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: Mg hcp EAM_Dynamo_ZhouJohnsonWadley_2004_Mg__MO_137404467969_005 [3.197071503532883, 5.211228369439149] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.98535752 0. 0. ] [-7.99267876 13.8437257 0. ] [ 0. 0. 26.05614185]] Unrelaxed Cell Vector: [15.985357517664415, -7.9926787588322075, 13.843725698873936, 0.0, 0.0, 26.056141847195743] Unrelaxed Cell Energy: -387.50345637917815 Energy of Unrelaxed Cell With Vacancy: -387.50345637917815 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:02 -385.294168* 0.0605 FIRE: 1 13:36:02 -385.291344* 0.0589 FIRE: 2 13:36:02 -385.292333* 0.0557 FIRE: 3 13:36:02 -385.293587* 0.0510 FIRE: 4 13:36:02 -385.294940* 0.0449 FIRE: 5 13:36:02 -385.296526* 0.0377 FIRE: 6 13:36:02 -385.297714* 0.0297 FIRE: 7 13:36:02 -385.298847* 0.0211 FIRE: 8 13:36:02 -385.299876* 0.0128 FIRE: 9 13:36:02 -385.300585* 0.0095 FIRE: 10 13:36:02 -385.300778* 0.0099 FIRE: 11 13:36:02 -385.300794* 0.0097 FIRE: 12 13:36:02 -385.300827* 0.0093 FIRE: 13 13:36:02 -385.300827* 0.0090 FIRE: 14 13:36:02 -385.300884* 0.0085 FIRE: 15 13:36:02 -385.300811* 0.0080 FIRE: 16 13:36:02 -385.300833* 0.0074 FIRE: 17 13:36:02 -385.300945* 0.0067 FIRE: 18 13:36:02 -385.301060* 0.0058 FIRE: 19 13:36:02 -385.301125* 0.0047 FIRE: 20 13:36:02 -385.301225* 0.0035 FIRE: 21 13:36:02 -385.301216* 0.0023 FIRE: 22 13:36:02 -385.301279* 0.0039 FIRE: 23 13:36:02 -385.301373* 0.0050 FIRE: 24 13:36:02 -385.301375* 0.0050 FIRE: 25 13:36:02 -385.301379* 0.0049 FIRE: 26 13:36:02 -385.301384* 0.0047 FIRE: 27 13:36:02 -385.301390* 0.0045 FIRE: 28 13:36:02 -385.301352* 0.0042 FIRE: 29 13:36:02 -385.301314* 0.0039 FIRE: 30 13:36:02 -385.301323* 0.0035 FIRE: 31 13:36:02 -385.301332* 0.0031 FIRE: 32 13:36:02 -385.301432* 0.0025 FIRE: 33 13:36:02 -385.301441* 0.0019 FIRE: 34 13:36:02 -385.301358* 0.0012 FIRE: 35 13:36:02 -385.301319* 0.0012 FIRE: 36 13:36:02 -385.301323* 0.0014 FIRE: 37 13:36:02 -385.301281* 0.0015 FIRE: 38 13:36:02 -385.301331* 0.0018 FIRE: 39 13:36:02 -385.301383* 0.0020 FIRE: 40 13:36:02 -385.301391* 0.0018 FIRE: 41 13:36:02 -385.301354* 0.0014 FIRE: 42 13:36:02 -385.301315* 0.0009 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.650720 Iterations: 613 Function evaluations: 1107 Current VFE: 0.6507198186237133 Energy of Supercell: -387.50345637917815 Unrelaxed Cell Volume: 5766.143538504488 Current Relaxed Cell Volume: 5762.618766210001 Current Relaxation Volume: 3.5247722944868656 Current Cell: [[ 1.59817150e+01 0.00000000e+00 0.00000000e+00] [-7.99054937e+00 1.38410493e+01 0.00000000e+00] [ 9.11774454e-05 1.89935604e-04 2.60511857e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:08 -385.302723* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.650718 Iterations: 549 Function evaluations: 1061 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:15 -385.302724* 0.0006 FIRE: 1 13:36:15 -385.302721* 0.0006 FIRE: 2 13:36:15 -385.302721* 0.0005 FIRE: 3 13:36:15 -385.302721* 0.0005 FIRE: 4 13:36:15 -385.302722* 0.0004 FIRE: 5 13:36:15 -385.302722* 0.0004 FIRE: 6 13:36:15 -385.302726* 0.0003 FIRE: 7 13:36:15 -385.302727* 0.0003 FIRE: 8 13:36:15 -385.302727* 0.0002 FIRE: 9 13:36:15 -385.302727* 0.0002 FIRE: 10 13:36:15 -385.302731* 0.0002 FIRE: 11 13:36:15 -385.302739* 0.0002 FIRE: 12 13:36:15 -385.302739* 0.0002 FIRE: 13 13:36:15 -385.302751* 0.0002 FIRE: 14 13:36:15 -385.302751* 0.0002 FIRE: 15 13:36:15 -385.302751* 0.0002 FIRE: 16 13:36:15 -385.302751* 0.0002 FIRE: 17 13:36:15 -385.302751* 0.0001 FIRE: 18 13:36:15 -385.302751* 0.0001 FIRE: 19 13:36:15 -385.302751* 0.0001 FIRE: 20 13:36:15 -385.302751* 0.0001 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 0.6506242592642479 Vacancy Formation Energy (unrelaxed): 0.6592748335580723 Unrelaxed Cell Volume: 5766.143538504488 Relaxed Cell Volume: 5762.618766210001 Relaxation Volume: 3.5247722944868656 Relaxed Cell Vector: [15.98285060940775, -7.9918312763481305, 13.841177368677059, 9.546647216234833e-05, 0.0001804353615243133, 26.05076569873201] Unrelaxed Cell Vector: [15.985357517664415, -7.9926787588322075, 13.843725698873936, 0.0, 0.0, 26.056141847195743] Relaxed Cell: [[ 1.59828506e+01 0.00000000e+00 0.00000000e+00] [-7.99183128e+00 1.38411774e+01 0.00000000e+00] [ 9.54664722e-05 1.80435362e-04 2.60507657e+01]] Unrelaxed Cell: [[15.98535752 0. 0. ] [-7.99267876 13.8437257 0. ] [ 0. 0. 26.05614185]] Supercell Size: 6 Unrelaxed Cell: [[19.18242902 0. 0. ] [-9.59121451 16.61247084 0. ] [ 0. 0. 31.26737022]] Unrelaxed Cell Vector: [19.1824290211973, -9.59121451059865, 16.612470838648726, 0.0, 0.0, 31.267370216634895] Unrelaxed Cell Energy: -669.6059726231343 Energy of Unrelaxed Cell With Vacancy: -669.6059726231343 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:22 -667.396684* 0.0605 FIRE: 1 13:36:22 -667.392724* 0.0589 FIRE: 2 13:36:22 -667.393077* 0.0557 FIRE: 3 13:36:22 -667.394241* 0.0510 FIRE: 4 13:36:22 -667.395548* 0.0449 FIRE: 5 13:36:22 -667.397181* 0.0377 FIRE: 6 13:36:22 -667.398279* 0.0297 FIRE: 7 13:36:22 -667.399413* 0.0211 FIRE: 8 13:36:22 -667.400448* 0.0129 FIRE: 9 13:36:22 -667.401080* 0.0102 FIRE: 10 13:36:22 -667.401392* 0.0098 FIRE: 11 13:36:22 -667.401410* 0.0097 FIRE: 12 13:36:22 -667.401446* 0.0095 FIRE: 13 13:36:22 -667.401496* 0.0092 FIRE: 14 13:36:22 -667.401603* 0.0088 FIRE: 15 13:36:22 -667.401674* 0.0083 FIRE: 16 13:36:22 -667.401749* 0.0077 FIRE: 17 13:36:22 -667.401780* 0.0070 FIRE: 18 13:36:22 -667.401905* 0.0062 FIRE: 19 13:36:22 -667.402028* 0.0053 FIRE: 20 13:36:22 -667.402007* 0.0042 FIRE: 21 13:36:22 -667.402061* 0.0029 FIRE: 22 13:36:22 -667.402050* 0.0040 FIRE: 23 13:36:22 -667.402025* 0.0052 FIRE: 24 13:36:22 -667.402039* 0.0058 FIRE: 25 13:36:22 -667.402101* 0.0056 FIRE: 26 13:36:22 -667.401987* 0.0046 FIRE: 27 13:36:22 -667.401645* 0.0028 FIRE: 28 13:36:22 -667.401561* 0.0021 FIRE: 29 13:36:22 -667.401564* 0.0021 FIRE: 30 13:36:22 -667.401569* 0.0020 FIRE: 31 13:36:22 -667.401575* 0.0019 FIRE: 32 13:36:22 -667.401583* 0.0018 FIRE: 33 13:36:22 -667.401637* 0.0017 FIRE: 34 13:36:22 -667.401690* 0.0015 FIRE: 35 13:36:22 -667.401698* 0.0013 FIRE: 36 13:36:22 -667.401615* 0.0011 FIRE: 37 13:36:22 -667.401622* 0.0009 Relaxation Completed. Steps: 37 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.651456 Iterations: 401 Function evaluations: 762 Current VFE: 0.6514557881930614 Energy of Supercell: -669.6059726231343 Unrelaxed Cell Volume: 9963.896034535746 Current Relaxed Cell Volume: 9960.461331899936 Current Relaxation Volume: 3.4347026358100265 Current Cell: [[ 1.91803408e+01 0.00000000e+00 0.00000000e+00] [-9.59002689e+00 1.66103945e+01 0.00000000e+00] [-2.08354969e-05 -5.15523236e-06 3.12639024e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:29 -667.404503* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.651456 Iterations: 121 Function evaluations: 354 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:33 -667.404503* 0.0009 FIRE: 1 13:36:33 -667.404500* 0.0009 FIRE: 2 13:36:33 -667.404500* 0.0009 FIRE: 3 13:36:33 -667.404501* 0.0008 FIRE: 4 13:36:33 -667.404503* 0.0008 FIRE: 5 13:36:33 -667.404508* 0.0007 FIRE: 6 13:36:33 -667.404521* 0.0007 FIRE: 7 13:36:33 -667.404538* 0.0006 FIRE: 8 13:36:33 -667.404543* 0.0005 FIRE: 9 13:36:33 -667.404564* 0.0004 FIRE: 10 13:36:33 -667.404566* 0.0003 FIRE: 11 13:36:33 -667.404567* 0.0003 FIRE: 12 13:36:33 -667.404569* 0.0002 FIRE: 13 13:36:33 -667.404585* 0.0001 FIRE: 14 13:36:33 -667.404607* 0.0002 FIRE: 15 13:36:33 -667.404607* 0.0002 FIRE: 16 13:36:33 -667.404608* 0.0002 FIRE: 17 13:36:33 -667.404608* 0.0002 FIRE: 18 13:36:33 -667.404608* 0.0002 FIRE: 19 13:36:33 -667.404608* 0.0002 FIRE: 20 13:36:33 -667.404612* 0.0002 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.6513288309969312 Vacancy Formation Energy (unrelaxed): 0.659274833557788 Unrelaxed Cell Volume: 9963.896034535746 Relaxed Cell Volume: 9960.461331899936 Relaxation Volume: 3.4347026358100265 Relaxed Cell Vector: [19.17962958987892, -9.589869392838828, 16.610432639735443, -2.2209591789725002e-05, -4.987748639558064e-06, 31.263987592684217] Unrelaxed Cell Vector: [19.1824290211973, -9.59121451059865, 16.612470838648726, 0.0, 0.0, 31.267370216634895] Relaxed Cell: [[ 1.91796296e+01 0.00000000e+00 0.00000000e+00] [-9.58986939e+00 1.66104326e+01 0.00000000e+00] [-2.22095918e-05 -4.98774864e-06 3.12639876e+01]] Unrelaxed Cell: [[19.18242902 0. 0. ] [-9.59121451 16.61247084 0. ] [ 0. 0. 31.26737022]] Supercell Size: 7 Unrelaxed Cell: [[ 22.37950052 0. 0. ] [-11.18975026 19.38121598 0. ] [ 0. 0. 36.47859859]] Unrelaxed Cell Vector: [22.379500524730183, -11.189750262365092, 19.381215978423512, 0.0, 0.0, 36.47859858607404] Unrelaxed Cell Energy: -1063.3094843043698 Energy of Unrelaxed Cell With Vacancy: -1063.3094843043698 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:46 -1061.100196* 0.0605 FIRE: 1 13:36:46 -1061.094782* 0.0589 FIRE: 2 13:36:46 -1061.092136* 0.0557 FIRE: 3 13:36:46 -1061.094299* 0.0510 FIRE: 4 13:36:46 -1061.095606* 0.0449 FIRE: 5 13:36:46 -1061.097194* 0.0377 FIRE: 6 13:36:46 -1061.098428* 0.0297 FIRE: 7 13:36:46 -1061.099608* 0.0211 FIRE: 8 13:36:46 -1061.100644* 0.0129 FIRE: 9 13:36:46 -1061.101368* 0.0102 FIRE: 10 13:36:46 -1061.101593* 0.0098 FIRE: 11 13:36:46 -1061.101788* 0.0159 FIRE: 12 13:36:46 -1061.101817* 0.0156 FIRE: 13 13:36:46 -1061.101872* 0.0150 FIRE: 14 13:36:46 -1061.101949* 0.0141 FIRE: 15 13:36:46 -1061.102090* 0.0129 FIRE: 16 13:36:46 -1061.102240* 0.0115 FIRE: 17 13:36:46 -1061.102349* 0.0099 FIRE: 18 13:36:46 -1061.102408* 0.0081 FIRE: 19 13:36:46 -1061.102466* 0.0059 FIRE: 20 13:36:46 -1061.102557* 0.0034 FIRE: 21 13:36:46 -1061.102713* 0.0027 FIRE: 22 13:36:46 -1061.102880* 0.0027 FIRE: 23 13:36:46 -1061.102788* 0.0051 FIRE: 24 13:36:46 -1061.102790* 0.0050 FIRE: 25 13:36:46 -1061.102793* 0.0049 FIRE: 26 13:36:46 -1061.102753* 0.0047 FIRE: 27 13:36:46 -1061.102760* 0.0045 FIRE: 28 13:36:46 -1061.102768* 0.0042 FIRE: 29 13:36:46 -1061.102731* 0.0039 FIRE: 30 13:36:46 -1061.102740* 0.0035 FIRE: 31 13:36:46 -1061.102795* 0.0031 FIRE: 32 13:36:46 -1061.102760* 0.0025 FIRE: 33 13:36:46 -1061.102634* 0.0019 FIRE: 34 13:36:46 -1061.102461* 0.0013 FIRE: 35 13:36:46 -1061.102333* 0.0012 FIRE: 36 13:36:46 -1061.102203* 0.0014 FIRE: 37 13:36:46 -1061.102072* 0.0015 FIRE: 38 13:36:46 -1061.102032* 0.0015 FIRE: 39 13:36:46 -1061.102040* 0.0017 FIRE: 40 13:36:46 -1061.102049* 0.0016 FIRE: 41 13:36:46 -1061.102059* 0.0012 FIRE: 42 13:36:46 -1061.102020* 0.0007 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.652433 Iterations: 355 Function evaluations: 665 Current VFE: 0.6524330884490155 Energy of Supercell: -1063.3094843043698 Unrelaxed Cell Volume: 15822.297869656331 Current Relaxed Cell Volume: 15817.82818133449 Current Relaxation Volume: 4.4696883218421135 Current Cell: [[ 2.23768792e+01 0.00000000e+00 0.00000000e+00] [-1.11884369e+01 1.93789305e+01 0.00000000e+00] [-9.00400627e-06 1.19396462e-04 3.64768671e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:55 -1061.107037* 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.652433 Iterations: 379 Function evaluations: 704 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:37:04 -1061.107037* 0.0005 FIRE: 1 13:37:04 -1061.107038* 0.0005 FIRE: 2 13:37:04 -1061.107038* 0.0004 FIRE: 3 13:37:04 -1061.107039* 0.0004 FIRE: 4 13:37:04 -1061.107039* 0.0003 FIRE: 5 13:37:04 -1061.107018* 0.0003 FIRE: 6 13:37:04 -1061.107011* 0.0003 FIRE: 7 13:37:04 -1061.107004* 0.0003 FIRE: 8 13:37:04 -1061.106997* 0.0002 FIRE: 9 13:37:04 -1061.106998* 0.0002 FIRE: 10 13:37:04 -1061.106999* 0.0002 FIRE: 11 13:37:04 -1061.107000* 0.0002 FIRE: 12 13:37:04 -1061.107001* 0.0002 FIRE: 13 13:37:04 -1061.107009* 0.0002 FIRE: 14 13:37:04 -1061.107048* 0.0002 FIRE: 15 13:37:04 -1061.107049* 0.0001 FIRE: 16 13:37:04 -1061.107148* 0.0001 FIRE: 17 13:37:04 -1061.107187* 0.0001 FIRE: 18 13:37:04 -1061.107187* 0.0002 FIRE: 19 13:37:04 -1061.107187* 0.0002 FIRE: 20 13:37:04 -1061.107187* 0.0001 Optimization terminated successfully. Current function value: 0.652219 Iterations: 411 Function evaluations: 819 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.6522193820630946 Vacancy Formation Energy (unrelaxed): 0.6592748335644956 Unrelaxed Cell Volume: 15822.297869656331 Relaxed Cell Volume: 15817.82818133449 Relaxation Volume: 4.4696883218421135 Relaxed Cell Vector: [22.377022695047707, -11.188543738376364, 19.379133068981748, -9.370270714857635e-06, 0.00011886447819759294, 36.47671375840818] Unrelaxed Cell Vector: [22.379500524730183, -11.189750262365092, 19.381215978423512, 0.0, 0.0, 36.47859858607404] Relaxed Cell: [[ 2.23770227e+01 0.00000000e+00 0.00000000e+00] [-1.11885437e+01 1.93791331e+01 0.00000000e+00] [-9.37027071e-06 1.18864478e-04 3.64767138e+01]] Unrelaxed Cell: [[ 22.37950052 0. 0. ] [-11.18975026 19.38121598 0. ] [ 0. 0. 36.47859859]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.6592748335580723, 0.659274833557788, 0.6592748335644956] Formation Energy By Size: [0.6506242592642479, 0.6513288309969312, 0.6522193820630946] Relaxation Volume By Size: [3.5247722944868656, 3.4347026358100265, 4.4696883218421135] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.65927483 0.65927483] Fitting Results: (array([6.59274834e-01, 8.43191418e-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: [0.65062426 0.65132883] Fitting Results: (array([ 0.65229665, -0.20904876]), 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: [3.52477229 3.43470264] Fitting Results: (array([ 3.31098058, 26.72396466]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.65927483 0.65927483] Fitting Results: (array([ 6.59274834e-01, -3.91291687e-09]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.65132883 0.65221938] Fitting Results: (array([ 0.65373402, -0.51952085]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [3.43470264 4.46968832] Fitting Results: (array([ 6.22997894, -603.77968116]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.65927483 0.65927483 0.65927483] Fitting Results: (array([ 6.59274834e-01, -1.07591963e-09]), array([1.32836275e-23]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.65062426 0.65132883 0.65221938] Fitting Results: (array([ 0.65294102, -0.29916762]), array([8.01349319e-08]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [3.52477229 3.43470264 4.46968832] Fitting Results: (array([ 4.61956045, -156.28854094]), array([0.33048515]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [0.65927483 0.65927483 0.65927483] Fitting Results: (array([ 6.59274834e-01, -2.53517534e-08, 1.03488216e-07]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [0.65062426 0.65132883 0.65221938] Fitting Results: (array([ 0.65524094, -2.18466853, 8.03791653]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [3.52477229 3.43470264 4.46968832] Fitting Results: (array([ 9.29021915e+00, -3.98534512e+03, 1.63233213e+04]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [0.65927483 0.65927483 0.65927483] Fitting Results: (array([ 6.59274834e-01, -1.36927589e-08, 2.42602912e-07]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [0.65062426 0.65132883 0.65221938] Fitting Results: (array([ 0.65482745, -1.27911592, 18.84293721]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [3.52477229 3.43470264 4.46968832] Fitting Results: (array([ 8.45049894e+00, -2.14635784e+03, 3.82660503e+04]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [0.65927483 0.65927483 0.65927483] Fitting Results: (array([ 6.59274834e-01, -9.84470085e-09, 7.86172073e-07]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [0.65062426 0.65132883 0.65221938] Fitting Results: (array([ 0.6545582 , -0.98023774, 61.06188462]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [3.52477229 3.43470264 4.46968832] Fitting Results: (array([ 7.90371653e+00, -1.53939900e+03, 1.24003871e+05]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] 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: [[0.6592748335573978, 0.6592748335759036], [0.6592748335656939], [0.6592748335953053], [0.6592748335899815], [0.6592748335865152]] Formation Energy Fits By Size: [[0.6522966493110565, 0.6537340200968844], [0.652941019144109], [0.6552409410820265], [0.6548274467389663], [0.6545582005933456]] Relaxation Volume Fits By Size: [[3.310980577187996, 6.229978937455741], [4.619560454162838], [9.290219153865468], [8.450498936038963], [7.903716529352379]] [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" 0.6592748335759036 "source-unit" "eV" "source-std-uncert-value" 0.00021370638592088743 } "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" [ "hcp" ] } "host-a" { "source-value" 3.197071503532883 "source-unit" "angstrom" } "host-b" { "source-value" 3.197071503532883 "source-unit" "angstrom" } "host-c" { "source-value" 5.211228369439149 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Mg" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.5500138255164593 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.197071503532883 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.197071503532883 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.211228369439149 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Mg" ] } } { "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" 0.6537340200968844 "source-unit" "eV" "source-std-uncert-value" 0.0015219991047450857 } "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" [ "hcp" ] } "host-a" { "source-value" 3.197071503532883 "source-unit" "angstrom" } "host-b" { "source-value" 3.197071503532883 "source-unit" "angstrom" } "host-c" { "source-value" 5.211228369439149 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Mg" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.5500138255164593 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.197071503532883 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.197071503532883 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.211228369439149 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Mg" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 6.229978937455741 "source-unit" "angstrom^3" "source-std-uncert-value" 3.066786367858544 } "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" [ "hcp" ] } "host-a" { "source-value" 3.197071503532883 "source-unit" "angstrom" } "host-b" { "source-value" 3.197071503532883 "source-unit" "angstrom" } "host-c" { "source-value" 5.211228369439149 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Mg" ] } } ]