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 Sim_LAMMPS_MEAM_KoGrabowskiNeugebauer_2015_NiTi__SM_770142935022_000 [3.521391734480858] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.08556694 0. 0. ] [ 0. 14.08556694 0. ] [ 0. 0. 14.08556694]] Unrelaxed Cell Vector: [14.085566937923431, 0.0, 14.085566937923431, 0.0, 0.0, 14.085566937923431] Unrelaxed Cell Energy: -1139.2000001216195 Energy of Unrelaxed Cell With Vacancy: -1139.2000001216195 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:27:18 -1133.218772* 0.1480 FIRE: 1 14:27:19 -1133.222283* 0.1326 FIRE: 2 14:27:19 -1133.227910* 0.1037 FIRE: 3 14:27:20 -1133.233506* 0.0647 FIRE: 4 14:27:20 -1133.237158* 0.0210 FIRE: 5 14:27:20 -1133.238127* 0.0267 FIRE: 6 14:27:20 -1133.238205* 0.0259 FIRE: 7 14:27:20 -1133.238352* 0.0242 FIRE: 8 14:27:20 -1133.238550* 0.0219 FIRE: 9 14:27:20 -1133.238776* 0.0189 FIRE: 10 14:27:21 -1133.239003* 0.0155 FIRE: 11 14:27:21 -1133.239210* 0.0116 FIRE: 12 14:27:21 -1133.239380* 0.0090 FIRE: 13 14:27:21 -1133.239515* 0.0065 FIRE: 14 14:27:21 -1133.239608* 0.0092 FIRE: 15 14:27:22 -1133.239669* 0.0122 FIRE: 16 14:27:22 -1133.239719* 0.0136 FIRE: 17 14:27:22 -1133.239778* 0.0130 FIRE: 18 14:27:22 -1133.239843* 0.0099 FIRE: 19 14:27:22 -1133.239888* 0.0057 FIRE: 20 14:27:22 -1133.239893* 0.0055 FIRE: 21 14:27:23 -1133.239904* 0.0052 FIRE: 22 14:27:23 -1133.239918* 0.0048 FIRE: 23 14:27:23 -1133.239935* 0.0042 FIRE: 24 14:27:23 -1133.239952* 0.0035 FIRE: 25 14:27:23 -1133.239968* 0.0028 FIRE: 26 14:27:23 -1133.239982* 0.0020 FIRE: 27 14:27:23 -1133.239994* 0.0013 FIRE: 28 14:27:24 -1133.240000* 0.0013 FIRE: 29 14:27:24 -1133.239999* 0.0022 FIRE: 30 14:27:24 -1133.240000* 0.0021 FIRE: 31 14:27:24 -1133.240000* 0.0021 FIRE: 32 14:27:25 -1133.240000* 0.0020 FIRE: 33 14:27:25 -1133.240000* 0.0019 FIRE: 34 14:27:25 -1133.240001* 0.0018 FIRE: 35 14:27:25 -1133.240001* 0.0017 FIRE: 36 14:27:25 -1133.240002* 0.0015 FIRE: 37 14:27:25 -1133.240002* 0.0013 FIRE: 38 14:27:25 -1133.240003* 0.0011 FIRE: 39 14:27:25 -1133.240004* 0.0008 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.509012 Iterations: 358 Function evaluations: 663 Current VFE: 1.5090123542652236 Energy of Supercell: -1139.2000001216195 Unrelaxed Cell Volume: 2794.621497430856 Current Relaxed Cell Volume: 2792.4369755541 Current Relaxation Volume: 2.1845218767557526 Current Cell: [[1.40818954e+01 0.00000000e+00 0.00000000e+00] [3.36882059e-05 1.40818958e+01 0.00000000e+00] [2.98734726e-05 4.65707401e-05 1.40818962e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:28:23 -1133.240988* 0.0012 FIRE: 1 14:28:23 -1133.240988* 0.0011 FIRE: 2 14:28:23 -1133.240989* 0.0008 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.509011 Iterations: 253 Function evaluations: 485 Current VFE: 1.5090114963697943 Energy of Supercell: -1139.2000001216195 Unrelaxed Cell Volume: 2794.621497430856 Current Relaxed Cell Volume: 2792.4360878525904 Current Relaxation Volume: 2.185409578265535 Current Cell: [[ 1.40818942e+01 0.00000000e+00 0.00000000e+00] [-5.71268511e-08 1.40818944e+01 0.00000000e+00] [ 7.71096768e-08 3.20268717e-08 1.40818943e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:29:13 -1133.240989* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.509011 Iterations: 93 Function evaluations: 246 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:29:41 -1133.240989* 0.0008 FIRE: 1 14:29:41 -1133.240989* 0.0007 FIRE: 2 14:29:42 -1133.240989* 0.0006 FIRE: 3 14:29:42 -1133.240989* 0.0004 FIRE: 4 14:29:42 -1133.240990* 0.0002 FIRE: 5 14:29:42 -1133.240990* 0.0001 FIRE: 6 14:29:42 -1133.240990* 0.0003 FIRE: 7 14:29:43 -1133.240990* 0.0003 FIRE: 8 14:29:43 -1133.240990* 0.0003 FIRE: 9 14:29:43 -1133.240990* 0.0002 FIRE: 10 14:29:43 -1133.240990* 0.0002 FIRE: 11 14:29:43 -1133.240990* 0.0002 FIRE: 12 14:29:43 -1133.240990* 0.0001 FIRE: 13 14:29:43 -1133.240990* 0.0001 FIRE: 14 14:29:43 -1133.240990* 0.0000 FIRE: 15 14:29:43 -1133.240990* 0.0000 FIRE: 16 14:29:43 -1133.240990* 0.0000 FIRE: 17 14:29:44 -1133.240990* 0.0000 FIRE: 18 14:29:44 -1133.240990* 0.0000 FIRE: 19 14:29:44 -1133.240990* 0.0000 FIRE: 20 14:29:44 -1133.240990* 0.0000 Optimization terminated successfully. Current function value: 1.509010 Iterations: 180 Function evaluations: 425 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.5090103953807557 Vacancy Formation Energy (unrelaxed): 1.5312276260951876 Unrelaxed Cell Volume: 2794.621497430856 Relaxed Cell Volume: 2792.4360878525904 Relaxation Volume: 2.185409578265535 Relaxed Cell Vector: [14.081890201017442, -5.624782615369623e-08, 14.081890547865314, 7.914011825797176e-08, 3.276313890310431e-08, 14.081890835936482] Unrelaxed Cell Vector: [14.085566937923431, 0.0, 14.085566937923431, 0.0, 0.0, 14.085566937923431] Relaxed Cell: [[ 1.40818902e+01 0.00000000e+00 0.00000000e+00] [-5.62478262e-08 1.40818905e+01 0.00000000e+00] [ 7.91401183e-08 3.27631389e-08 1.40818908e+01]] Unrelaxed Cell: [[14.08556694 0. 0. ] [ 0. 14.08556694 0. ] [ 0. 0. 14.08556694]] Supercell Size: 5 Unrelaxed Cell: [[17.60695867 0. 0. ] [ 0. 17.60695867 0. ] [ 0. 0. 17.60695867]] Unrelaxed Cell Vector: [17.60695867240429, 0.0, 17.60695867240429, 0.0, 0.0, 17.60695867240429] Unrelaxed Cell Energy: -2225.0000002375727 Energy of Unrelaxed Cell With Vacancy: -2225.0000002375727 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:30:23 -2219.018773* 0.1480 FIRE: 1 14:30:23 -2219.022283* 0.1326 FIRE: 2 14:30:23 -2219.027910* 0.1037 FIRE: 3 14:30:23 -2219.033506* 0.0647 FIRE: 4 14:30:23 -2219.037158* 0.0210 FIRE: 5 14:30:23 -2219.038126* 0.0267 FIRE: 6 14:30:24 -2219.038204* 0.0258 FIRE: 7 14:30:24 -2219.038351* 0.0242 FIRE: 8 14:30:24 -2219.038549* 0.0219 FIRE: 9 14:30:24 -2219.038775* 0.0189 FIRE: 10 14:30:24 -2219.039005* 0.0155 FIRE: 11 14:30:24 -2219.039214* 0.0116 FIRE: 12 14:30:24 -2219.039388* 0.0089 FIRE: 13 14:30:25 -2219.039531* 0.0064 FIRE: 14 14:30:25 -2219.039636* 0.0091 FIRE: 15 14:30:25 -2219.039714* 0.0122 FIRE: 16 14:30:25 -2219.039786* 0.0138 FIRE: 17 14:30:25 -2219.039874* 0.0132 FIRE: 18 14:30:25 -2219.039974* 0.0104 FIRE: 19 14:30:25 -2219.040061* 0.0055 FIRE: 20 14:30:25 -2219.040094* 0.0043 FIRE: 21 14:30:26 -2219.040100* 0.0041 FIRE: 22 14:30:26 -2219.040111* 0.0039 FIRE: 23 14:30:26 -2219.040126* 0.0035 FIRE: 24 14:30:26 -2219.040143* 0.0030 FIRE: 25 14:30:26 -2219.040160* 0.0025 FIRE: 26 14:30:26 -2219.040176* 0.0019 FIRE: 27 14:30:26 -2219.040189* 0.0016 FIRE: 28 14:30:27 -2219.040200* 0.0016 FIRE: 29 14:30:27 -2219.040208* 0.0014 FIRE: 30 14:30:27 -2219.040213* 0.0013 FIRE: 31 14:30:27 -2219.040215* 0.0012 FIRE: 32 14:30:27 -2219.040216* 0.0012 FIRE: 33 14:30:27 -2219.040216* 0.0011 FIRE: 34 14:30:27 -2219.040217* 0.0011 FIRE: 35 14:30:28 -2219.040218* 0.0010 Relaxation Completed. Steps: 35 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.509279 Iterations: 343 Function evaluations: 627 Current VFE: 1.5092786653176518 Energy of Supercell: -2225.0000002375727 Unrelaxed Cell Volume: 5458.245112169645 Current Relaxed Cell Volume: 5456.0649528110725 Current Relaxation Volume: 2.180159358572382 Current Cell: [[1.76046144e+01 0.00000000e+00 0.00000000e+00] [5.33333911e-05 1.76046136e+01 0.00000000e+00] [3.62792512e-05 4.19378212e-05 1.76046144e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:30:56 -2219.040722* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.509279 Iterations: 248 Function evaluations: 474 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:31:11 -2219.040722* 0.0010 FIRE: 1 14:31:11 -2219.040723* 0.0009 FIRE: 2 14:31:11 -2219.040725* 0.0007 FIRE: 3 14:31:11 -2219.040726* 0.0005 FIRE: 4 14:31:11 -2219.040727* 0.0004 FIRE: 5 14:31:11 -2219.040727* 0.0003 FIRE: 6 14:31:11 -2219.040727* 0.0003 FIRE: 7 14:31:11 -2219.040727* 0.0003 FIRE: 8 14:31:11 -2219.040727* 0.0003 FIRE: 9 14:31:11 -2219.040727* 0.0002 FIRE: 10 14:31:11 -2219.040727* 0.0002 FIRE: 11 14:31:11 -2219.040727* 0.0001 FIRE: 12 14:31:11 -2219.040728* 0.0001 FIRE: 13 14:31:12 -2219.040728* 0.0002 FIRE: 14 14:31:12 -2219.040728* 0.0002 FIRE: 15 14:31:12 -2219.040728* 0.0003 FIRE: 16 14:31:12 -2219.040728* 0.0003 FIRE: 17 14:31:12 -2219.040728* 0.0002 FIRE: 18 14:31:12 -2219.040728* 0.0001 FIRE: 19 14:31:12 -2219.040728* 0.0001 FIRE: 20 14:31:12 -2219.040728* 0.0002 Optimization terminated successfully. Current function value: 1.509272 Iterations: 268 Function evaluations: 557 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.5092722589702134 Vacancy Formation Energy (unrelaxed): 1.5312276260938233 Unrelaxed Cell Volume: 5458.245112169645 Relaxed Cell Volume: 5456.0649528110725 Relaxation Volume: 2.180159358572382 Relaxed Cell Vector: [17.604612438932904, -7.536246453559915e-08, 17.60461203002319, -9.910725128286658e-07, 1.2072015427181958e-06, 17.604611950702832] Unrelaxed Cell Vector: [17.60695867240429, 0.0, 17.60695867240429, 0.0, 0.0, 17.60695867240429] Relaxed Cell: [[ 1.76046124e+01 0.00000000e+00 0.00000000e+00] [-7.53624645e-08 1.76046120e+01 0.00000000e+00] [-9.91072513e-07 1.20720154e-06 1.76046120e+01]] Unrelaxed Cell: [[17.60695867 0. 0. ] [ 0. 17.60695867 0. ] [ 0. 0. 17.60695867]] Supercell Size: 6 Unrelaxed Cell: [[21.12835041 0. 0. ] [ 0. 21.12835041 0. ] [ 0. 0. 21.12835041]] Unrelaxed Cell Vector: [21.128350406885147, 0.0, 21.128350406885147, 0.0, 0.0, 21.128350406885147] Unrelaxed Cell Energy: -3844.8000004103574 Energy of Unrelaxed Cell With Vacancy: -3844.8000004103574 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:31:37 -3838.818773* 0.1480 FIRE: 1 14:31:37 -3838.822283* 0.1326 FIRE: 2 14:31:37 -3838.827910* 0.1037 FIRE: 3 14:31:37 -3838.833506* 0.0647 FIRE: 4 14:31:37 -3838.837158* 0.0210 FIRE: 5 14:31:37 -3838.838126* 0.0267 FIRE: 6 14:31:37 -3838.838204* 0.0258 FIRE: 7 14:31:37 -3838.838351* 0.0242 FIRE: 8 14:31:37 -3838.838549* 0.0219 FIRE: 9 14:31:38 -3838.838775* 0.0190 FIRE: 10 14:31:38 -3838.839004* 0.0155 FIRE: 11 14:31:38 -3838.839214* 0.0116 FIRE: 12 14:31:38 -3838.839388* 0.0089 FIRE: 13 14:31:38 -3838.839531* 0.0064 FIRE: 14 14:31:38 -3838.839636* 0.0091 FIRE: 15 14:31:38 -3838.839715* 0.0122 FIRE: 16 14:31:38 -3838.839791* 0.0138 FIRE: 17 14:31:38 -3838.839882* 0.0133 FIRE: 18 14:31:38 -3838.839991* 0.0104 FIRE: 19 14:31:38 -3838.840089* 0.0056 FIRE: 20 14:31:38 -3838.840139* 0.0043 FIRE: 21 14:31:38 -3838.840146* 0.0042 FIRE: 22 14:31:38 -3838.840157* 0.0039 FIRE: 23 14:31:38 -3838.840173* 0.0035 FIRE: 24 14:31:38 -3838.840191* 0.0030 FIRE: 25 14:31:38 -3838.840210* 0.0025 FIRE: 26 14:31:38 -3838.840228* 0.0019 FIRE: 27 14:31:38 -3838.840243* 0.0014 FIRE: 28 14:31:38 -3838.840257* 0.0015 FIRE: 29 14:31:38 -3838.840269* 0.0016 FIRE: 30 14:31:38 -3838.840278* 0.0015 FIRE: 31 14:31:38 -3838.840286* 0.0013 FIRE: 32 14:31:38 -3838.840293* 0.0016 FIRE: 33 14:31:38 -3838.840296* 0.0016 FIRE: 34 14:31:38 -3838.840298* 0.0018 FIRE: 35 14:31:38 -3838.840298* 0.0017 FIRE: 36 14:31:39 -3838.840300* 0.0016 FIRE: 37 14:31:39 -3838.840301* 0.0015 FIRE: 38 14:31:39 -3838.840303* 0.0013 FIRE: 39 14:31:39 -3838.840306* 0.0012 FIRE: 40 14:31:39 -3838.840308* 0.0011 FIRE: 41 14:31:39 -3838.840310* 0.0009 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.509400 Iterations: 350 Function evaluations: 649 Current VFE: 1.5093999890341365 Energy of Supercell: -3844.8000004103574 Unrelaxed Cell Volume: 9431.847553829137 Current Relaxed Cell Volume: 9429.672987493559 Current Relaxation Volume: 2.174566335577765 Current Cell: [[ 2.11267272e+01 0.00000000e+00 0.00000000e+00] [ 1.05845296e-05 2.11267262e+01 0.00000000e+00] [-1.45007253e-06 -6.81318240e-06 2.11267262e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:32:08 -3838.840600* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.509400 Iterations: 182 Function evaluations: 382 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:32:22 -3838.840600* 0.0010 FIRE: 1 14:32:22 -3838.840601* 0.0009 FIRE: 2 14:32:22 -3838.840602* 0.0008 FIRE: 3 14:32:23 -3838.840604* 0.0006 FIRE: 4 14:32:23 -3838.840606* 0.0004 FIRE: 5 14:32:23 -3838.840607* 0.0004 FIRE: 6 14:32:23 -3838.840608* 0.0003 FIRE: 7 14:32:23 -3838.840609* 0.0002 FIRE: 8 14:32:23 -3838.840609* 0.0002 FIRE: 9 14:32:23 -3838.840609* 0.0003 FIRE: 10 14:32:23 -3838.840609* 0.0003 FIRE: 11 14:32:23 -3838.840609* 0.0002 FIRE: 12 14:32:23 -3838.840609* 0.0002 FIRE: 13 14:32:23 -3838.840609* 0.0002 FIRE: 14 14:32:23 -3838.840610* 0.0002 FIRE: 15 14:32:23 -3838.840610* 0.0002 FIRE: 16 14:32:23 -3838.840610* 0.0001 FIRE: 17 14:32:23 -3838.840610* 0.0001 FIRE: 18 14:32:23 -3838.840610* 0.0001 FIRE: 19 14:32:23 -3838.840610* 0.0001 FIRE: 20 14:32:23 -3838.840610* 0.0001 Optimization terminated successfully. Current function value: 1.509390 Iterations: 186 Function evaluations: 440 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.5093901426434968 Vacancy Formation Energy (unrelaxed): 1.5312276260956423 Unrelaxed Cell Volume: 9431.847553829137 Relaxed Cell Volume: 9429.672987493559 Relaxation Volume: 2.174566335577765 Relaxed Cell Vector: [21.12672318804537, 1.0384548560704315e-05, 21.12672340166676, -1.4817210817362964e-06, -6.926940050409906e-06, 21.126723139125808] Unrelaxed Cell Vector: [21.128350406885147, 0.0, 21.128350406885147, 0.0, 0.0, 21.128350406885147] Relaxed Cell: [[ 2.11267232e+01 0.00000000e+00 0.00000000e+00] [ 1.03845486e-05 2.11267234e+01 0.00000000e+00] [-1.48172108e-06 -6.92694005e-06 2.11267231e+01]] Unrelaxed Cell: [[21.12835041 0. 0. ] [ 0. 21.12835041 0. ] [ 0. 0. 21.12835041]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.5312276260951876, 1.5312276260938233, 1.5312276260956423] Formation Energy By Size: [1.5090103953807557, 1.5092722589702134, 1.5093901426434968] Relaxation Volume By Size: [2.185409578265535, 2.180159358572382, 2.174566335577765] [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: [1.53122763 1.53122763] Fitting Results: (array([1.53122763e+00, 1.78897871e-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: [1.5090104 1.50927226] Fitting Results: (array([ 1.509547 , -0.03434277]), 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: [2.18540958 2.18015936] Fitting Results: (array([2.17465093, 0.6885534 ]), 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: [1.53122763 1.53122763] Fitting Results: (array([ 1.53122763e+00, -5.39642503e-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: [1.50927226 1.50939014] Fitting Results: (array([ 1.50955207, -0.03497647]), 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: [2.18015936 2.17456634] Fitting Results: (array([2.16688361, 1.65946836]), 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: [1.53122763 1.53122763 1.53122763] Fitting Results: (array([ 1.53122763e+00, -3.84141672e-12]), array([1.79119175e-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: [1.5090104 1.50927226 1.50939014] Fitting Results: (array([ 1.50954923, -0.03450392]), array([1.39300097e-12]), 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: [2.18540958 2.18015936 2.17456634] Fitting Results: (array([2.17123478, 0.93545507]), array([3.26990036e-06]), 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: [1.53122763 1.53122763 1.53122763] Fitting Results: (array([ 1.53122763e+00, -3.65629511e-09, 1.26800361e-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: [1.5090104 1.50927226 1.50939014] Fitting Results: (array([ 1.50955617, -0.03772491, 0.01118215]), 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: [2.18540958 2.18015936 2.17456634] Fitting Results: (array([ 2.16060803, 5.87038441, -17.13234099]), 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: [1.53122763 1.53122763 1.53122763] Fitting Results: (array([ 1.53122763e+00, -1.93162622e-09, 2.45105883e-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: [1.5090104 1.50927226 1.50939014] Fitting Results: (array([ 1.50955497, -0.03620397, 0.02161516]), 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: [2.18540958 2.18015936 2.17456634] Fitting Results: (array([ 2.16243567, 3.54013747, -33.11692113]), 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: [1.53122763 1.53122763 1.53122763] Fitting Results: (array([ 1.53122763e+00, -1.36510256e-09, 6.53544419e-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: [1.5090104 1.50927226 1.50939014] Fitting Results: (array([ 1.50955421, -0.03570437, 0.05763413]), 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: [2.18540958 2.18015936 2.17456634] Fitting Results: (array([ 2.16361316, 2.77469194, -88.30216045]), 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: [[1.531227626092391, 1.5312276260981406], [1.5312276260949205], [1.5312276261027864], [1.531227626101434], [1.5312276261005615]] Formation Energy Fits By Size: [[1.509547001096857, 1.509552070766139], [1.5095492307932497], [1.5095561667903272], [1.509554973900842], [1.5095542053637308]] Relaxation Volume Fits By Size: [[2.1746509313533355, 2.1668836116840606], [2.171234778605803], [2.1606080289049108], [2.1624356735589627], [2.163613161296996]] [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" 1.5312276260981406 "source-unit" "eV" "source-std-uncert-value" 9.846390639723909e-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" 3.521391734480858 "source-unit" "angstrom" } "host-b" { "source-value" 3.521391734480858 "source-unit" "angstrom" } "host-c" { "source-value" 3.521391734480858 "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" 4.450000000475034 "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" 3.521391734480858 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.521391734480858 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.521391734480858 "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" 1.509552070766139 "source-unit" "eV" "source-std-uncert-value" 1.0664371654294786e-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" 3.521391734480858 "source-unit" "angstrom" } "host-b" { "source-value" 3.521391734480858 "source-unit" "angstrom" } "host-c" { "source-value" 3.521391734480858 "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" 4.450000000475034 "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" 3.521391734480858 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.521391734480858 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.521391734480858 "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" 2.1668836116840606 "source-unit" "angstrom^3" "source-std-uncert-value" 0.007663760653502204 } "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" 3.521391734480858 "source-unit" "angstrom" } "host-b" { "source-value" 3.521391734480858 "source-unit" "angstrom" } "host-c" { "source-value" 3.521391734480858 "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" ] } } ]