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_LiuAdams_1998_AlMg__MO_019873715786_000 [3.195999936426709, 5.187110861473838] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.97999968 0. 0. ] [-7.98999984 13.83908568 0. ] [ 0. 0. 25.93555431]] Unrelaxed Cell Vector: [15.979999682133545, -7.989999841066773, 13.839085677194905, 0.0, 0.0, 25.935554307369188] Unrelaxed Cell Energy: -377.50029053715133 Energy of Unrelaxed Cell With Vacancy: -377.50029053715133 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:35 -375.108994* 0.0668 FIRE: 1 13:31:35 -375.109432* 0.0652 FIRE: 2 13:31:36 -375.110266* 0.0618 FIRE: 3 13:31:36 -375.111419* 0.0570 FIRE: 4 13:31:36 -375.112788* 0.0507 FIRE: 5 13:31:36 -375.114250* 0.0433 FIRE: 6 13:31:36 -375.115685* 0.0350 FIRE: 7 13:31:36 -375.116980* 0.0260 FIRE: 8 13:31:36 -375.118147* 0.0158 FIRE: 9 13:31:36 -375.119032* 0.0114 FIRE: 10 13:31:36 -375.119512* 0.0099 FIRE: 11 13:31:36 -375.119549* 0.0149 FIRE: 12 13:31:36 -375.119566* 0.0146 FIRE: 13 13:31:36 -375.119598* 0.0141 FIRE: 14 13:31:36 -375.119645* 0.0133 FIRE: 15 13:31:36 -375.119701* 0.0123 FIRE: 16 13:31:36 -375.119764* 0.0111 FIRE: 17 13:31:36 -375.119829* 0.0097 FIRE: 18 13:31:36 -375.119893* 0.0081 FIRE: 19 13:31:36 -375.119956* 0.0063 FIRE: 20 13:31:36 -375.120012* 0.0041 FIRE: 21 13:31:36 -375.120055* 0.0024 FIRE: 22 13:31:36 -375.120076* 0.0018 FIRE: 23 13:31:36 -375.120077* 0.0032 FIRE: 24 13:31:36 -375.120078* 0.0032 FIRE: 25 13:31:36 -375.120079* 0.0031 FIRE: 26 13:31:36 -375.120082* 0.0030 FIRE: 27 13:31:36 -375.120085* 0.0028 FIRE: 28 13:31:36 -375.120089* 0.0026 FIRE: 29 13:31:36 -375.120094* 0.0024 FIRE: 30 13:31:36 -375.120098* 0.0021 FIRE: 31 13:31:36 -375.120103* 0.0018 FIRE: 32 13:31:36 -375.120109* 0.0014 FIRE: 33 13:31:36 -375.120114* 0.0010 FIRE: 34 13:31:36 -375.120119* 0.0010 Relaxation Completed. Steps: 34 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.870000 Iterations: 340 Function evaluations: 637 Current VFE: 0.8699995646331331 Energy of Supercell: -377.50029053715133 Unrelaxed Cell Volume: 5735.61112907066 Current Relaxed Cell Volume: 5732.7132326033425 Current Relaxation Volume: 2.897896467317878 Current Cell: [[ 1.59768797e+01 0.00000000e+00 0.00000000e+00] [-7.98843864e+00 1.38363844e+01 0.00000000e+00] [ 1.93130727e-05 4.03034361e-05 2.59325746e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:38 -375.120290* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.870000 Iterations: 257 Function evaluations: 505 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:41 -375.120290* 0.0010 FIRE: 1 13:31:41 -375.120290* 0.0010 FIRE: 2 13:31:41 -375.120291* 0.0009 FIRE: 3 13:31:41 -375.120293* 0.0009 FIRE: 4 13:31:41 -375.120294* 0.0009 FIRE: 5 13:31:41 -375.120296* 0.0009 FIRE: 6 13:31:41 -375.120299* 0.0008 FIRE: 7 13:31:41 -375.120301* 0.0008 FIRE: 8 13:31:41 -375.120304* 0.0007 FIRE: 9 13:31:41 -375.120307* 0.0007 FIRE: 10 13:31:41 -375.120311* 0.0006 FIRE: 11 13:31:41 -375.120315* 0.0005 FIRE: 12 13:31:41 -375.120319* 0.0004 FIRE: 13 13:31:41 -375.120322* 0.0003 FIRE: 14 13:31:41 -375.120324* 0.0002 FIRE: 15 13:31:41 -375.120326* 0.0001 FIRE: 16 13:31:41 -375.120325* 0.0001 FIRE: 17 13:31:41 -375.120325* 0.0001 FIRE: 18 13:31:41 -375.120325* 0.0001 FIRE: 19 13:31:41 -375.120325* 0.0001 FIRE: 20 13:31:41 -375.120325* 0.0001 Optimization terminated successfully. Current function value: 0.869964 Iterations: 223 Function evaluations: 497 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 0.8699642829704999 Vacancy Formation Energy (unrelaxed): 0.8812954683302792 Unrelaxed Cell Volume: 5735.61112907066 Relaxed Cell Volume: 5732.7132326033425 Relaxation Volume: 2.897896467317878 Relaxed Cell Vector: [15.976873828302281, -7.988436930271112, 13.8363784341329, 2.0088649065689225e-05, 3.957190011233626e-05, 25.932491484548077] Unrelaxed Cell Vector: [15.979999682133545, -7.989999841066773, 13.839085677194905, 0.0, 0.0, 25.935554307369188] Relaxed Cell: [[ 1.59768738e+01 0.00000000e+00 0.00000000e+00] [-7.98843693e+00 1.38363784e+01 0.00000000e+00] [ 2.00886491e-05 3.95719001e-05 2.59324915e+01]] Unrelaxed Cell: [[15.97999968 0. 0. ] [-7.98999984 13.83908568 0. ] [ 0. 0. 25.93555431]] Supercell Size: 6 Unrelaxed Cell: [[19.17599962 0. 0. ] [-9.58799981 16.60690281 0. ] [ 0. 0. 31.12266517]] Unrelaxed Cell Vector: [19.175999618560255, -9.587999809280127, 16.606902812633884, 0.0, 0.0, 31.122665168843028] Unrelaxed Cell Energy: -652.3205020481604 Energy of Unrelaxed Cell With Vacancy: -652.3205020481604 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:43 -649.929205* 0.0668 FIRE: 1 13:31:43 -649.929643* 0.0652 FIRE: 2 13:31:43 -649.930478* 0.0618 FIRE: 3 13:31:43 -649.931633* 0.0570 FIRE: 4 13:31:43 -649.933003* 0.0507 FIRE: 5 13:31:43 -649.934469* 0.0433 FIRE: 6 13:31:43 -649.935910* 0.0350 FIRE: 7 13:31:43 -649.937215* 0.0260 FIRE: 8 13:31:43 -649.938398* 0.0159 FIRE: 9 13:31:43 -649.939312* 0.0114 FIRE: 10 13:31:43 -649.939840* 0.0099 FIRE: 11 13:31:43 -649.939950* 0.0145 FIRE: 12 13:31:43 -649.939968* 0.0143 FIRE: 13 13:31:43 -649.940003* 0.0137 FIRE: 14 13:31:43 -649.940053* 0.0130 FIRE: 15 13:31:43 -649.940115* 0.0119 FIRE: 16 13:31:43 -649.940183* 0.0107 FIRE: 17 13:31:43 -649.940255* 0.0093 FIRE: 18 13:31:43 -649.940324* 0.0077 FIRE: 19 13:31:43 -649.940394* 0.0058 FIRE: 20 13:31:43 -649.940458* 0.0037 FIRE: 21 13:31:43 -649.940506* 0.0025 FIRE: 22 13:31:43 -649.940533* 0.0020 FIRE: 23 13:31:43 -649.940538* 0.0036 FIRE: 24 13:31:43 -649.940539* 0.0036 FIRE: 25 13:31:43 -649.940541* 0.0035 FIRE: 26 13:31:43 -649.940544* 0.0033 FIRE: 27 13:31:43 -649.940548* 0.0032 FIRE: 28 13:31:43 -649.940552* 0.0030 FIRE: 29 13:31:43 -649.940557* 0.0027 FIRE: 30 13:31:43 -649.940562* 0.0024 FIRE: 31 13:31:43 -649.940568* 0.0021 FIRE: 32 13:31:43 -649.940574* 0.0017 FIRE: 33 13:31:43 -649.940580* 0.0012 FIRE: 34 13:31:43 -649.940585* 0.0008 Relaxation Completed. Steps: 34 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.869816 Iterations: 302 Function evaluations: 574 Current VFE: 0.8698158133630614 Energy of Supercell: -652.3205020481604 Unrelaxed Cell Volume: 9911.136031034092 Current Relaxed Cell Volume: 9908.234700719284 Current Relaxation Volume: 2.9013303148076375 Current Cell: [[ 1.91738251e+01 0.00000000e+00 0.00000000e+00] [-9.58691237e+00 1.66050192e+01 0.00000000e+00] [ 2.59163284e-06 -4.52000283e-06 3.11206129e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:47 -649.940685* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.869816 Iterations: 148 Function evaluations: 330 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:49 -649.940685* 0.0008 FIRE: 1 13:31:49 -649.940686* 0.0008 FIRE: 2 13:31:49 -649.940687* 0.0008 FIRE: 3 13:31:49 -649.940688* 0.0007 FIRE: 4 13:31:49 -649.940690* 0.0007 FIRE: 5 13:31:49 -649.940693* 0.0007 FIRE: 6 13:31:49 -649.940695* 0.0007 FIRE: 7 13:31:49 -649.940698* 0.0006 FIRE: 8 13:31:49 -649.940701* 0.0006 FIRE: 9 13:31:49 -649.940705* 0.0005 FIRE: 10 13:31:49 -649.940709* 0.0005 FIRE: 11 13:31:49 -649.940713* 0.0004 FIRE: 12 13:31:49 -649.940717* 0.0004 FIRE: 13 13:31:49 -649.940721* 0.0004 FIRE: 14 13:31:49 -649.940725* 0.0003 FIRE: 15 13:31:49 -649.940727* 0.0003 FIRE: 16 13:31:49 -649.940728* 0.0004 FIRE: 17 13:31:49 -649.940728* 0.0003 FIRE: 18 13:31:49 -649.940728* 0.0003 FIRE: 19 13:31:49 -649.940728* 0.0003 FIRE: 20 13:31:49 -649.940728* 0.0003 Optimization terminated successfully. Current function value: 0.869772 Iterations: 219 Function evaluations: 487 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.8697724083016283 Vacancy Formation Energy (unrelaxed): 0.8812954683305634 Unrelaxed Cell Volume: 9911.136031034092 Relaxed Cell Volume: 9908.234700719284 Relaxation Volume: 2.9013303148076375 Relaxed Cell Vector: [19.173811350848908, -9.586905512280312, 16.605007395972674, 2.649511987319842e-06, -4.636510312534462e-06, 31.12056604830613] Unrelaxed Cell Vector: [19.175999618560255, -9.587999809280127, 16.606902812633884, 0.0, 0.0, 31.122665168843028] Relaxed Cell: [[ 1.91738114e+01 0.00000000e+00 0.00000000e+00] [-9.58690551e+00 1.66050074e+01 0.00000000e+00] [ 2.64951199e-06 -4.63651031e-06 3.11205660e+01]] Unrelaxed Cell: [[19.17599962 0. 0. ] [-9.58799981 16.60690281 0. ] [ 0. 0. 31.12266517]] Supercell Size: 7 Unrelaxed Cell: [[ 22.37199955 0. 0. ] [-11.18599978 19.37471995 0. ] [ 0. 0. 36.30977603]] Unrelaxed Cell Vector: [22.371999554986964, -11.185999777493482, 19.374719948072865, 0.0, 0.0, 36.30977603031686] Unrelaxed Cell Energy: -1035.86079723382 Energy of Unrelaxed Cell With Vacancy: -1035.86079723382 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:52 -1033.469501* 0.0668 FIRE: 1 13:31:52 -1033.469938* 0.0652 FIRE: 2 13:31:52 -1033.470773* 0.0618 FIRE: 3 13:31:52 -1033.471928* 0.0570 FIRE: 4 13:31:52 -1033.473299* 0.0507 FIRE: 5 13:31:52 -1033.474765* 0.0433 FIRE: 6 13:31:52 -1033.476206* 0.0350 FIRE: 7 13:31:52 -1033.477513* 0.0260 FIRE: 8 13:31:52 -1033.478699* 0.0159 FIRE: 9 13:31:52 -1033.479619* 0.0114 FIRE: 10 13:31:52 -1033.480157* 0.0099 FIRE: 11 13:31:52 -1033.480285* 0.0145 FIRE: 12 13:31:52 -1033.480304* 0.0142 FIRE: 13 13:31:52 -1033.480341* 0.0137 FIRE: 14 13:31:52 -1033.480393* 0.0129 FIRE: 15 13:31:53 -1033.480457* 0.0119 FIRE: 16 13:31:53 -1033.480528* 0.0107 FIRE: 17 13:31:53 -1033.480603* 0.0092 FIRE: 18 13:31:53 -1033.480677* 0.0077 FIRE: 19 13:31:53 -1033.480751* 0.0058 FIRE: 20 13:31:53 -1033.480820* 0.0036 FIRE: 21 13:31:53 -1033.480876* 0.0028 FIRE: 22 13:31:53 -1033.480910* 0.0023 FIRE: 23 13:31:53 -1033.480923* 0.0037 FIRE: 24 13:31:53 -1033.480924* 0.0036 FIRE: 25 13:31:53 -1033.480927* 0.0035 FIRE: 26 13:31:53 -1033.480930* 0.0034 FIRE: 27 13:31:53 -1033.480934* 0.0032 FIRE: 28 13:31:53 -1033.480939* 0.0030 FIRE: 29 13:31:53 -1033.480944* 0.0028 FIRE: 30 13:31:53 -1033.480950* 0.0025 FIRE: 31 13:31:53 -1033.480957* 0.0022 FIRE: 32 13:31:53 -1033.480964* 0.0017 FIRE: 33 13:31:53 -1033.480971* 0.0013 FIRE: 34 13:31:53 -1033.480979* 0.0011 FIRE: 35 13:31:53 -1033.480986* 0.0010 Relaxation Completed. Steps: 35 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.869748 Iterations: 275 Function evaluations: 552 Current VFE: 0.869747522912121 Energy of Supercell: -1035.86079723382 Unrelaxed Cell Volume: 15738.51693816988 Current Relaxed Cell Volume: 15735.614293467213 Current Relaxation Volume: 2.9026447026662936 Current Cell: [[ 2.23704005e+01 0.00000000e+00 0.00000000e+00] [-1.11852007e+01 1.93733344e+01 0.00000000e+00] [ 5.61942083e-05 6.93670202e-05 3.63082710e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:58 -1033.481049* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.869748 Iterations: 253 Function evaluations: 491 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:03 -1033.481049* 0.0010 FIRE: 1 13:32:03 -1033.481049* 0.0010 FIRE: 2 13:32:03 -1033.481050* 0.0010 FIRE: 3 13:32:03 -1033.481052* 0.0010 FIRE: 4 13:32:03 -1033.481055* 0.0010 FIRE: 5 13:32:03 -1033.481057* 0.0009 FIRE: 6 13:32:03 -1033.481061* 0.0009 FIRE: 7 13:32:03 -1033.481064* 0.0009 FIRE: 8 13:32:03 -1033.481068* 0.0008 FIRE: 9 13:32:03 -1033.481073* 0.0008 FIRE: 10 13:32:03 -1033.481077* 0.0007 FIRE: 11 13:32:03 -1033.481083* 0.0005 FIRE: 12 13:32:03 -1033.481088* 0.0004 FIRE: 13 13:32:03 -1033.481092* 0.0003 FIRE: 14 13:32:03 -1033.481096* 0.0003 FIRE: 15 13:32:03 -1033.481098* 0.0003 FIRE: 16 13:32:03 -1033.481099* 0.0004 FIRE: 17 13:32:03 -1033.481099* 0.0004 FIRE: 18 13:32:03 -1033.481099* 0.0004 FIRE: 19 13:32:03 -1033.481099* 0.0004 FIRE: 20 13:32:03 -1033.481099* 0.0003 Optimization terminated successfully. Current function value: 0.869697 Iterations: 234 Function evaluations: 509 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.8696966875188537 Vacancy Formation Energy (unrelaxed): 0.8812954683296539 Unrelaxed Cell Volume: 15738.51693816988 Relaxed Cell Volume: 15735.614293467213 Relaxation Volume: 2.9026447026662936 Relaxed Cell Vector: [22.370384846747932, -11.185191833440353, 19.373322228652263, 5.794659941065888e-05, 6.854929874793195e-05, 36.308246925024235] Unrelaxed Cell Vector: [22.371999554986964, -11.185999777493482, 19.374719948072865, 0.0, 0.0, 36.30977603031686] Relaxed Cell: [[ 2.23703848e+01 0.00000000e+00 0.00000000e+00] [-1.11851918e+01 1.93733222e+01 0.00000000e+00] [ 5.79465994e-05 6.85492987e-05 3.63082469e+01]] Unrelaxed Cell: [[ 22.37199955 0. 0. ] [-11.18599978 19.37471995 0. ] [ 0. 0. 36.30977603]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.8812954683302792, 0.8812954683305634, 0.8812954683296539] Formation Energy By Size: [0.8699642829704999, 0.8697724083016283, 0.8696966875188537] Relaxation Volume By Size: [2.897896467317878, 2.9013303148076375, 2.9026447026662936] [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: [0.88129547 0.88129547] Fitting Results: (array([ 8.81295468e-01, -8.43657252e-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: [0.86996428 0.86977241] Fitting Results: (array([0.86950884, 0.05692985]), 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: [2.89789647 2.90133031] Fitting Results: (array([ 2.90604714, -1.01883387]), 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: [0.88129547 0.88129547] Fitting Results: (array([8.81295468e-01, 5.30423728e-10]), 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: [0.86977241 0.86969669] Fitting Results: (array([0.8695679 , 0.04417324]), 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: [2.90133031 2.9026447 ] Fitting Results: (array([ 2.9048802 , -0.76677455]), 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: [0.88129547 0.88129547 0.88129547] Fitting Results: (array([8.81295468e-01, 9.42034112e-11]), array([3.14260662e-25]), 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: [0.86996428 0.86977241 0.86969669] Fitting Results: (array([0.86953532, 0.05322706]), array([1.35284222e-10]), 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: [2.89789647 2.90133031 2.9026447 ] Fitting Results: (array([ 2.905524 , -0.94567013]), array([5.28180386e-08]), 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: [0.88129547 0.88129547 0.88129547] Fitting Results: (array([ 8.81295468e-01, 3.82808740e-09, -1.59175993e-08]), 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: [0.86996428 0.86977241 0.86969669] Fitting Results: (array([ 0.86962982, -0.02424398, 0.33026012]), 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: [2.89789647 2.90133031 2.9026447 ] Fitting Results: (array([ 2.90365679, 0.58508931, -6.52564871]), 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: [0.88129547 0.88129547 0.88129547] Fitting Results: (array([ 8.81295468e-01, 2.03480882e-09, -3.73149338e-08]), 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: [0.86996428 0.86977241 0.86969669] Fitting Results: (array([0.86961283, 0.01296317, 0.77421439]), 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: [2.89789647 2.90133031 2.9026447 ] Fitting Results: (array([ 2.90399249, -0.15009103, -15.2977937 ]), 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: [0.88129547 0.88129547 0.88129547] Fitting Results: (array([ 8.81295468e-01, 1.44293616e-09, -1.20921710e-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: [0.86996428 0.86977241 0.86969669] Fitting Results: (array([0.86960177, 0.02524341, 2.50889706]), 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: [2.89789647 2.90133031 2.9026447 ] Fitting Results: (array([ 2.90421108, -0.39273774, -49.57359372]), 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: [[0.881295468330954, 0.8812954683281075], [0.8812954683296779], [0.8812954683251227], [0.8812954683259416], [0.8812954683264753]] Formation Energy Fits By Size: [[0.8695088441960356, 0.8695679025654731], [0.8695353199196485], [0.8696298185979479], [0.8696128290348417], [0.8696017663094169]] Relaxation Volume Fits By Size: [[2.9060471382825814, 2.9048801969770786], [2.9055240013289003], [2.9036567907696966], [2.903992489556166], [2.904211079256035]] [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" 0.8812954683281075 "source-unit" "eV" "source-std-uncert-value" 5.083539326733453e-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" [ "hcp" ] } "host-a" { "source-value" 3.195999936426709 "source-unit" "angstrom" } "host-b" { "source-value" 3.195999936426709 "source-unit" "angstrom" } "host-c" { "source-value" 5.187110861473838 "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" 1.5100011621486453 "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" 3.195999936426709 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.195999936426709 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.187110861473838 "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" 0.8695679025654731 "source-unit" "eV" "source-std-uncert-value" 8.01113742614471e-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" [ "hcp" ] } "host-a" { "source-value" 3.195999936426709 "source-unit" "angstrom" } "host-b" { "source-value" 3.195999936426709 "source-unit" "angstrom" } "host-c" { "source-value" 5.187110861473838 "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" 1.5100011621486453 "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" 3.195999936426709 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.195999936426709 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.187110861473838 "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" 2.9048801969770786 "source-unit" "angstrom^3" "source-std-uncert-value" 0.031326719508435734 } "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" 3.195999936426709 "source-unit" "angstrom" } "host-b" { "source-value" 3.195999936426709 "source-unit" "angstrom" } "host-c" { "source-value" 5.187110861473838 "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" ] } } ]