42 -3838.657992* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.692012 Iterations: 101 Function evaluations: 265 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:44 -3838.657992* 0.0008 FIRE: 1 13:58:44 -3838.657993* 0.0008 FIRE: 2 13:58:44 -3838.657994* 0.0007 FIRE: 3 13:58:44 -3838.657995* 0.0006 FIRE: 4 13:58:44 -3838.657996* 0.0005 FIRE: 5 13:58:44 -3838.657997* 0.0004 FIRE: 6 13:58:44 -3838.657999* 0.0002 FIRE: 7 13:58:44 -3838.657999* 0.0002 FIRE: 8 13:58:44 -3838.658000* 0.0002 FIRE: 9 13:58:44 -3838.658001* 0.0002 FIRE: 10 13:58:44 -3838.658001* 0.0003 FIRE: 11 13:58:44 -3838.658002* 0.0003 FIRE: 12 13:58:44 -3838.658002* 0.0002 FIRE: 13 13:58:44 -3838.658002* 0.0002 FIRE: 14 13:58:44 -3838.658002* 0.0002 FIRE: 15 13:58:44 -3838.658002* 0.0002 FIRE: 16 13:58:44 -3838.658002* 0.0001 FIRE: 17 13:58:44 -3838.658002* 0.0001 FIRE: 18 13:58:44 -3838.658002* 0.0001 FIRE: 19 13:58:44 -3838.658002* 0.0001 FIRE: 20 13:58:44 -3838.658002* 0.0000 Optimization terminated successfully. Current function value: 1.692002 Iterations: 204 Function evaluations: 460 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.6920023349634903 Vacancy Formation Energy (unrelaxed): 1.7627962399874377 Unrelaxed Cell Volume: 9420.669432885514 Relaxed Cell Volume: 9418.394120468021 Relaxation Volume: 2.275312417492387 Relaxed Cell Vector: [21.118297425119458, 2.5162734183455334e-06, 21.11829707363995, -1.3751331863401494e-06, 1.1054394749641027e-06, 21.118297828877232] Unrelaxed Cell Vector: [21.1200003772974, 0.0, 21.1200003772974, 0.0, 0.0, 21.1200003772974] Relaxed Cell: [[ 2.11182974e+01 0.00000000e+00 0.00000000e+00] [ 2.51627342e-06 2.11182971e+01 0.00000000e+00] [-1.37513319e-06 1.10543947e-06 2.11182978e+01]] Unrelaxed Cell: [[21.12000038 0. 0. ] [ 0. 21.12000038 0. ] [ 0. 0. 21.12000038]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.7627962399826629, 1.7627962399842545, 1.7627962399874377] Formation Energy By Size: [1.6917934921414144, 1.691924159548762, 1.6920023349634903] Relaxation Volume By Size: [2.2790664353419743, 2.277427272009845, 2.275312417492387] [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: [1.76279624 1.76279624] Fitting Results: (array([ 1.76279624e+00, -2.08755384e-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: [1.69179349 1.69192416] Fitting Results: (array([ 1.69206125, -0.01713671]), 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: [2.27906644 2.27742727] Fitting Results: (array([2.27570749, 0.21497224]), 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: [1.76279624 1.76279624] Fitting Results: (array([ 1.76279624e+00, -9.44374383e-10]), 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: [1.69192416 1.69200233] Fitting Results: (array([ 1.69210972, -0.0231949 ]), 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: [2.27742727 2.27531242] Fitting Results: (array([2.2724074 , 0.62748431]), 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: [1.76279624 1.76279624 1.76279624] Fitting Results: (array([ 1.76279624e+00, -3.95837355e-10]), array([1.87764327e-24]), 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: [1.69179349 1.69192416 1.69200233] Fitting Results: (array([ 1.69208257, -0.0186773 ]), array([1.27308823e-10]), 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: [2.27906644 2.27742727 2.27531242] Fitting Results: (array([2.27425608, 0.31987321]), array([5.90262848e-07]), 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: [1.76279624 1.76279624 1.76279624] Fitting Results: (array([ 1.76279624e+00, -4.13539489e-09, 1.29824301e-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: [1.69179349 1.69192416 1.69200233] Fitting Results: (array([ 1.69214888, -0.04946965, 0.10690025]), 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: [2.27906644 2.27742727 2.27531242] Fitting Results: (array([ 2.26974109, 2.41657373, -7.27900763]), 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: [1.76279624 1.76279624 1.76279624] Fitting Results: (array([ 1.76279624e+00, -2.36959604e-09, 2.50951177e-08]), 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: [1.69179349 1.69192416 1.69200233] Fitting Results: (array([ 1.69213747, -0.03492967, 0.20663884]), 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: [2.27906644 2.27742727 2.27531242] Fitting Results: (array([ 2.2705176 , 1.42652309, -14.07036679]), 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: [1.76279624 1.76279624 1.76279624] Fitting Results: (array([ 1.76279624e+00, -1.78956190e-09, 6.69130170e-08]), 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: [1.69179349 1.69192416 1.69200233] Fitting Results: (array([ 1.69213013, -0.03015354, 0.55097681]), 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: [2.27906644 2.27742727 2.27531242] Fitting Results: (array([ 2.27101788, 1.10130869, -37.51688694]), 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: [[1.7627962399859232, 1.76279623999181], [1.7627962399885126], [1.7627962399965666], [1.7627962399951815], [1.7627962399942885]] Formation Energy Fits By Size: [[1.6920612532220438, 1.692109718774931], [1.6920825689060515], [1.6921488763739512], [1.6921374724646994], [1.6921301253235135]] Relaxation Volume Fits By Size: [[2.27570749408761, 2.272407397550824], [2.2742560752801855], [2.2697410943886505], [2.270517604697242], [2.2710178832195433]] [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" 1.76279623999181 "source-unit" "eV" "source-std-uncert-value" 9.898716143653707e-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" [ "fcc" ] } "host-a" { "source-value" 3.5200000628829002 "source-unit" "angstrom" } "host-b" { "source-value" 3.5200000628829002 "source-unit" "angstrom" } "host-c" { "source-value" 3.5200000628829002 "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" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.450000005266394 "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" 3.5200000628829002 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5200000628829002 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5200000628829002 "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" [ "Ni" ] } } { "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" 1.692109718774931 "source-unit" "eV" "source-std-uncert-value" 4.038938155403851e-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" 3.5200000628829002 "source-unit" "angstrom" } "host-b" { "source-value" 3.5200000628829002 "source-unit" "angstrom" } "host-c" { "source-value" 3.5200000628829002 "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" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.450000005266394 "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" 3.5200000628829002 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5200000628829002 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5200000628829002 "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" [ "Ni" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 2.272407397550824 "source-unit" "angstrom^3" "source-std-uncert-value" 0.004249191338066989 } "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" 3.5200000628829002 "source-unit" "angstrom" } "host-b" { "source-value" 3.5200000628829002 "source-unit" "angstrom" } "host-c" { "source-value" 3.5200000628829002 "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" [ "Ni" ] } } ]