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 Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 [3.620000004768371] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.48000002 0. 0. ] [ 0. 14.48000002 0. ] [ 0. 0. 14.48000002]] Unrelaxed Cell Vector: [14.480000019073485, 0.0, 14.480000019073485, 0.0, 0.0, 14.480000019073485] Unrelaxed Cell Energy: -906.2400000598776 Energy of Unrelaxed Cell With Vacancy: -906.2400000598776 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:56:21 -901.564836* 0.1570 FIRE: 1 19:56:21 -901.567893* 0.1479 FIRE: 2 19:56:22 -901.573301* 0.1304 FIRE: 3 19:56:22 -901.579831* 0.1056 FIRE: 4 19:56:22 -901.586072* 0.0752 FIRE: 5 19:56:22 -901.590803* 0.0412 FIRE: 6 19:56:22 -901.593364* 0.0279 FIRE: 7 19:56:22 -901.593928* 0.0255 FIRE: 8 19:56:23 -901.594003* 0.0251 FIRE: 9 19:56:23 -901.594149* 0.0242 FIRE: 10 19:56:23 -901.594354* 0.0229 FIRE: 11 19:56:23 -901.594604* 0.0212 FIRE: 12 19:56:23 -901.594883* 0.0192 FIRE: 13 19:56:24 -901.595171* 0.0169 FIRE: 14 19:56:24 -901.595451* 0.0143 FIRE: 15 19:56:24 -901.595730* 0.0113 FIRE: 16 19:56:25 -901.595984* 0.0078 FIRE: 17 19:56:25 -901.596183* 0.0058 FIRE: 18 19:56:25 -901.596311* 0.0086 FIRE: 19 19:56:26 -901.596375* 0.0123 FIRE: 20 19:56:26 -901.596406* 0.0146 FIRE: 21 19:56:27 -901.596415* 0.0144 FIRE: 22 19:56:27 -901.596433* 0.0139 FIRE: 23 19:56:27 -901.596459* 0.0133 FIRE: 24 19:56:27 -901.596491* 0.0125 FIRE: 25 19:56:28 -901.596527* 0.0115 FIRE: 26 19:56:28 -901.596565* 0.0104 FIRE: 27 19:56:28 -901.596603* 0.0091 FIRE: 28 19:56:28 -901.596642* 0.0076 FIRE: 29 19:56:29 -901.596679* 0.0058 FIRE: 30 19:56:29 -901.596709* 0.0036 FIRE: 31 19:56:29 -901.596730* 0.0019 FIRE: 32 19:56:30 -901.596738* 0.0029 FIRE: 33 19:56:30 -901.596737* 0.0036 FIRE: 34 19:56:30 -901.596738* 0.0035 FIRE: 35 19:56:30 -901.596740* 0.0035 FIRE: 36 19:56:30 -901.596743* 0.0033 FIRE: 37 19:56:31 -901.596746* 0.0032 FIRE: 38 19:56:31 -901.596750* 0.0030 FIRE: 39 19:56:31 -901.596754* 0.0027 FIRE: 40 19:56:31 -901.596759* 0.0025 FIRE: 41 19:56:32 -901.596764* 0.0022 FIRE: 42 19:56:32 -901.596769* 0.0018 FIRE: 43 19:56:32 -901.596773* 0.0013 FIRE: 44 19:56:32 -901.596777* 0.0008 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102032 Iterations: 514 Function evaluations: 885 Current VFE: 1.1020320678842381 Energy of Supercell: -906.2400000598776 Unrelaxed Cell Volume: 3036.0274039974342 Current Relaxed Cell Volume: 3033.129634022562 Current Relaxation Volume: 2.8977699748720624 Current Cell: [[ 1.44753919e+01 0.00000000e+00 0.00000000e+00] [-4.72040671e-09 1.44753925e+01 0.00000000e+00] [ 1.17182329e-06 -8.97467694e-07 1.44753907e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:02:09 -901.597968* 0.0015 FIRE: 1 20:02:09 -901.597969* 0.0014 FIRE: 2 20:02:09 -901.597971* 0.0013 FIRE: 3 20:02:10 -901.597974* 0.0012 FIRE: 4 20:02:10 -901.597977* 0.0010 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102023 Iterations: 141 Function evaluations: 318 Current VFE: 1.102023472773908 Energy of Supercell: -906.2400000598776 Unrelaxed Cell Volume: 3036.0274039974342 Current Relaxed Cell Volume: 3033.126259078015 Current Relaxation Volume: 2.901144919419039 Current Cell: [[ 1.44753865e+01 0.00000000e+00 0.00000000e+00] [-4.84048694e-09 1.44753862e+01 0.00000000e+00] [ 1.14876111e-06 -9.09213114e-07 1.44753863e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:03:32 -901.597977* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102023 Iterations: 104 Function evaluations: 255 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:04:25 -901.597977* 0.0010 FIRE: 1 20:04:25 -901.597977* 0.0009 FIRE: 2 20:04:26 -901.597978* 0.0009 FIRE: 3 20:04:26 -901.597980* 0.0008 FIRE: 4 20:04:26 -901.597982* 0.0007 FIRE: 5 20:04:26 -901.597984* 0.0006 FIRE: 6 20:04:26 -901.597986* 0.0004 FIRE: 7 20:04:26 -901.597987* 0.0003 FIRE: 8 20:04:26 -901.597989* 0.0002 FIRE: 9 20:04:26 -901.597990* 0.0001 FIRE: 10 20:04:26 -901.597990* 0.0002 FIRE: 11 20:04:27 -901.597990* 0.0002 FIRE: 12 20:04:27 -901.597990* 0.0002 FIRE: 13 20:04:27 -901.597990* 0.0001 FIRE: 14 20:04:27 -901.597990* 0.0001 FIRE: 15 20:04:28 -901.597990* 0.0001 FIRE: 16 20:04:28 -901.597990* 0.0001 FIRE: 17 20:04:28 -901.597990* 0.0001 FIRE: 18 20:04:28 -901.597990* 0.0001 FIRE: 19 20:04:29 -901.597990* 0.0000 FIRE: 20 20:04:29 -901.597990* 0.0000 Optimization terminated successfully. Current function value: 1.102010 Iterations: 202 Function evaluations: 453 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.102010135506589 Vacancy Formation Energy (unrelaxed): 1.1351642551719578 Unrelaxed Cell Volume: 3036.0274039974342 Relaxed Cell Volume: 3033.126259078015 Relaxation Volume: 2.901144919419039 Relaxed Cell Vector: [14.475372590837038, -4.95242224802974e-09, 14.475372571784519, 1.142103270509189e-06, -9.165780713576048e-07, 14.475373558547473] Unrelaxed Cell Vector: [14.480000019073485, 0.0, 14.480000019073485, 0.0, 0.0, 14.480000019073485] Relaxed Cell: [[ 1.44753726e+01 0.00000000e+00 0.00000000e+00] [-4.95242225e-09 1.44753726e+01 0.00000000e+00] [ 1.14210327e-06 -9.16578071e-07 1.44753736e+01]] Unrelaxed Cell: [[14.48000002 0. 0. ] [ 0. 14.48000002 0. ] [ 0. 0. 14.48000002]] Supercell Size: 5 Unrelaxed Cell: [[18.10000002 0. 0. ] [ 0. 18.10000002 0. ] [ 0. 0. 18.10000002]] Unrelaxed Cell Vector: [18.100000023841854, 0.0, 18.100000023841854, 0.0, 0.0, 18.100000023841854] Unrelaxed Cell Energy: -1770.0000001170579 Energy of Unrelaxed Cell With Vacancy: -1770.0000001170579 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:06:20 -1765.324836* 0.1570 FIRE: 1 20:06:21 -1765.327894* 0.1479 FIRE: 2 20:06:21 -1765.333301* 0.1304 FIRE: 3 20:06:21 -1765.339832* 0.1056 FIRE: 4 20:06:22 -1765.346072* 0.0752 FIRE: 5 20:06:22 -1765.350802* 0.0412 FIRE: 6 20:06:22 -1765.353363* 0.0279 FIRE: 7 20:06:22 -1765.353927* 0.0255 FIRE: 8 20:06:22 -1765.354002* 0.0251 FIRE: 9 20:06:23 -1765.354148* 0.0242 FIRE: 10 20:06:23 -1765.354353* 0.0229 FIRE: 11 20:06:23 -1765.354605* 0.0213 FIRE: 12 20:06:24 -1765.354885* 0.0192 FIRE: 13 20:06:24 -1765.355175* 0.0169 FIRE: 14 20:06:24 -1765.355457* 0.0144 FIRE: 15 20:06:24 -1765.355741* 0.0113 FIRE: 16 20:06:25 -1765.356002* 0.0079 FIRE: 17 20:06:25 -1765.356213* 0.0058 FIRE: 18 20:06:25 -1765.356360* 0.0086 FIRE: 19 20:06:25 -1765.356452* 0.0123 FIRE: 20 20:06:25 -1765.356521* 0.0147 FIRE: 21 20:06:26 -1765.356604* 0.0152 FIRE: 22 20:06:26 -1765.356721* 0.0135 FIRE: 23 20:06:26 -1765.356853* 0.0095 FIRE: 24 20:06:26 -1765.356941* 0.0037 FIRE: 25 20:06:27 -1765.356924* 0.0040 FIRE: 26 20:06:27 -1765.356933* 0.0038 FIRE: 27 20:06:27 -1765.356949* 0.0036 FIRE: 28 20:06:27 -1765.356972* 0.0033 FIRE: 29 20:06:27 -1765.356996* 0.0029 FIRE: 30 20:06:27 -1765.357022* 0.0025 FIRE: 31 20:06:27 -1765.357044* 0.0020 FIRE: 32 20:06:27 -1765.357063* 0.0020 FIRE: 33 20:06:28 -1765.357079* 0.0023 FIRE: 34 20:06:28 -1765.357092* 0.0023 FIRE: 35 20:06:28 -1765.357101* 0.0021 FIRE: 36 20:06:28 -1765.357106* 0.0015 FIRE: 37 20:06:29 -1765.357107* 0.0008 Relaxation Completed. Steps: 37 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102280 Iterations: 529 Function evaluations: 916 Current VFE: 1.1022796955091962 Energy of Supercell: -1770.0000001170579 Unrelaxed Cell Volume: 5929.7410234324925 Current Relaxed Cell Volume: 5926.838280061982 Current Relaxation Volume: 2.902743370510507 Current Cell: [[ 1.80970459e+01 0.00000000e+00 0.00000000e+00] [ 1.09933325e-06 1.80970463e+01 0.00000000e+00] [ 1.71605158e-07 -1.04036697e-06 1.80970461e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:09:31 -1765.357720* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102280 Iterations: 103 Function evaluations: 253 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:10:10 -1765.357720* 0.0008 FIRE: 1 20:10:10 -1765.357722* 0.0008 FIRE: 2 20:10:10 -1765.357724* 0.0007 FIRE: 3 20:10:11 -1765.357727* 0.0006 FIRE: 4 20:10:11 -1765.357729* 0.0004 FIRE: 5 20:10:11 -1765.357731* 0.0004 FIRE: 6 20:10:11 -1765.357732* 0.0004 FIRE: 7 20:10:11 -1765.357732* 0.0005 FIRE: 8 20:10:11 -1765.357732* 0.0005 FIRE: 9 20:10:11 -1765.357732* 0.0005 FIRE: 10 20:10:11 -1765.357732* 0.0004 FIRE: 11 20:10:11 -1765.357732* 0.0004 FIRE: 12 20:10:11 -1765.357732* 0.0003 FIRE: 13 20:10:11 -1765.357733* 0.0003 FIRE: 14 20:10:11 -1765.357733* 0.0002 FIRE: 15 20:10:11 -1765.357733* 0.0001 FIRE: 16 20:10:12 -1765.357733* 0.0001 FIRE: 17 20:10:12 -1765.357733* 0.0001 FIRE: 18 20:10:12 -1765.357733* 0.0001 FIRE: 19 20:10:12 -1765.357733* 0.0001 FIRE: 20 20:10:12 -1765.357733* 0.0001 Optimization terminated successfully. Current function value: 1.102267 Iterations: 173 Function evaluations: 427 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.1022670796085094 Vacancy Formation Energy (unrelaxed): 1.1351642551728673 Unrelaxed Cell Volume: 5929.7410234324925 Relaxed Cell Volume: 5926.838280061982 Relaxation Volume: 2.902743370510507 Relaxed Cell Vector: [18.097043082978367, 1.1316643721894436e-06, 18.09704330134756, 1.7723347921708705e-07, -1.0176923473739878e-06, 18.097043164632723] Unrelaxed Cell Vector: [18.100000023841854, 0.0, 18.100000023841854, 0.0, 0.0, 18.100000023841854] Relaxed Cell: [[ 1.80970431e+01 0.00000000e+00 0.00000000e+00] [ 1.13166437e-06 1.80970433e+01 0.00000000e+00] [ 1.77233479e-07 -1.01769235e-06 1.80970432e+01]] Unrelaxed Cell: [[18.10000002 0. 0. ] [ 0. 18.10000002 0. ] [ 0. 0. 18.10000002]] Supercell Size: 6 Unrelaxed Cell: [[21.72000003 0. 0. ] [ 0. 21.72000003 0. ] [ 0. 0. 21.72000003]] Unrelaxed Cell Vector: [21.720000028610226, 0.0, 21.720000028610226, 0.0, 0.0, 21.720000028610226] Unrelaxed Cell Energy: -3058.5600002023957 Energy of Unrelaxed Cell With Vacancy: -3058.5600002023957 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:11:13 -3053.884836* 0.1570 FIRE: 1 20:11:13 -3053.887894* 0.1479 FIRE: 2 20:11:14 -3053.893301* 0.1304 FIRE: 3 20:11:14 -3053.899832* 0.1056 FIRE: 4 20:11:14 -3053.906072* 0.0752 FIRE: 5 20:11:15 -3053.910803* 0.0412 FIRE: 6 20:11:15 -3053.913363* 0.0279 FIRE: 7 20:11:15 -3053.913927* 0.0255 FIRE: 8 20:11:16 -3053.914002* 0.0251 FIRE: 9 20:11:16 -3053.914148* 0.0242 FIRE: 10 20:11:16 -3053.914354* 0.0229 FIRE: 11 20:11:16 -3053.914605* 0.0213 FIRE: 12 20:11:16 -3053.914885* 0.0192 FIRE: 13 20:11:17 -3053.915175* 0.0169 FIRE: 14 20:11:17 -3053.915458* 0.0144 FIRE: 15 20:11:17 -3053.915742* 0.0113 FIRE: 16 20:11:17 -3053.916003* 0.0079 FIRE: 17 20:11:17 -3053.916215* 0.0058 FIRE: 18 20:11:18 -3053.916363* 0.0086 FIRE: 19 20:11:18 -3053.916458* 0.0123 FIRE: 20 20:11:18 -3053.916532* 0.0147 FIRE: 21 20:11:18 -3053.916624* 0.0152 FIRE: 22 20:11:18 -3053.916755* 0.0136 FIRE: 23 20:11:18 -3053.916908* 0.0096 FIRE: 24 20:11:19 -3053.917028* 0.0036 FIRE: 25 20:11:19 -3053.917052* 0.0038 FIRE: 26 20:11:19 -3053.917061* 0.0037 FIRE: 27 20:11:19 -3053.917078* 0.0034 FIRE: 28 20:11:20 -3053.917101* 0.0030 FIRE: 29 20:11:20 -3053.917128* 0.0026 FIRE: 30 20:11:20 -3053.917154* 0.0021 FIRE: 31 20:11:20 -3053.917178* 0.0017 FIRE: 32 20:11:20 -3053.917199* 0.0019 FIRE: 33 20:11:20 -3053.917217* 0.0021 FIRE: 34 20:11:21 -3053.917232* 0.0021 FIRE: 35 20:11:21 -3053.917244* 0.0019 FIRE: 36 20:11:21 -3053.917253* 0.0013 FIRE: 37 20:11:21 -3053.917258* 0.0010 Relaxation Completed. Steps: 37 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102388 Iterations: 470 Function evaluations: 817 Current VFE: 1.1023877895554506 Energy of Supercell: -3058.5600002023957 Unrelaxed Cell Volume: 10246.592488491338 Current Relaxed Cell Volume: 10243.692758932186 Current Relaxation Volume: 2.899729559152547 Current Cell: [[ 2.17179516e+01 0.00000000e+00 0.00000000e+00] [-1.05384097e-06 2.17179517e+01 0.00000000e+00] [ 7.70193609e-08 9.32064650e-07 2.17179496e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:14:08 -3053.917612* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102388 Iterations: 121 Function evaluations: 288 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:15:05 -3053.917612* 0.0010 FIRE: 1 20:15:05 -3053.917614* 0.0009 FIRE: 2 20:15:05 -3053.917616* 0.0008 FIRE: 3 20:15:05 -3053.917619* 0.0006 FIRE: 4 20:15:05 -3053.917622* 0.0004 FIRE: 5 20:15:06 -3053.917623* 0.0004 FIRE: 6 20:15:06 -3053.917624* 0.0005 FIRE: 7 20:15:06 -3053.917624* 0.0005 FIRE: 8 20:15:06 -3053.917624* 0.0005 FIRE: 9 20:15:06 -3053.917624* 0.0005 FIRE: 10 20:15:06 -3053.917624* 0.0005 FIRE: 11 20:15:07 -3053.917625* 0.0004 FIRE: 12 20:15:07 -3053.917625* 0.0004 FIRE: 13 20:15:07 -3053.917625* 0.0003 FIRE: 14 20:15:07 -3053.917625* 0.0003 FIRE: 15 20:15:07 -3053.917625* 0.0002 FIRE: 16 20:15:08 -3053.917626* 0.0001 FIRE: 17 20:15:08 -3053.917626* 0.0002 FIRE: 18 20:15:08 -3053.917626* 0.0002 FIRE: 19 20:15:08 -3053.917626* 0.0002 FIRE: 20 20:15:08 -3053.917626* 0.0002 Optimization terminated successfully. Current function value: 1.102374 Iterations: 182 Function evaluations: 425 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.1023742334591589 Vacancy Formation Energy (unrelaxed): 1.13516425517264 Unrelaxed Cell Volume: 10246.592488491338 Relaxed Cell Volume: 10243.692758932186 Relaxation Volume: 2.899729559152547 Relaxed Cell Vector: [21.71794804213938, -1.0777975047561738e-06, 21.717949015337894, 7.885738418359115e-08, 9.397683220371612e-07, 21.717948506536914] Unrelaxed Cell Vector: [21.720000028610226, 0.0, 21.720000028610226, 0.0, 0.0, 21.720000028610226] Relaxed Cell: [[ 2.17179480e+01 0.00000000e+00 0.00000000e+00] [-1.07779750e-06 2.17179490e+01 0.00000000e+00] [ 7.88573842e-08 9.39768322e-07 2.17179485e+01]] Unrelaxed Cell: [[21.72000003 0. 0. ] [ 0. 21.72000003 0. ] [ 0. 0. 21.72000003]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.1351642551719578, 1.1351642551728673, 1.13516425517264] Formation Energy By Size: [1.102010135506589, 1.1022670796085094, 1.1023742334591589] Relaxation Volume By Size: [2.901144919419039, 2.902743370510507, 2.899729559152547] [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: [1.13516426 1.13516426] Fitting Results: (array([ 1.13516426e+00, -1.19265258e-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: [1.10201014 1.10226708] Fitting Results: (array([ 1.10253666, -0.03369759]), 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: [2.90114492 2.90274337] Fitting Results: (array([ 2.90442043, -0.20963293]), 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: [1.13516426 1.13516426] Fitting Results: (array([1.13516426e+00, 6.74553142e-11]), 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: [1.10226708 1.10237423] Fitting Results: (array([ 1.10252142, -0.0317929 ]), 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: [2.90274337 2.89972956] Fitting Results: (array([2.89558971, 0.89420777]), 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: [1.13516426 1.13516426 1.13516426] Fitting Results: (array([ 1.13516426e+00, -7.17818674e-11]), array([1.2094748e-25]), 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: [1.10201014 1.10226708 1.10237423] Fitting Results: (array([ 1.10252996, -0.03321323]), array([1.25840111e-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: [2.90114492 2.90274337 2.89972956] Fitting Results: (array([2.90053658, 0.07107148]), array([4.22653955e-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: [1.13516426 1.13516426 1.13516426] Fitting Results: (array([ 1.13516426e+00, 8.77318395e-10, -3.29494267e-09]), 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: [1.10201014 1.10226708 1.10237423] Fitting Results: (array([ 1.10250911, -0.02353216, -0.03360926]), 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: [2.90114492 2.90274337 2.89972956] Fitting Results: (array([ 2.88845495, 5.68163065, -19.47789044]), 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: [1.13516426 1.13516426 1.13516426] Fitting Results: (array([ 1.13516426e+00, 4.29158391e-10, -6.36914457e-09]), 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: [1.10201014 1.10226708 1.10237423] Fitting Results: (array([ 1.1025127 , -0.02810351, -0.06496691]), 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: [2.90114492 2.90274337 2.89972956] Fitting Results: (array([ 2.89053281, 3.03235496, -37.65088274]), 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: [1.13516426 1.13516426 1.13516426] Fitting Results: (array([ 1.13516426e+00, 2.81945620e-10, -1.69825336e-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: [1.10201014 1.10226708 1.10237423] Fitting Results: (array([ 1.10251501, -0.02960512, -0.17322622]), 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: [2.90114492 2.90274337 2.89972956] Fitting Results: (array([ 2.89187151, 2.16211405, -100.39140642]), 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: [[1.1351642551738206, 1.1351642551723278], [1.1351642551731644], [1.1351642551711212], [1.135164255171473], [1.1351642551716985]] Formation Energy Fits By Size: [[1.102536660305606, 1.1025214228144464], [1.102529958689153], [1.1025091117288748], [1.1025126970994328], [1.102515007028695]] Relaxation Volume Fits By Size: [[2.9044204339507336, 2.8955897083861197], [2.9005365835770207], [2.88845494998292], [2.890532813268683], [2.8918715081483852]] [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" 1.1351642551723278 "source-unit" "eV" "source-std-uncert-value" 1.3556096291722551e-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" 3.620000004768371 "source-unit" "angstrom" } "host-b" { "source-value" 3.620000004768371 "source-unit" "angstrom" } "host-c" { "source-value" 3.620000004768371 "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" 3.5400000002340666 "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" 3.620000004768371 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.620000004768371 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.620000004768371 "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" 1.1025214228144464 "source-unit" "eV" "source-std-uncert-value" 1.8312033601511625e-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" 3.620000004768371 "source-unit" "angstrom" } "host-b" { "source-value" 3.620000004768371 "source-unit" "angstrom" } "host-c" { "source-value" 3.620000004768371 "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" 3.5400000002340666 "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" 3.620000004768371 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.620000004768371 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.620000004768371 "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" 2.8955897083861197 "source-unit" "angstrom^3" "source-std-uncert-value" 0.00792231345057975 } "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" 3.620000004768371 "source-unit" "angstrom" } "host-b" { "source-value" 3.620000004768371 "source-unit" "angstrom" } "host-c" { "source-value" 3.620000004768371 "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" ] } } ]