Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Cu fcc EAM_Dynamo_WilliamsMishinHamilton_2006_CuAg__MO_128703483589_005 [3.614999994635582] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.45999998 0. 0. ] [ 0. 14.45999998 0. ] [ 0. 0. 14.45999998]] Unrelaxed Cell Vector: [14.459999978542328, 0.0, 14.459999978542328, 0.0, 0.0, 14.459999978542328] Unrelaxed Cell Energy: -906.2399919839062 Energy of Unrelaxed Cell With Vacancy: -906.2399919839062 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:38 -901.390807* 0.1665 FIRE: 1 19:09:38 -901.394250* 0.1554 FIRE: 2 19:09:38 -901.400279* 0.1340 FIRE: 3 19:09:38 -901.407440* 0.1041 FIRE: 4 19:09:38 -901.414121* 0.0680 FIRE: 5 19:09:38 -901.419050* 0.0344 FIRE: 6 19:09:38 -901.421716* 0.0315 FIRE: 7 19:09:38 -901.422516* 0.0367 FIRE: 8 19:09:38 -901.422630* 0.0357 FIRE: 9 19:09:38 -901.422849* 0.0337 FIRE: 10 19:09:38 -901.423155* 0.0308 FIRE: 11 19:09:38 -901.423523* 0.0271 FIRE: 12 19:09:38 -901.423924* 0.0226 FIRE: 13 19:09:38 -901.424329* 0.0176 FIRE: 14 19:09:38 -901.424708* 0.0121 FIRE: 15 19:09:38 -901.425071* 0.0101 FIRE: 16 19:09:38 -901.425382* 0.0099 FIRE: 17 19:09:38 -901.425610* 0.0093 FIRE: 18 19:09:38 -901.425754* 0.0149 FIRE: 19 19:09:38 -901.425843* 0.0196 FIRE: 20 19:09:38 -901.425923* 0.0217 FIRE: 21 19:09:38 -901.426024* 0.0207 FIRE: 22 19:09:38 -901.426139* 0.0163 FIRE: 23 19:09:38 -901.426216* 0.0088 FIRE: 24 19:09:38 -901.426228* 0.0085 FIRE: 25 19:09:38 -901.426250* 0.0081 FIRE: 26 19:09:38 -901.426281* 0.0074 FIRE: 27 19:09:38 -901.426317* 0.0065 FIRE: 28 19:09:38 -901.426355* 0.0054 FIRE: 29 19:09:38 -901.426391* 0.0042 FIRE: 30 19:09:38 -901.426421* 0.0029 FIRE: 31 19:09:38 -901.426446* 0.0020 FIRE: 32 19:09:38 -901.426460* 0.0012 FIRE: 33 19:09:38 -901.426460* 0.0023 FIRE: 34 19:09:38 -901.426460* 0.0023 FIRE: 35 19:09:38 -901.426461* 0.0022 FIRE: 36 19:09:38 -901.426462* 0.0022 FIRE: 37 19:09:38 -901.426463* 0.0021 FIRE: 38 19:09:38 -901.426464* 0.0020 FIRE: 39 19:09:38 -901.426465* 0.0019 FIRE: 40 19:09:38 -901.426466* 0.0017 FIRE: 41 19:09:38 -901.426468* 0.0016 FIRE: 42 19:09:38 -901.426469* 0.0013 FIRE: 43 19:09:38 -901.426471* 0.0011 FIRE: 44 19:09:38 -901.426472* 0.0008 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.271743 Iterations: 252 Function evaluations: 491 Current VFE: 1.2717425337878012 Energy of Supercell: -906.2399919839062 Unrelaxed Cell Volume: 3023.464522540144 Current Relaxed Cell Volume: 3019.9314682659237 Current Relaxation Volume: 3.533054274220376 Current Cell: [[1.44543660e+01 0.00000000e+00 0.00000000e+00] [4.20924691e-05 1.44543653e+01 0.00000000e+00] [6.49354022e-05 3.32711686e-05 1.44543648e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:45 -901.428249* 0.0010 FIRE: 1 19:09:45 -901.428250* 0.0009 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.271742 Iterations: 264 Function evaluations: 505 Current VFE: 1.2717422026330496 Energy of Supercell: -906.2399919839062 Unrelaxed Cell Volume: 3023.464522540144 Current Relaxed Cell Volume: 3019.9311635712334 Current Relaxation Volume: 3.533358968910761 Current Cell: [[1.44543657e+01 0.00000000e+00 0.00000000e+00] [5.13378144e-07 1.44543639e+01 0.00000000e+00] [2.30185718e-07 9.61640986e-07 1.44543651e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:54 -901.428250* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.271742 Iterations: 118 Function evaluations: 287 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:58 -901.428250* 0.0009 FIRE: 1 19:09:58 -901.428250* 0.0008 FIRE: 2 19:09:58 -901.428251* 0.0007 FIRE: 3 19:09:58 -901.428251* 0.0004 FIRE: 4 19:09:58 -901.428252* 0.0004 FIRE: 5 19:09:58 -901.428252* 0.0003 FIRE: 6 19:09:58 -901.428252* 0.0004 FIRE: 7 19:09:58 -901.428252* 0.0005 FIRE: 8 19:09:58 -901.428252* 0.0005 FIRE: 9 19:09:58 -901.428252* 0.0005 FIRE: 10 19:09:58 -901.428252* 0.0005 FIRE: 11 19:09:58 -901.428252* 0.0004 FIRE: 12 19:09:58 -901.428252* 0.0004 FIRE: 13 19:09:58 -901.428253* 0.0003 FIRE: 14 19:09:58 -901.428253* 0.0003 FIRE: 15 19:09:58 -901.428253* 0.0002 FIRE: 16 19:09:58 -901.428253* 0.0001 FIRE: 17 19:09:58 -901.428253* 0.0001 FIRE: 18 19:09:58 -901.428253* 0.0001 FIRE: 19 19:09:58 -901.428253* 0.0001 FIRE: 20 19:09:58 -901.428253* 0.0001 Optimization terminated successfully. Current function value: 1.271739 Iterations: 201 Function evaluations: 459 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.27173936880547 Vacancy Formation Energy (unrelaxed): 1.3091852579810848 Unrelaxed Cell Volume: 3023.464522540144 Relaxed Cell Volume: 3019.9311635712334 Relaxation Volume: 3.533358968910761 Relaxed Cell Vector: [14.454363387191558, 4.966289519852182e-07, 14.454363235017516, 2.3658382657883942e-07, 9.818857381419515e-07, 14.454363047336944] Unrelaxed Cell Vector: [14.459999978542328, 0.0, 14.459999978542328, 0.0, 0.0, 14.459999978542328] Relaxed Cell: [[1.44543634e+01 0.00000000e+00 0.00000000e+00] [4.96628952e-07 1.44543632e+01 0.00000000e+00] [2.36583827e-07 9.81885738e-07 1.44543630e+01]] Unrelaxed Cell: [[14.45999998 0. 0. ] [ 0. 14.45999998 0. ] [ 0. 0. 14.45999998]] Supercell Size: 5 Unrelaxed Cell: [[18.07499997 0. 0. ] [ 0. 18.07499997 0. ] [ 0. 0. 18.07499997]] Unrelaxed Cell Vector: [18.07499997317791, 0.0, 18.07499997317791, 0.0, 0.0, 18.07499997317791] Unrelaxed Cell Energy: -1769.99998434375 Energy of Unrelaxed Cell With Vacancy: -1769.99998434375 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:02 -1765.150799* 0.1665 FIRE: 1 19:10:02 -1765.154242* 0.1554 FIRE: 2 19:10:02 -1765.160271* 0.1340 FIRE: 3 19:10:02 -1765.167432* 0.1041 FIRE: 4 19:10:02 -1765.174115* 0.0680 FIRE: 5 19:10:02 -1765.179046* 0.0345 FIRE: 6 19:10:02 -1765.181717* 0.0315 FIRE: 7 19:10:02 -1765.182526* 0.0367 FIRE: 8 19:10:02 -1765.182640* 0.0357 FIRE: 9 19:10:02 -1765.182861* 0.0337 FIRE: 10 19:10:02 -1765.183169* 0.0308 FIRE: 11 19:10:02 -1765.183540* 0.0271 FIRE: 12 19:10:02 -1765.183945* 0.0226 FIRE: 13 19:10:02 -1765.184354* 0.0176 FIRE: 14 19:10:02 -1765.184740* 0.0122 FIRE: 15 19:10:02 -1765.185113* 0.0102 FIRE: 16 19:10:02 -1765.185437* 0.0099 FIRE: 17 19:10:02 -1765.185688* 0.0094 FIRE: 18 19:10:02 -1765.185866* 0.0150 FIRE: 19 19:10:02 -1765.186005* 0.0197 FIRE: 20 19:10:02 -1765.186156* 0.0219 FIRE: 21 19:10:02 -1765.186355* 0.0211 FIRE: 22 19:10:02 -1765.186593* 0.0168 FIRE: 23 19:10:02 -1765.186804* 0.0092 FIRE: 24 19:10:02 -1765.186894* 0.0049 FIRE: 25 19:10:02 -1765.186904* 0.0047 FIRE: 26 19:10:02 -1765.186923* 0.0044 FIRE: 27 19:10:02 -1765.186949* 0.0039 FIRE: 28 19:10:02 -1765.186977* 0.0033 FIRE: 29 19:10:02 -1765.187005* 0.0027 FIRE: 30 19:10:02 -1765.187029* 0.0022 FIRE: 31 19:10:02 -1765.187048* 0.0016 FIRE: 32 19:10:02 -1765.187062* 0.0016 FIRE: 33 19:10:02 -1765.187070* 0.0021 FIRE: 34 19:10:02 -1765.187074* 0.0022 FIRE: 35 19:10:02 -1765.187074* 0.0022 FIRE: 36 19:10:02 -1765.187075* 0.0021 FIRE: 37 19:10:02 -1765.187077* 0.0020 FIRE: 38 19:10:02 -1765.187079* 0.0018 FIRE: 39 19:10:02 -1765.187081* 0.0016 FIRE: 40 19:10:02 -1765.187083* 0.0013 FIRE: 41 19:10:02 -1765.187085* 0.0011 FIRE: 42 19:10:02 -1765.187087* 0.0008 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.271986 Iterations: 364 Function evaluations: 669 Current VFE: 1.2719864898635933 Energy of Supercell: -1769.99998434375 Unrelaxed Cell Volume: 5905.204145586214 Current Relaxed Cell Volume: 5901.671322134128 Current Relaxation Volume: 3.5328234520857222 Current Cell: [[ 1.80713949e+01 0.00000000e+00 0.00000000e+00] [ 1.66422572e-06 1.80713954e+01 0.00000000e+00] [-4.87068733e-08 8.99710497e-07 1.80713940e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:18 -1765.187998* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.271986 Iterations: 116 Function evaluations: 286 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:27 -1765.187998* 0.0008 FIRE: 1 19:10:27 -1765.187998* 0.0008 FIRE: 2 19:10:27 -1765.187999* 0.0006 FIRE: 3 19:10:27 -1765.188000* 0.0004 FIRE: 4 19:10:27 -1765.188001* 0.0002 FIRE: 5 19:10:27 -1765.188002* 0.0003 FIRE: 6 19:10:27 -1765.188002* 0.0004 FIRE: 7 19:10:27 -1765.188002* 0.0004 FIRE: 8 19:10:27 -1765.188003* 0.0004 FIRE: 9 19:10:27 -1765.188003* 0.0003 FIRE: 10 19:10:27 -1765.188004* 0.0002 FIRE: 11 19:10:27 -1765.188003* 0.0004 FIRE: 12 19:10:27 -1765.188004* 0.0004 FIRE: 13 19:10:27 -1765.188004* 0.0003 FIRE: 14 19:10:27 -1765.188004* 0.0003 FIRE: 15 19:10:27 -1765.188004* 0.0002 FIRE: 16 19:10:27 -1765.188004* 0.0002 FIRE: 17 19:10:27 -1765.188004* 0.0001 FIRE: 18 19:10:27 -1765.188004* 0.0001 FIRE: 19 19:10:27 -1765.188004* 0.0001 FIRE: 20 19:10:27 -1765.188004* 0.0001 Optimization terminated successfully. Current function value: 1.271981 Iterations: 186 Function evaluations: 422 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.2719805281383287 Vacancy Formation Energy (unrelaxed): 1.3091852579843817 Unrelaxed Cell Volume: 5905.204145586214 Relaxed Cell Volume: 5901.671322134128 Relaxation Volume: 3.5328234520857222 Relaxed Cell Vector: [18.071394621089162, 1.7134070011025116e-06, 18.071395145215405, -4.8067515462452466e-08, 9.313839608198019e-07, 18.07139375693406] Unrelaxed Cell Vector: [18.07499997317791, 0.0, 18.07499997317791, 0.0, 0.0, 18.07499997317791] Relaxed Cell: [[ 1.80713946e+01 0.00000000e+00 0.00000000e+00] [ 1.71340700e-06 1.80713951e+01 0.00000000e+00] [-4.80675155e-08 9.31383961e-07 1.80713938e+01]] Unrelaxed Cell: [[18.07499997 0. 0. ] [ 0. 18.07499997 0. ] [ 0. 0. 18.07499997]] Supercell Size: 6 Unrelaxed Cell: [[21.68999997 0. 0. ] [ 0. 21.68999997 0. ] [ 0. 0. 21.68999997]] Unrelaxed Cell Vector: [21.689999967813492, 0.0, 21.689999967813492, 0.0, 0.0, 21.689999967813492] Unrelaxed Cell Energy: -3058.559972946156 Energy of Unrelaxed Cell With Vacancy: -3058.559972946156 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:37 -3053.710788* 0.1665 FIRE: 1 19:10:37 -3053.714231* 0.1554 FIRE: 2 19:10:37 -3053.720260* 0.1340 FIRE: 3 19:10:37 -3053.727421* 0.1041 FIRE: 4 19:10:37 -3053.734104* 0.0680 FIRE: 5 19:10:37 -3053.739035* 0.0345 FIRE: 6 19:10:37 -3053.741706* 0.0315 FIRE: 7 19:10:37 -3053.742515* 0.0367 FIRE: 8 19:10:37 -3053.742630* 0.0357 FIRE: 9 19:10:37 -3053.742850* 0.0337 FIRE: 10 19:10:37 -3053.743158* 0.0308 FIRE: 11 19:10:37 -3053.743529* 0.0271 FIRE: 12 19:10:37 -3053.743934* 0.0226 FIRE: 13 19:10:37 -3053.744344* 0.0176 FIRE: 14 19:10:37 -3053.744731* 0.0122 FIRE: 15 19:10:37 -3053.745104* 0.0102 FIRE: 16 19:10:37 -3053.745430* 0.0100 FIRE: 17 19:10:37 -3053.745683* 0.0094 FIRE: 18 19:10:37 -3053.745863* 0.0150 FIRE: 19 19:10:37 -3053.746008* 0.0197 FIRE: 20 19:10:37 -3053.746167* 0.0219 FIRE: 21 19:10:37 -3053.746380* 0.0211 FIRE: 22 19:10:37 -3053.746640* 0.0169 FIRE: 23 19:10:37 -3053.746884* 0.0093 FIRE: 24 19:10:37 -3053.747024* 0.0049 FIRE: 25 19:10:37 -3053.747025* 0.0095 FIRE: 26 19:10:37 -3053.747043* 0.0091 FIRE: 27 19:10:37 -3053.747076* 0.0082 FIRE: 28 19:10:37 -3053.747118* 0.0069 FIRE: 29 19:10:37 -3053.747163* 0.0053 FIRE: 30 19:10:37 -3053.747204* 0.0035 FIRE: 31 19:10:37 -3053.747237* 0.0016 FIRE: 32 19:10:37 -3053.747259* 0.0023 FIRE: 33 19:10:37 -3053.747276* 0.0030 FIRE: 34 19:10:37 -3053.747289* 0.0034 FIRE: 35 19:10:37 -3053.747304* 0.0032 FIRE: 36 19:10:37 -3053.747319* 0.0029 FIRE: 37 19:10:37 -3053.747332* 0.0019 FIRE: 38 19:10:37 -3053.747331* 0.0010 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.272116 Iterations: 453 Function evaluations: 807 Current VFE: 1.27211575365709 Energy of Supercell: -3058.559972946156 Unrelaxed Cell Volume: 10204.192763572984 Current Relaxed Cell Volume: 10200.666023213898 Current Relaxation Volume: 3.526740359086034 Current Cell: [[ 2.16875006e+01 0.00000000e+00 0.00000000e+00] [-3.51493151e-06 2.16875036e+01 0.00000000e+00] [ 6.35996222e-07 -1.17973969e-06 2.16874984e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:52 -3053.747857* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.272116 Iterations: 116 Function evaluations: 300 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:56 -3053.747857* 0.0010 FIRE: 1 19:10:56 -3053.747859* 0.0009 FIRE: 2 19:10:56 -3053.747862* 0.0009 FIRE: 3 19:10:56 -3053.747865* 0.0008 FIRE: 4 19:10:56 -3053.747869* 0.0006 FIRE: 5 19:10:56 -3053.747872* 0.0006 FIRE: 6 19:10:56 -3053.747875* 0.0005 FIRE: 7 19:10:56 -3053.747876* 0.0004 FIRE: 8 19:10:56 -3053.747877* 0.0003 FIRE: 9 19:10:56 -3053.747878* 0.0003 FIRE: 10 19:10:56 -3053.747878* 0.0003 FIRE: 11 19:10:56 -3053.747878* 0.0003 FIRE: 12 19:10:56 -3053.747878* 0.0002 FIRE: 13 19:10:56 -3053.747878* 0.0002 FIRE: 14 19:10:56 -3053.747878* 0.0002 FIRE: 15 19:10:56 -3053.747879* 0.0002 FIRE: 16 19:10:56 -3053.747879* 0.0002 FIRE: 17 19:10:56 -3053.747879* 0.0001 FIRE: 18 19:10:56 -3053.747879* 0.0001 FIRE: 19 19:10:56 -3053.747879* 0.0001 FIRE: 20 19:10:56 -3053.747879* 0.0001 Optimization terminated successfully. Current function value: 1.272094 Iterations: 168 Function evaluations: 419 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.2720937488779782 Vacancy Formation Energy (unrelaxed): 1.3091852579768783 Unrelaxed Cell Volume: 10204.192763572984 Relaxed Cell Volume: 10200.666023213898 Relaxation Volume: 3.526740359086034 Relaxed Cell Vector: [21.687496789442037, -3.4734892449033143e-06, 21.68749854065795, 6.508306826068831e-07, -1.1955536110359095e-06, 21.687497455328213] Unrelaxed Cell Vector: [21.689999967813492, 0.0, 21.689999967813492, 0.0, 0.0, 21.689999967813492] Relaxed Cell: [[ 2.16874968e+01 0.00000000e+00 0.00000000e+00] [-3.47348924e-06 2.16874985e+01 0.00000000e+00] [ 6.50830683e-07 -1.19555361e-06 2.16874975e+01]] Unrelaxed Cell: [[21.68999997 0. 0. ] [ 0. 21.68999997 0. ] [ 0. 0. 21.68999997]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.3091852579810848, 1.3091852579843817, 1.3091852579768783] Formation Energy By Size: [1.27173936880547, 1.2719805281383287, 1.2720937488779782] Relaxation Volume By Size: [3.533358968910761, 3.5328234520857222, 3.526740359086034] [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: [1.30918526 1.30918526] Fitting Results: (array([ 1.30918526e+00, -4.32377731e-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: [1.27173937 1.27198053] Fitting Results: (array([ 1.27223355, -0.03162745]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [3.53335897 3.53282345] Fitting Results: (array([3.5322616 , 0.07023171]), 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: [1.30918526 1.30918526] Fitting Results: (array([1.30918526e+00, 2.22621167e-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: [1.27198053 1.27209375] Fitting Results: (array([ 1.27224927, -0.03359297]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [3.53282345 3.52674036] Fitting Results: (array([3.51838446, 1.80487375]), 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: [1.30918526 1.30918526 1.30918526] Fitting Results: (array([1.30918526e+00, 2.43727490e-10]), array([2.45179102e-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: [1.27173937 1.27198053 1.27209375] Fitting Results: (array([ 1.27224046, -0.03212728]), array([1.34005947e-11]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [3.53335897 3.53282345 3.52674036] Fitting Results: (array([3.52615828, 0.5113476 ]), array([1.04373889e-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: [1.30918526 1.30918526 1.30918526] Fitting Results: (array([ 1.30918526e+00, 1.37568403e-08, -4.69127806e-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: [1.27173937 1.27198053 1.27209375] Fitting Results: (array([ 1.27226198, -0.04211751, 0.03468259]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [3.53335897 3.53282345 3.52674036] Fitting Results: (array([ 3.50717247, 9.32811963, -30.60873512]), 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: [1.30918526 1.30918526 1.30918526] Fitting Results: (array([ 1.30918526e+00, 7.37602156e-09, -9.06826952e-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: [1.27173937 1.27198053 1.27209375] Fitting Results: (array([ 1.27225828, -0.03740018, 0.06704166]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [3.53335897 3.53282345 3.52674036] Fitting Results: (array([ 3.51043775, 5.16488758, -59.16687437]), 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: [1.30918526 1.30918526 1.30918526] Fitting Results: (array([ 1.30918526e+00, 5.28003372e-09, -2.41794153e-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: [1.27173937 1.27198053 1.27209375] Fitting Results: (array([ 1.27225589, -0.03585062, 0.17875825]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [3.53335897 3.53282345 3.52674036] Fitting Results: (array([ 3.51254146, 3.79733836, -157.761128 ]), 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: [[1.30918525798784, 1.309185257966572], [1.3091852579784864], [1.3091852579493877], [1.3091852579543923], [1.3091852579576158]] Formation Energy Fits By Size: [[1.2722335477662456, 1.272249271872002], [1.2722404634011582], [1.2722619761163882], [1.2722582762457708], [1.27225589254811]] Relaxation Volume Fits By Size: [[3.5322615983676466, 3.518384462108441], [3.526158280984265], [3.507172471223518], [3.510437751265746], [3.51254145736772]] [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" 1.309185257966572 "source-unit" "eV" "source-std-uncert-value" 2.200477911174619e-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" 3.614999994635582 "source-unit" "angstrom" } "host-b" { "source-value" 3.614999994635582 "source-unit" "angstrom" } "host-c" { "source-value" 3.614999994635582 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.539999968687146 "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" 3.614999994635582 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.614999994635582 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.614999994635582 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Cu" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 1.272249271872002 "source-unit" "eV" "source-std-uncert-value" 2.540881990928256e-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" 3.614999994635582 "source-unit" "angstrom" } "host-b" { "source-value" 3.614999994635582 "source-unit" "angstrom" } "host-c" { "source-value" 3.614999994635582 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.539999968687146 "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" 3.614999994635582 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.614999994635582 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.614999994635582 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Cu" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 3.518384462108441 "source-unit" "angstrom^3" "source-std-uncert-value" 0.012127175080202002 } "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" 3.614999994635582 "source-unit" "angstrom" } "host-b" { "source-value" 3.614999994635582 "source-unit" "angstrom" } "host-c" { "source-value" 3.614999994635582 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cu" ] } } ]