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_Williams_Mishin_CuAg__MO_128703483589_004 [3.61500003934] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.46000016 0. 0. ] [ 0. 14.46000016 0. ] [ 0. 0. 14.46000016]] Unrelaxed Cell Vector: [14.46000015736, 0.0, 14.46000015736, 0.0, 0.0, 14.46000015736] Unrelaxed Cell Energy: -906.239991984 Energy of Unrelaxed Cell With Vacancy: -906.239991984 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 12:11:57 -901.390807 0.1665 FIRE: 1 12:11:57 -901.394250 0.1554 FIRE: 2 12:11:57 -901.400278 0.1340 FIRE: 3 12:11:57 -901.407439 0.1041 FIRE: 4 12:11:57 -901.414121 0.0680 FIRE: 5 12:11:57 -901.419050 0.0344 FIRE: 6 12:11:57 -901.421716 0.0315 FIRE: 7 12:11:57 -901.422516 0.0367 FIRE: 8 12:11:57 -901.422630 0.0357 FIRE: 9 12:11:57 -901.422849 0.0337 FIRE: 10 12:11:57 -901.423155 0.0308 FIRE: 11 12:11:57 -901.423523 0.0271 FIRE: 12 12:11:57 -901.423924 0.0226 FIRE: 13 12:11:57 -901.424329 0.0176 FIRE: 14 12:11:57 -901.424708 0.0121 FIRE: 15 12:11:57 -901.425071 0.0101 FIRE: 16 12:11:57 -901.425382 0.0099 FIRE: 17 12:11:57 -901.425610 0.0093 FIRE: 18 12:11:57 -901.425754 0.0149 FIRE: 19 12:11:57 -901.425843 0.0196 FIRE: 20 12:11:57 -901.425923 0.0217 FIRE: 21 12:11:57 -901.426024 0.0207 FIRE: 22 12:11:57 -901.426139 0.0163 FIRE: 23 12:11:57 -901.426216 0.0088 FIRE: 24 12:11:57 -901.426228 0.0085 FIRE: 25 12:11:57 -901.426250 0.0081 FIRE: 26 12:11:57 -901.426281 0.0074 FIRE: 27 12:11:57 -901.426317 0.0065 FIRE: 28 12:11:57 -901.426355 0.0054 FIRE: 29 12:11:57 -901.426391 0.0042 FIRE: 30 12:11:57 -901.426421 0.0029 FIRE: 31 12:11:57 -901.426446 0.0020 FIRE: 32 12:11:57 -901.426460 0.0012 FIRE: 33 12:11:57 -901.426460 0.0023 FIRE: 34 12:11:57 -901.426460 0.0023 FIRE: 35 12:11:57 -901.426461 0.0022 FIRE: 36 12:11:57 -901.426461 0.0022 FIRE: 37 12:11:57 -901.426462 0.0021 FIRE: 38 12:11:57 -901.426464 0.0020 FIRE: 39 12:11:57 -901.426465 0.0019 FIRE: 40 12:11:57 -901.426466 0.0017 FIRE: 41 12:11:57 -901.426468 0.0016 FIRE: 42 12:11:57 -901.426469 0.0013 FIRE: 43 12:11:57 -901.426471 0.0011 FIRE: 44 12:11:57 -901.426472 0.0008 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.271743 Iterations: 247 Function evaluations: 497 Current VFE: 1.27174253061 Energy of Supercell: -906.239991984 Unrelaxed Cell Volume: 3023.46463471 Current Relaxed Cell Volume: 3019.93136183 Current Relaxation Volume: 3.53327287903 Current Cell: [[1.44543658e+01 0.00000000e+00 0.00000000e+00] [5.70778672e-05 1.44543640e+01 0.00000000e+00] [3.38374750e-05 4.21281287e-05 1.44543659e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 12:12:05 -901.428249 0.0010 FIRE: 1 12:12:05 -901.428250 0.0009 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.271742 Iterations: 211 Function evaluations: 436 Current VFE: 1.27174220255 Energy of Supercell: -906.239991984 Unrelaxed Cell Volume: 3023.46463471 Current Relaxed Cell Volume: 3019.93143 Current Relaxation Volume: 3.53320470667 Current Cell: [[ 1.44543661e+01 0.00000000e+00 0.00000000e+00] [-2.65002420e-07 1.44543644e+01 0.00000000e+00] [-3.89470187e-07 3.89873146e-07 1.44543655e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 12:12:14 -901.428250 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.271742 Iterations: 137 Function evaluations: 315 Step Time Energy fmax FIRE: 0 12:12:21 -901.428250 0.0009 FIRE: 1 12:12:21 -901.428250 0.0008 FIRE: 2 12:12:21 -901.428251 0.0007 FIRE: 3 12:12:21 -901.428251 0.0004 FIRE: 4 12:12:21 -901.428252 0.0004 FIRE: 5 12:12:21 -901.428252 0.0003 FIRE: 6 12:12:21 -901.428252 0.0004 FIRE: 7 12:12:21 -901.428252 0.0005 FIRE: 8 12:12:21 -901.428252 0.0005 FIRE: 9 12:12:21 -901.428252 0.0005 FIRE: 10 12:12:21 -901.428252 0.0005 FIRE: 11 12:12:21 -901.428252 0.0004 FIRE: 12 12:12:21 -901.428252 0.0004 FIRE: 13 12:12:21 -901.428253 0.0003 FIRE: 14 12:12:21 -901.428253 0.0003 FIRE: 15 12:12:21 -901.428253 0.0002 FIRE: 16 12:12:21 -901.428253 0.0001 FIRE: 17 12:12:21 -901.428253 0.0001 FIRE: 18 12:12:21 -901.428253 0.0001 FIRE: 19 12:12:21 -901.428253 0.0001 Optimization terminated successfully. Current function value: 1.271739 Iterations: 208 Function evaluations: 469 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.27173936872 Vacancy Formation Energy (unrelaxed): 1.30918534613 Unrelaxed Cell Volume: 3023.46463471 Relaxed Cell Volume: 3019.93143 Relaxation Volume: 3.53320470667 Relaxed Cell Vector: [14.45436301946422, -2.708888149920497e-07, 14.454364015191583, -3.961242912866684e-07, 3.83181098262255e-07, 14.454362413526244] Unrelaxed Cell Vector: [14.46000015736, 0.0, 14.46000015736, 0.0, 0.0, 14.46000015736] Relaxed Cell: [[ 1.44543630e+01 0.00000000e+00 0.00000000e+00] [-2.70888815e-07 1.44543640e+01 0.00000000e+00] [-3.96124291e-07 3.83181098e-07 1.44543624e+01]] Unrelaxed Cell: [[14.46000016 0. 0. ] [ 0. 14.46000016 0. ] [ 0. 0. 14.46000016]] Supercell Size: 5 Unrelaxed Cell: [[18.0750002 0. 0. ] [ 0. 18.0750002 0. ] [ 0. 0. 18.0750002]] Unrelaxed Cell Vector: [18.0750001967, 0.0, 18.0750001967, 0.0, 0.0, 18.0750001967] Unrelaxed Cell Energy: -1769.99998434 Energy of Unrelaxed Cell With Vacancy: -1769.99998434 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 12:12:31 -1765.150799 0.1665 FIRE: 1 12:12:31 -1765.154242 0.1554 FIRE: 2 12:12:31 -1765.160271 0.1340 FIRE: 3 12:12:31 -1765.167432 0.1041 FIRE: 4 12:12:31 -1765.174115 0.0680 FIRE: 5 12:12:31 -1765.179046 0.0345 FIRE: 6 12:12:31 -1765.181717 0.0315 FIRE: 7 12:12:31 -1765.182525 0.0367 FIRE: 8 12:12:31 -1765.182640 0.0357 FIRE: 9 12:12:31 -1765.182861 0.0337 FIRE: 10 12:12:31 -1765.183169 0.0308 FIRE: 11 12:12:31 -1765.183540 0.0271 FIRE: 12 12:12:31 -1765.183945 0.0226 FIRE: 13 12:12:31 -1765.184354 0.0176 FIRE: 14 12:12:31 -1765.184740 0.0122 FIRE: 15 12:12:31 -1765.185113 0.0102 FIRE: 16 12:12:31 -1765.185437 0.0099 FIRE: 17 12:12:31 -1765.185688 0.0094 FIRE: 18 12:12:31 -1765.185866 0.0150 FIRE: 19 12:12:31 -1765.186005 0.0197 FIRE: 20 12:12:31 -1765.186156 0.0219 FIRE: 21 12:12:31 -1765.186354 0.0211 FIRE: 22 12:12:31 -1765.186593 0.0168 FIRE: 23 12:12:31 -1765.186803 0.0092 FIRE: 24 12:12:31 -1765.186894 0.0049 FIRE: 25 12:12:31 -1765.186904 0.0047 FIRE: 26 12:12:31 -1765.186923 0.0044 FIRE: 27 12:12:31 -1765.186949 0.0039 FIRE: 28 12:12:31 -1765.186977 0.0033 FIRE: 29 12:12:31 -1765.187005 0.0027 FIRE: 30 12:12:31 -1765.187029 0.0022 FIRE: 31 12:12:31 -1765.187048 0.0016 FIRE: 32 12:12:31 -1765.187062 0.0016 FIRE: 33 12:12:31 -1765.187070 0.0021 FIRE: 34 12:12:31 -1765.187074 0.0022 FIRE: 35 12:12:31 -1765.187074 0.0022 FIRE: 36 12:12:31 -1765.187075 0.0021 FIRE: 37 12:12:31 -1765.187077 0.0020 FIRE: 38 12:12:31 -1765.187079 0.0018 FIRE: 39 12:12:31 -1765.187081 0.0016 FIRE: 40 12:12:31 -1765.187083 0.0013 FIRE: 41 12:12:31 -1765.187085 0.0011 FIRE: 42 12:12:31 -1765.187086 0.0008 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.271987 Iterations: 349 Function evaluations: 653 Current VFE: 1.27198650163 Energy of Supercell: -1769.99998434 Unrelaxed Cell Volume: 5905.20436466 Current Relaxed Cell Volume: 5901.6716069 Current Relaxation Volume: 3.53275776301 Current Cell: [[1.80713946e+01 0.00000000e+00 0.00000000e+00] [3.74002944e-05 1.80713951e+01 0.00000000e+00] [1.63301696e-05 3.18400110e-05 1.80713954e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 12:12:53 -1765.187998 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.271986 Iterations: 273 Function evaluations: 509 Step Time Energy fmax FIRE: 0 12:13:10 -1765.187998 0.0008 FIRE: 1 12:13:10 -1765.187998 0.0008 FIRE: 2 12:13:10 -1765.187999 0.0006 FIRE: 3 12:13:10 -1765.188000 0.0004 FIRE: 4 12:13:10 -1765.188001 0.0002 FIRE: 5 12:13:10 -1765.188002 0.0003 FIRE: 6 12:13:10 -1765.188002 0.0004 FIRE: 7 12:13:10 -1765.188002 0.0004 FIRE: 8 12:13:10 -1765.188003 0.0004 FIRE: 9 12:13:10 -1765.188003 0.0003 FIRE: 10 12:13:10 -1765.188004 0.0002 FIRE: 11 12:13:10 -1765.188003 0.0004 FIRE: 12 12:13:10 -1765.188004 0.0004 FIRE: 13 12:13:10 -1765.188004 0.0003 FIRE: 14 12:13:10 -1765.188004 0.0003 FIRE: 15 12:13:10 -1765.188004 0.0002 FIRE: 16 12:13:10 -1765.188004 0.0002 FIRE: 17 12:13:10 -1765.188004 0.0001 FIRE: 18 12:13:10 -1765.188004 0.0001 FIRE: 19 12:13:11 -1765.188004 0.0001 Optimization terminated successfully. Current function value: 1.271981 Iterations: 297 Function evaluations: 602 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.27198052936 Vacancy Formation Energy (unrelaxed): 1.30918534613 Unrelaxed Cell Volume: 5905.20436466 Relaxed Cell Volume: 5901.6716069 Relaxation Volume: 3.53275776301 Relaxed Cell Vector: [18.07140407169885, 5.398549463031728e-06, 18.07139337747077, 9.300175217007884e-06, 2.5203996540662408e-06, 18.071390520100366] Unrelaxed Cell Vector: [18.0750001967, 0.0, 18.0750001967, 0.0, 0.0, 18.0750001967] Relaxed Cell: [[1.80714041e+01 0.00000000e+00 0.00000000e+00] [5.39854946e-06 1.80713934e+01 0.00000000e+00] [9.30017522e-06 2.52039965e-06 1.80713905e+01]] Unrelaxed Cell: [[18.0750002 0. 0. ] [ 0. 18.0750002 0. ] [ 0. 0. 18.0750002]] Supercell Size: 6 Unrelaxed Cell: [[21.69000024 0. 0. ] [ 0. 21.69000024 0. ] [ 0. 0. 21.69000024]] Unrelaxed Cell Vector: [21.69000023604, 0.0, 21.69000023604, 0.0, 0.0, 21.69000023604] Unrelaxed Cell Energy: -3058.55997295 Energy of Unrelaxed Cell With Vacancy: -3058.55997295 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 12:13:32 -3053.710788 0.1665 FIRE: 1 12:13:32 -3053.714230 0.1554 FIRE: 2 12:13:32 -3053.720260 0.1340 FIRE: 3 12:13:32 -3053.727421 0.1041 FIRE: 4 12:13:32 -3053.734103 0.0680 FIRE: 5 12:13:32 -3053.739035 0.0345 FIRE: 6 12:13:32 -3053.741706 0.0315 FIRE: 7 12:13:32 -3053.742514 0.0367 FIRE: 8 12:13:32 -3053.742629 0.0357 FIRE: 9 12:13:32 -3053.742850 0.0337 FIRE: 10 12:13:32 -3053.743158 0.0308 FIRE: 11 12:13:32 -3053.743529 0.0271 FIRE: 12 12:13:32 -3053.743934 0.0226 FIRE: 13 12:13:32 -3053.744344 0.0176 FIRE: 14 12:13:32 -3053.744730 0.0122 FIRE: 15 12:13:32 -3053.745104 0.0102 FIRE: 16 12:13:32 -3053.745430 0.0100 FIRE: 17 12:13:32 -3053.745682 0.0094 FIRE: 18 12:13:32 -3053.745863 0.0150 FIRE: 19 12:13:32 -3053.746008 0.0197 FIRE: 20 12:13:32 -3053.746167 0.0219 FIRE: 21 12:13:32 -3053.746380 0.0211 FIRE: 22 12:13:32 -3053.746640 0.0169 FIRE: 23 12:13:32 -3053.746884 0.0093 FIRE: 24 12:13:32 -3053.747024 0.0049 FIRE: 25 12:13:32 -3053.747025 0.0095 FIRE: 26 12:13:32 -3053.747043 0.0091 FIRE: 27 12:13:32 -3053.747076 0.0082 FIRE: 28 12:13:33 -3053.747118 0.0069 FIRE: 29 12:13:33 -3053.747163 0.0053 FIRE: 30 12:13:33 -3053.747204 0.0035 FIRE: 31 12:13:33 -3053.747236 0.0016 FIRE: 32 12:13:33 -3053.747259 0.0023 FIRE: 33 12:13:33 -3053.747276 0.0030 FIRE: 34 12:13:33 -3053.747289 0.0034 FIRE: 35 12:13:33 -3053.747304 0.0032 FIRE: 36 12:13:33 -3053.747319 0.0029 FIRE: 37 12:13:33 -3053.747332 0.0019 FIRE: 38 12:13:33 -3053.747331 0.0010 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.272116 Iterations: 463 Function evaluations: 792 Current VFE: 1.27211575632 Energy of Supercell: -3058.55997295 Unrelaxed Cell Volume: 10204.1931421 Current Relaxed Cell Volume: 10200.6670219 Current Relaxation Volume: 3.52612021106 Current Cell: [[ 2.16874997e+01 0.00000000e+00 0.00000000e+00] [ 1.87281102e-06 2.16875023e+01 0.00000000e+00] [-9.96858474e-09 -2.01475062e-06 2.16875028e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 12:14:09 -3053.747857 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.272116 Iterations: 105 Function evaluations: 273 Step Time Energy fmax FIRE: 0 12:14:21 -3053.747857 0.0010 FIRE: 1 12:14:21 -3053.747859 0.0009 FIRE: 2 12:14:21 -3053.747862 0.0009 FIRE: 3 12:14:21 -3053.747865 0.0008 FIRE: 4 12:14:21 -3053.747869 0.0006 FIRE: 5 12:14:21 -3053.747872 0.0006 FIRE: 6 12:14:21 -3053.747875 0.0005 FIRE: 7 12:14:21 -3053.747876 0.0004 FIRE: 8 12:14:21 -3053.747877 0.0003 FIRE: 9 12:14:21 -3053.747878 0.0003 FIRE: 10 12:14:21 -3053.747878 0.0003 FIRE: 11 12:14:22 -3053.747878 0.0003 FIRE: 12 12:14:22 -3053.747878 0.0002 FIRE: 13 12:14:22 -3053.747878 0.0002 FIRE: 14 12:14:22 -3053.747878 0.0002 FIRE: 15 12:14:22 -3053.747879 0.0002 FIRE: 16 12:14:22 -3053.747879 0.0002 FIRE: 17 12:14:22 -3053.747879 0.0001 FIRE: 18 12:14:22 -3053.747879 0.0001 FIRE: 19 12:14:22 -3053.747879 0.0001 Optimization terminated successfully. Current function value: 1.272094 Iterations: 198 Function evaluations: 456 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.27209375137 Vacancy Formation Energy (unrelaxed): 1.30918534614 Unrelaxed Cell Volume: 10204.1931421 Relaxed Cell Volume: 10200.6670219 Relaxation Volume: 3.52612021106 Relaxed Cell Vector: [21.687498416752074, 1.9202116145956647e-06, 21.687495001507553, -9.848740193568486e-09, -2.0761504811739932e-06, 21.687498141338992] Unrelaxed Cell Vector: [21.69000023604, 0.0, 21.69000023604, 0.0, 0.0, 21.69000023604] Relaxed Cell: [[ 2.16874984e+01 0.00000000e+00 0.00000000e+00] [ 1.92021161e-06 2.16874950e+01 0.00000000e+00] [-9.84874019e-09 -2.07615048e-06 2.16874981e+01]] Unrelaxed Cell: [[21.69000024 0. 0. ] [ 0. 21.69000024 0. ] [ 0. 0. 21.69000024]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.309185346131244, 1.3091853461321534, 1.3091853461414757] Formation Energy By Size: [1.2717393687156573, 1.2719805293593254, 1.2720937513704484] Relaxation Volume By Size: [3.5332047066722225, 3.532757763011432, 3.526120211059606] [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: [1.30918535 1.30918535] Fitting Results: (array([ 1.30918535e+00, -1.19306444e-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, -0.03162763]), 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: [3.53320471 3.53275776] Fitting Results: (array([3.53228884, 0.05861556]), 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: [1.30918535 1.30918535] Fitting Results: (array([ 1.30918535e+00, -2.76594734e-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([ 1.27224928, -0.03359334]), 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: [3.53275776 3.52612021] Fitting Results: (array([3.51700269, 1.96938355]), 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: [1.30918535 1.30918535 1.30918535] Fitting Results: (array([ 1.30918535e+00, -7.92303409e-10]), array([2.42988696e-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([ 1.27224047, -0.0321275 ]), array([1.34033948e-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: [3.53320471 3.53275776 3.52612021] Fitting Results: (array([3.52556582, 0.54451992]), array([1.26644999e-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: [1.30918535 1.30918535 1.30918535] Fitting Results: (array([ 1.30918535e+00, -1.42449184e-08, 4.67027533e-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, -0.04211878, 0.03468621]), 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: [3.53320471 3.53275776 3.52612021] Fitting Results: (array([ 3.5046523 , 10.25649818, -33.71657668]), 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: [1.30918535 1.30918535 1.30918535] Fitting Results: (array([ 1.30918535e+00, -7.89266637e-09, 9.02767112e-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, -0.03740095, 0.06704866]), 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: [3.53320471 3.53275776 3.52612021] Fitting Results: (array([ 3.50824912, 5.67055458, -65.17435133]), 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: [1.30918535 1.30918535 1.30918535] Fitting Results: (array([ 1.30918535e+00, -5.80606224e-09, 2.40711647e-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([ 1.2722559 , -0.03585123, 0.17877693]), 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: [3.53320471 3.53275776 3.52612021] Fitting Results: (array([ 3.51056642, 4.16415199, -173.77931981]), 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: [list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])] Unrelaxed Formation Energy Fits By Size: [list([1.309185346133107, 1.3091853461542813]) list([1.3091853461424197]) list([1.309185346171389]) list([1.3091853461664067]) list([1.309185346163196])] Formation Energy Fits By Size: [list([1.2722335503625175, 1.2722492761110022]) list([1.2722404667199205]) list([1.2722619816826253]) list([1.2722582814254748]) list([1.272255897478784])] Relaxation Volume Fits By Size: [list([3.5322888385148636, 3.5170026946422626]) list([3.525565824062898]) list([3.5046523002551284]) list([3.508249118761303]) list([3.5105664235380076])] [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" 1.3091853461542813 "source-unit" "eV" "source-std-uncert-value" 2.2004946458771258e-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" 3.61500003934 "source-unit" "angstrom" } "host-b" { "source-value" 3.61500003934 "source-unit" "angstrom" } "host-c" { "source-value" 3.61500003934 "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" 3.5399999686871566 "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" 3.61500003934 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.61500003934 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.61500003934 "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" 1.2722492761110022 "source-unit" "eV" "source-std-uncert-value" 2.5409628468771487e-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" 3.61500003934 "source-unit" "angstrom" } "host-b" { "source-value" 3.61500003934 "source-unit" "angstrom" } "host-c" { "source-value" 3.61500003934 "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" 3.5399999686871566 "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" 3.61500003934 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.61500003934 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.61500003934 "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" 3.5170026946422626 "source-unit" "angstrom^3" "source-std-uncert-value" 0.01381789312824792 } "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" 3.61500003934 "source-unit" "angstrom" } "host-b" { "source-value" 3.61500003934 "source-unit" "angstrom" } "host-c" { "source-value" 3.61500003934 "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" ] } } ]