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: Al fcc EAM_Dynamo_MendelevAstaRahman_2009_AlMg__MO_658278549784_005 [4.045270472764969] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.18108189 0. 0. ] [ 0. 16.18108189 0. ] [ 0. 0. 16.18108189]] Unrelaxed Cell Vector: [16.181081891059875, 0.0, 16.181081891059875, 0.0, 0.0, 16.181081891059875] Unrelaxed Cell Energy: -873.1281884482975 Energy of Unrelaxed Cell With Vacancy: -873.1281884482975 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:52 -869.040592* 0.0668 FIRE: 1 16:36:52 -869.041390* 0.0649 FIRE: 2 16:36:52 -869.042900* 0.0611 FIRE: 3 16:36:52 -869.044965* 0.0556 FIRE: 4 16:36:52 -869.047369* 0.0485 FIRE: 5 16:36:52 -869.049873* 0.0400 FIRE: 6 16:36:52 -869.052237* 0.0304 FIRE: 7 16:36:52 -869.054254* 0.0201 FIRE: 8 16:36:52 -869.055903* 0.0112 FIRE: 9 16:36:52 -869.056922* 0.0080 FIRE: 10 16:36:52 -869.057169* 0.0139 FIRE: 11 16:36:52 -869.057194* 0.0136 FIRE: 12 16:36:52 -869.057244* 0.0131 FIRE: 13 16:36:52 -869.057314* 0.0123 FIRE: 14 16:36:52 -869.057400* 0.0113 FIRE: 15 16:36:52 -869.057497* 0.0100 FIRE: 16 16:36:52 -869.057599* 0.0086 FIRE: 17 16:36:52 -869.057701* 0.0070 FIRE: 18 16:36:52 -869.057805* 0.0051 FIRE: 19 16:36:52 -869.057904* 0.0037 FIRE: 20 16:36:52 -869.057985* 0.0032 FIRE: 21 16:36:52 -869.058037* 0.0025 FIRE: 22 16:36:52 -869.058055* 0.0040 FIRE: 23 16:36:52 -869.058056* 0.0040 FIRE: 24 16:36:52 -869.058058* 0.0039 FIRE: 25 16:36:52 -869.058062* 0.0038 FIRE: 26 16:36:52 -869.058065* 0.0036 FIRE: 27 16:36:52 -869.058070* 0.0034 FIRE: 28 16:36:52 -869.058075* 0.0031 FIRE: 29 16:36:52 -869.058080* 0.0028 FIRE: 30 16:36:52 -869.058086* 0.0025 FIRE: 31 16:36:52 -869.058092* 0.0020 FIRE: 32 16:36:52 -869.058098* 0.0015 FIRE: 33 16:36:52 -869.058104* 0.0010 Relaxation Completed. Steps: 33 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.657675 Iterations: 440 Function evaluations: 786 Current VFE: 0.6576748640567303 Energy of Supercell: -873.1281884482975 Unrelaxed Cell Volume: 4236.650781388078 Current Relaxed Cell Volume: 4231.131592358206 Current Relaxation Volume: 5.5191890298719954 Current Cell: [[ 1.61740524e+01 0.00000000e+00 0.00000000e+00] [-1.89723020e-05 1.61740529e+01 0.00000000e+00] [-2.08141514e-05 -6.15271198e-06 1.61740516e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:00 -869.059857* 0.0020 FIRE: 1 16:37:00 -869.059857* 0.0019 FIRE: 2 16:37:00 -869.059859* 0.0018 FIRE: 3 16:37:00 -869.059861* 0.0015 FIRE: 4 16:37:00 -869.059863* 0.0013 FIRE: 5 16:37:00 -869.059866* 0.0010 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.657666 Iterations: 150 Function evaluations: 343 Current VFE: 0.6576659153499804 Energy of Supercell: -873.1281884482975 Unrelaxed Cell Volume: 4236.650781388078 Current Relaxed Cell Volume: 4231.127264850664 Current Relaxation Volume: 5.5235165374142525 Current Cell: [[ 1.61740479e+01 0.00000000e+00 0.00000000e+00] [-1.83450833e-05 1.61740459e+01 0.00000000e+00] [-2.09948840e-05 -6.37067637e-06 1.61740467e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:05 -869.059866* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.657666 Iterations: 201 Function evaluations: 406 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:11 -869.059866* 0.0010 FIRE: 1 16:37:11 -869.059866* 0.0009 FIRE: 2 16:37:11 -869.059866* 0.0009 FIRE: 3 16:37:11 -869.059867* 0.0008 FIRE: 4 16:37:11 -869.059868* 0.0007 FIRE: 5 16:37:11 -869.059870* 0.0006 FIRE: 6 16:37:11 -869.059871* 0.0004 FIRE: 7 16:37:11 -869.059872* 0.0004 FIRE: 8 16:37:11 -869.059873* 0.0003 FIRE: 9 16:37:11 -869.059874* 0.0003 FIRE: 10 16:37:11 -869.059875* 0.0002 FIRE: 11 16:37:11 -869.059875* 0.0002 FIRE: 12 16:37:11 -869.059875* 0.0002 FIRE: 13 16:37:11 -869.059875* 0.0002 FIRE: 14 16:37:11 -869.059875* 0.0002 FIRE: 15 16:37:11 -869.059875* 0.0002 FIRE: 16 16:37:11 -869.059875* 0.0002 FIRE: 17 16:37:11 -869.059875* 0.0001 FIRE: 18 16:37:11 -869.059875* 0.0001 FIRE: 19 16:37:11 -869.059875* 0.0001 FIRE: 20 16:37:11 -869.059875* 0.0001 Optimization terminated successfully. Current function value: 0.657656 Iterations: 230 Function evaluations: 501 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.6576563414029124 Vacancy Formation Energy (unrelaxed): 0.6769391822575699 Unrelaxed Cell Volume: 4236.650781388078 Relaxed Cell Volume: 4231.127264850664 Relaxation Volume: 5.5235165374142525 Relaxed Cell Vector: [16.174049320317366, -3.4090572994310596e-06, 16.17404933492149, -5.491635788366992e-06, -1.4918577438434049e-05, 16.17404841498677] Unrelaxed Cell Vector: [16.181081891059875, 0.0, 16.181081891059875, 0.0, 0.0, 16.181081891059875] Relaxed Cell: [[ 1.61740493e+01 0.00000000e+00 0.00000000e+00] [-3.40905730e-06 1.61740493e+01 0.00000000e+00] [-5.49163579e-06 -1.49185774e-05 1.61740484e+01]] Unrelaxed Cell: [[16.18108189 0. 0. ] [ 0. 16.18108189 0. ] [ 0. 0. 16.18108189]] Supercell Size: 5 Unrelaxed Cell: [[20.22635236 0. 0. ] [ 0. 20.22635236 0. ] [ 0. 0. 20.22635236]] Unrelaxed Cell Vector: [20.226352363824844, 0.0, 20.226352363824844, 0.0, 0.0, 20.226352363824844] Unrelaxed Cell Energy: -1705.328493064002 Energy of Unrelaxed Cell With Vacancy: -1705.328493064002 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:18 -1701.240897* 0.0668 FIRE: 1 16:37:18 -1701.241695* 0.0649 FIRE: 2 16:37:18 -1701.243205* 0.0611 FIRE: 3 16:37:18 -1701.245270* 0.0556 FIRE: 4 16:37:18 -1701.247677* 0.0485 FIRE: 5 16:37:18 -1701.250185* 0.0400 FIRE: 6 16:37:18 -1701.252556* 0.0304 FIRE: 7 16:37:18 -1701.254587* 0.0202 FIRE: 8 16:37:18 -1701.256261* 0.0113 FIRE: 9 16:37:18 -1701.257326* 0.0082 FIRE: 10 16:37:18 -1701.257648* 0.0138 FIRE: 11 16:37:18 -1701.257676* 0.0135 FIRE: 12 16:37:18 -1701.257729* 0.0130 FIRE: 13 16:37:18 -1701.257806* 0.0122 FIRE: 14 16:37:18 -1701.257900* 0.0111 FIRE: 15 16:37:18 -1701.258008* 0.0099 FIRE: 16 16:37:18 -1701.258122* 0.0084 FIRE: 17 16:37:18 -1701.258237* 0.0069 FIRE: 18 16:37:19 -1701.258358* 0.0050 FIRE: 19 16:37:19 -1701.258478* 0.0040 FIRE: 20 16:37:19 -1701.258585* 0.0035 FIRE: 21 16:37:19 -1701.258671* 0.0029 FIRE: 22 16:37:19 -1701.258730* 0.0042 FIRE: 23 16:37:19 -1701.258766* 0.0058 FIRE: 24 16:37:19 -1701.258789* 0.0067 FIRE: 25 16:37:19 -1701.258809* 0.0065 FIRE: 26 16:37:19 -1701.258831* 0.0054 FIRE: 27 16:37:19 -1701.258850* 0.0033 FIRE: 28 16:37:19 -1701.258854* 0.0033 FIRE: 29 16:37:19 -1701.258863* 0.0031 FIRE: 30 16:37:19 -1701.258874* 0.0029 FIRE: 31 16:37:19 -1701.258888* 0.0026 FIRE: 32 16:37:19 -1701.258902* 0.0022 FIRE: 33 16:37:19 -1701.258916* 0.0018 FIRE: 34 16:37:19 -1701.258928* 0.0014 FIRE: 35 16:37:19 -1701.258937* 0.0008 Relaxation Completed. Steps: 35 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.658006 Iterations: 204 Function evaluations: 438 Current VFE: 0.6580061876597938 Energy of Supercell: -1705.328493064002 Unrelaxed Cell Volume: 8274.70855739858 Current Relaxed Cell Volume: 8269.197137910534 Current Relaxation Volume: 5.511419488046158 Current Cell: [[ 2.02218577e+01 0.00000000e+00 0.00000000e+00] [ 2.99129229e-05 2.02218611e+01 0.00000000e+00] [-6.55329530e-05 1.40923265e-04 2.02218634e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:29 -1701.259830* 0.0013 FIRE: 1 16:37:29 -1701.259831* 0.0013 FIRE: 2 16:37:29 -1701.259832* 0.0011 FIRE: 3 16:37:29 -1701.259834* 0.0010 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.658002 Iterations: 204 Function evaluations: 421 Current VFE: 0.6580023838289435 Energy of Supercell: -1705.328493064002 Unrelaxed Cell Volume: 8274.70855739858 Current Relaxed Cell Volume: 8269.194167455335 Current Relaxation Volume: 5.5143899432459875 Current Cell: [[ 2.02218576e+01 0.00000000e+00 0.00000000e+00] [ 3.95430664e-05 2.02218581e+01 0.00000000e+00] [-9.75849071e-07 3.97343946e-06 2.02218592e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:39 -1701.259834* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.658002 Iterations: 170 Function evaluations: 374 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:44 -1701.259834* 0.0010 FIRE: 1 16:37:44 -1701.259834* 0.0009 FIRE: 2 16:37:44 -1701.259835* 0.0008 FIRE: 3 16:37:44 -1701.259836* 0.0007 FIRE: 4 16:37:44 -1701.259838* 0.0006 FIRE: 5 16:37:44 -1701.259839* 0.0005 FIRE: 6 16:37:44 -1701.259841* 0.0005 FIRE: 7 16:37:44 -1701.259842* 0.0004 FIRE: 8 16:37:44 -1701.259843* 0.0003 FIRE: 9 16:37:44 -1701.259844* 0.0003 FIRE: 10 16:37:44 -1701.259845* 0.0005 FIRE: 11 16:37:44 -1701.259845* 0.0005 FIRE: 12 16:37:44 -1701.259846* 0.0004 FIRE: 13 16:37:44 -1701.259846* 0.0004 FIRE: 14 16:37:44 -1701.259846* 0.0004 FIRE: 15 16:37:44 -1701.259846* 0.0004 FIRE: 16 16:37:44 -1701.259846* 0.0003 FIRE: 17 16:37:44 -1701.259846* 0.0003 FIRE: 18 16:37:44 -1701.259846* 0.0002 FIRE: 19 16:37:44 -1701.259846* 0.0002 FIRE: 20 16:37:44 -1701.259846* 0.0001 Optimization terminated successfully. Current function value: 0.657990 Iterations: 266 Function evaluations: 555 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.657989725112202 Vacancy Formation Energy (unrelaxed): 0.676939182269507 Unrelaxed Cell Volume: 8274.70855739858 Relaxed Cell Volume: 8269.194167455335 Relaxation Volume: 5.5143899432459875 Relaxed Cell Vector: [20.221849861510158, 1.2025084012568097e-08, 20.221849897282777, -1.1203348327404193e-06, 6.41331322304196e-06, 20.221850854260964] Unrelaxed Cell Vector: [20.226352363824844, 0.0, 20.226352363824844, 0.0, 0.0, 20.226352363824844] Relaxed Cell: [[ 2.02218499e+01 0.00000000e+00 0.00000000e+00] [ 1.20250840e-08 2.02218499e+01 0.00000000e+00] [-1.12033483e-06 6.41331322e-06 2.02218509e+01]] Unrelaxed Cell: [[20.22635236 0. 0. ] [ 0. 20.22635236 0. ] [ 0. 0. 20.22635236]] Supercell Size: 6 Unrelaxed Cell: [[24.27162284 0. 0. ] [ 0. 24.27162284 0. ] [ 0. 0. 24.27162284]] Unrelaxed Cell Vector: [24.271622836589813, 0.0, 24.271622836589813, 0.0, 0.0, 24.271622836589813] Unrelaxed Cell Energy: -2946.807636012934 Energy of Unrelaxed Cell With Vacancy: -2946.807636012934 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:51 -2942.720040* 0.0668 FIRE: 1 16:37:51 -2942.720837* 0.0649 FIRE: 2 16:37:51 -2942.722348* 0.0611 FIRE: 3 16:37:51 -2942.724413* 0.0556 FIRE: 4 16:37:51 -2942.726820* 0.0485 FIRE: 5 16:37:51 -2942.729328* 0.0400 FIRE: 6 16:37:51 -2942.731700* 0.0304 FIRE: 7 16:37:51 -2942.733732* 0.0202 FIRE: 8 16:37:51 -2942.735409* 0.0113 FIRE: 9 16:37:51 -2942.736479* 0.0082 FIRE: 10 16:37:51 -2942.736813* 0.0138 FIRE: 11 16:37:51 -2942.736841* 0.0135 FIRE: 12 16:37:51 -2942.736895* 0.0130 FIRE: 13 16:37:51 -2942.736974* 0.0122 FIRE: 14 16:37:51 -2942.737070* 0.0111 FIRE: 15 16:37:51 -2942.737181* 0.0099 FIRE: 16 16:37:51 -2942.737299* 0.0084 FIRE: 17 16:37:51 -2942.737418* 0.0069 FIRE: 18 16:37:51 -2942.737545* 0.0050 FIRE: 19 16:37:51 -2942.737671* 0.0040 FIRE: 20 16:37:51 -2942.737788* 0.0036 FIRE: 21 16:37:51 -2942.737887* 0.0030 FIRE: 22 16:37:51 -2942.737961* 0.0042 FIRE: 23 16:37:51 -2942.738017* 0.0058 FIRE: 24 16:37:51 -2942.738062* 0.0067 FIRE: 25 16:37:51 -2942.738109* 0.0067 FIRE: 26 16:37:51 -2942.738160* 0.0055 FIRE: 27 16:37:51 -2942.738208* 0.0034 FIRE: 28 16:37:51 -2942.738237* 0.0023 FIRE: 29 16:37:51 -2942.738241* 0.0023 FIRE: 30 16:37:51 -2942.738248* 0.0021 FIRE: 31 16:37:51 -2942.738257* 0.0019 FIRE: 32 16:37:51 -2942.738268* 0.0017 FIRE: 33 16:37:51 -2942.738279* 0.0014 FIRE: 34 16:37:51 -2942.738290* 0.0012 FIRE: 35 16:37:51 -2942.738299* 0.0008 Relaxation Completed. Steps: 35 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.658164 Iterations: 173 Function evaluations: 391 Current VFE: 0.6581636469459227 Energy of Supercell: -2946.807636012934 Unrelaxed Cell Volume: 14298.69638718476 Current Relaxed Cell Volume: 14293.181188810011 Current Relaxation Volume: 5.515198374749161 Current Cell: [[ 2.42685001e+01 0.00000000e+00 0.00000000e+00] [ 2.69668381e-05 2.42685020e+01 0.00000000e+00] [ 1.22258658e-04 -2.87784857e-05 2.42685033e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:38:00 -2942.738815* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.658164 Iterations: 245 Function evaluations: 488 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:38:08 -2942.738815* 0.0009 FIRE: 1 16:38:08 -2942.738816* 0.0008 FIRE: 2 16:38:08 -2942.738818* 0.0008 FIRE: 3 16:38:08 -2942.738820* 0.0008 FIRE: 4 16:38:08 -2942.738823* 0.0007 FIRE: 5 16:38:08 -2942.738825* 0.0007 FIRE: 6 16:38:08 -2942.738828* 0.0006 FIRE: 7 16:38:08 -2942.738831* 0.0005 FIRE: 8 16:38:08 -2942.738833* 0.0004 FIRE: 9 16:38:08 -2942.738835* 0.0004 FIRE: 10 16:38:08 -2942.738837* 0.0004 FIRE: 11 16:38:08 -2942.738837* 0.0004 FIRE: 12 16:38:08 -2942.738837* 0.0004 FIRE: 13 16:38:08 -2942.738837* 0.0004 FIRE: 14 16:38:08 -2942.738837* 0.0004 FIRE: 15 16:38:08 -2942.738837* 0.0004 FIRE: 16 16:38:08 -2942.738838* 0.0003 FIRE: 17 16:38:08 -2942.738838* 0.0003 FIRE: 18 16:38:08 -2942.738838* 0.0002 FIRE: 19 16:38:08 -2942.738838* 0.0002 FIRE: 20 16:38:08 -2942.738838* 0.0001 Optimization terminated successfully. Current function value: 0.658141 Iterations: 212 Function evaluations: 494 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.6581410964599854 Vacancy Formation Energy (unrelaxed): 0.6769391822185753 Unrelaxed Cell Volume: 14298.69638718476 Relaxed Cell Volume: 14293.181188810011 Relaxation Volume: 5.515198374749161 Relaxed Cell Vector: [24.26849647501094, 3.502279615447644e-05, 24.268497795673596, -1.8008756513235454e-07, -3.160623130145124e-05, 24.268496321478136] Unrelaxed Cell Vector: [24.271622836589813, 0.0, 24.271622836589813, 0.0, 0.0, 24.271622836589813] Relaxed Cell: [[ 2.42684965e+01 0.00000000e+00 0.00000000e+00] [ 3.50227962e-05 2.42684978e+01 0.00000000e+00] [-1.80087565e-07 -3.16062313e-05 2.42684963e+01]] Unrelaxed Cell: [[24.27162284 0. 0. ] [ 0. 24.27162284 0. ] [ 0. 0. 24.27162284]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.6769391822575699, 0.676939182269507, 0.6769391822185753] Formation Energy By Size: [0.6576563414029124, 0.657989725112202, 0.6581410964599854] Relaxation Volume By Size: [5.5235165374142525, 5.5143899432459875, 5.515198374749161] [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: [0.67693918 0.67693918] Fitting Results: (array([ 6.76939182e-01, -1.56554177e-09]), 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: [0.65765634 0.65798973] Fitting Results: (array([ 0.6583395 , -0.04372245]), 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: [5.52351654 5.51438994] Fitting Results: (array([5.5048145 , 1.19693038]), 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: [0.67693918 0.67693918] Fitting Results: (array([6.76939182e-01, 1.51115740e-08]), 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: [0.65798973 0.6581411 ] Fitting Results: (array([ 0.65834902, -0.04491238]), 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: [5.51438994 5.51519837] Fitting Results: (array([ 5.51630886, -0.23986429]), 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: [0.67693918 0.67693918 0.67693918] Fitting Results: (array([6.76939182e-01, 2.67544317e-09]), array([9.64748524e-22]), 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: [0.65765634 0.65798973 0.6581411 ] Fitting Results: (array([ 0.65834369, -0.04402505]), array([4.91146163e-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: [5.52351654 5.51438994 5.51519837] Fitting Results: (array([5.50986985, 0.83155646]), array([7.16080016e-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: [0.67693918 0.67693918 0.67693918] Fitting Results: (array([ 6.76939182e-01, 8.74412578e-08, -2.94277130e-07]), 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: [0.65765634 0.65798973 0.6581411 ] Fitting Results: (array([ 0.65835672, -0.05007315, 0.02099688]), 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: [5.52351654 5.51438994 5.51519837] Fitting Results: (array([ 5.52559569, -6.47132843, 25.35305083]), 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: [0.67693918 0.67693918 0.67693918] Fitting Results: (array([ 6.76939182e-01, 4.74152987e-08, -5.68839513e-07]), 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: [0.65765634 0.65798973 0.6581411 ] Fitting Results: (array([ 0.65835448, -0.04721727, 0.0405871 ]), 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: [5.52351654 5.51438994 5.51519837] Fitting Results: (array([ 5.52289108, -3.02294569, 49.00760412]), 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: [0.67693918 0.67693918 0.67693918] Fitting Results: (array([ 6.76939182e-01, 3.42674683e-08, -1.51673997e-06]), 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: [0.65765634 0.65798973 0.6581411 ] Fitting Results: (array([ 0.65835303, -0.04627916, 0.10822048]), 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: [5.52351654 5.51438994 5.51519837] Fitting Results: (array([ 5.52114859, -1.89021203, 130.67269464]), 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: [[0.6769391822820309, 0.6769391821486144], [0.6769391822233528], [0.6769391820408207], [0.6769391820722137], [0.6769391820924386]] Formation Energy Fits By Size: [[0.6583395047416201, 0.6583490241355121], [0.65834369147591], [0.6583567153014381], [0.6583544753949971], [0.6583530323013609]] Relaxation Volume Fits By Size: [[5.504814500184198, 5.516308857583192], [5.509869845178565], [5.525595689389002], [5.522891075475], [5.521148587014343]] [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" 0.6769391821486144 "source-unit" "eV" "source-std-uncert-value" 2.255048593750259e-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" 4.045270472764969 "source-unit" "angstrom" } "host-b" { "source-value" 4.045270472764969 "source-unit" "angstrom" } "host-c" { "source-value" 4.045270472764969 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.4106569861254674 "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" 4.045270472764969 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.045270472764969 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.045270472764969 "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" [ "Al" ] } } { "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" 0.6583490241355121 "source-unit" "eV" "source-std-uncert-value" 2.3826003636941756e-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" 4.045270472764969 "source-unit" "angstrom" } "host-b" { "source-value" 4.045270472764969 "source-unit" "angstrom" } "host-c" { "source-value" 4.045270472764969 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.4106569861254674 "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" 4.045270472764969 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.045270472764969 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.045270472764969 "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" [ "Al" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 5.516308857583192 "source-unit" "angstrom^3" "source-std-uncert-value" 0.012746510379186927 } "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" 4.045270472764969 "source-unit" "angstrom" } "host-b" { "source-value" 4.045270472764969 "source-unit" "angstrom" } "host-c" { "source-value" 4.045270472764969 "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" [ "Al" ] } } ]