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_WilsonMendelev_2016_Mg__MO_574574915905_000 [3.1852901549592247, 5.185314896254276] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.92645077 0. 0. ] [-7.96322539 13.79271096 0. ] [ 0. 0. 25.92657448]] Unrelaxed Cell Vector: [15.926450774796123, -7.963225387398062, 13.792710963095798, 0.0, 0.0, 25.92657448127138] Unrelaxed Cell Energy: -383.03039806880207 Energy of Unrelaxed Cell With Vacancy: -383.03039806880207 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:37 -380.564621* 0.0679 FIRE: 1 13:31:37 -380.565322* 0.0648 FIRE: 2 13:31:37 -380.566579* 0.0587 FIRE: 3 13:31:37 -380.568137* 0.0500 FIRE: 4 13:31:38 -380.569687* 0.0392 FIRE: 5 13:31:38 -380.570942* 0.0269 FIRE: 6 13:31:38 -380.571714* 0.0144 FIRE: 7 13:31:38 -380.571982* 0.0120 FIRE: 8 13:31:38 -380.571995* 0.0118 FIRE: 9 13:31:38 -380.572020* 0.0116 FIRE: 10 13:31:38 -380.572057* 0.0114 FIRE: 11 13:31:38 -380.572103* 0.0110 FIRE: 12 13:31:38 -380.572155* 0.0105 FIRE: 13 13:31:38 -380.572212* 0.0099 FIRE: 14 13:31:38 -380.572270* 0.0093 FIRE: 15 13:31:38 -380.572332* 0.0084 FIRE: 16 13:31:38 -380.572396* 0.0074 FIRE: 17 13:31:38 -380.572457* 0.0062 FIRE: 18 13:31:38 -380.572510* 0.0052 FIRE: 19 13:31:38 -380.572553* 0.0053 FIRE: 20 13:31:38 -380.572585* 0.0056 FIRE: 21 13:31:38 -380.572611* 0.0054 FIRE: 22 13:31:38 -380.572633* 0.0047 FIRE: 23 13:31:38 -380.572650* 0.0038 FIRE: 24 13:31:38 -380.572654* 0.0046 FIRE: 25 13:31:38 -380.572656* 0.0045 FIRE: 26 13:31:38 -380.572658* 0.0043 FIRE: 27 13:31:38 -380.572662* 0.0041 FIRE: 28 13:31:38 -380.572666* 0.0038 FIRE: 29 13:31:38 -380.572671* 0.0034 FIRE: 30 13:31:38 -380.572677* 0.0029 FIRE: 31 13:31:38 -380.572682* 0.0025 FIRE: 32 13:31:38 -380.572687* 0.0019 FIRE: 33 13:31:38 -380.572691* 0.0013 FIRE: 34 13:31:38 -380.572695* 0.0014 FIRE: 35 13:31:38 -380.572697* 0.0014 FIRE: 36 13:31:38 -380.572698* 0.0012 FIRE: 37 13:31:38 -380.572699* 0.0012 FIRE: 38 13:31:38 -380.572699* 0.0012 FIRE: 39 13:31:38 -380.572700* 0.0011 FIRE: 40 13:31:38 -380.572700* 0.0011 FIRE: 41 13:31:38 -380.572700* 0.0010 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.925576 Iterations: 215 Function evaluations: 441 Current VFE: 0.9255759016071465 Energy of Supercell: -383.03039806880207 Unrelaxed Cell Volume: 5695.262932027442 Current Relaxed Cell Volume: 5695.346583958337 Current Relaxation Volume: -0.08365193089503009 Current Cell: [[ 1.59265590e+01 0.00000000e+00 0.00000000e+00] [-7.96327980e+00 1.37928037e+01 0.00000000e+00] [ 2.76552712e-07 3.35050388e-06 2.59266047e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:40 -380.572701* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.925576 Iterations: 152 Function evaluations: 343 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:42 -380.572701* 0.0010 FIRE: 1 13:31:42 -380.572701* 0.0009 FIRE: 2 13:31:42 -380.572701* 0.0008 FIRE: 3 13:31:42 -380.572702* 0.0008 FIRE: 4 13:31:42 -380.572703* 0.0007 FIRE: 5 13:31:42 -380.572704* 0.0006 FIRE: 6 13:31:42 -380.572704* 0.0005 FIRE: 7 13:31:42 -380.572704* 0.0004 FIRE: 8 13:31:42 -380.572705* 0.0005 FIRE: 9 13:31:42 -380.572705* 0.0005 FIRE: 10 13:31:42 -380.572705* 0.0006 FIRE: 11 13:31:42 -380.572706* 0.0005 FIRE: 12 13:31:42 -380.572707* 0.0004 FIRE: 13 13:31:42 -380.572707* 0.0003 FIRE: 14 13:31:42 -380.572708* 0.0003 FIRE: 15 13:31:42 -380.572708* 0.0003 FIRE: 16 13:31:42 -380.572708* 0.0003 FIRE: 17 13:31:42 -380.572708* 0.0003 FIRE: 18 13:31:42 -380.572708* 0.0002 FIRE: 19 13:31:42 -380.572708* 0.0001 FIRE: 20 13:31:42 -380.572708* 0.0001 Optimization terminated successfully. Current function value: 0.925569 Iterations: 208 Function evaluations: 477 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 0.9255686617402148 Vacancy Formation Energy (unrelaxed): 0.9336553127468505 Unrelaxed Cell Volume: 5695.262932027442 Relaxed Cell Volume: 5695.346583958337 Relaxation Volume: -0.08365193089503009 Relaxed Cell Vector: [15.926540540777639, -7.963270264387024, 13.792788333794427, 2.8378526696107276e-07, 3.456785356607679e-06, 25.926665386899614] Unrelaxed Cell Vector: [15.926450774796123, -7.963225387398062, 13.792710963095798, 0.0, 0.0, 25.92657448127138] Relaxed Cell: [[ 1.59265405e+01 0.00000000e+00 0.00000000e+00] [-7.96327026e+00 1.37927883e+01 0.00000000e+00] [ 2.83785267e-07 3.45678536e-06 2.59266654e+01]] Unrelaxed Cell: [[15.92645077 0. 0. ] [-7.96322539 13.79271096 0. ] [ 0. 0. 25.92657448]] Supercell Size: 6 Unrelaxed Cell: [[19.11174093 0. 0. ] [-9.55587046 16.55125316 0. ] [ 0. 0. 31.11188938]] Unrelaxed Cell Vector: [19.11174092975535, -9.555870464877675, 16.551253155714956, 0.0, 0.0, 31.111889377525657] Unrelaxed Cell Energy: -661.8765278629224 Energy of Unrelaxed Cell With Vacancy: -661.8765278629224 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:45 -659.410751* 0.0679 FIRE: 1 13:31:45 -659.411452* 0.0648 FIRE: 2 13:31:45 -659.412709* 0.0587 FIRE: 3 13:31:45 -659.414267* 0.0500 FIRE: 4 13:31:45 -659.415819* 0.0391 FIRE: 5 13:31:45 -659.417078* 0.0267 FIRE: 6 13:31:45 -659.417856* 0.0144 FIRE: 7 13:31:45 -659.418131* 0.0119 FIRE: 8 13:31:45 -659.418144* 0.0118 FIRE: 9 13:31:45 -659.418170* 0.0115 FIRE: 10 13:31:45 -659.418207* 0.0111 FIRE: 11 13:31:45 -659.418252* 0.0106 FIRE: 12 13:31:45 -659.418305* 0.0099 FIRE: 13 13:31:45 -659.418361* 0.0092 FIRE: 14 13:31:45 -659.418419* 0.0084 FIRE: 15 13:31:45 -659.418481* 0.0077 FIRE: 16 13:31:45 -659.418544* 0.0070 FIRE: 17 13:31:45 -659.418603* 0.0062 FIRE: 18 13:31:45 -659.418655* 0.0052 FIRE: 19 13:31:45 -659.418697* 0.0054 FIRE: 20 13:31:45 -659.418731* 0.0055 FIRE: 21 13:31:45 -659.418761* 0.0053 FIRE: 22 13:31:45 -659.418790* 0.0046 FIRE: 23 13:31:45 -659.418818* 0.0032 FIRE: 24 13:31:45 -659.418836* 0.0025 FIRE: 25 13:31:45 -659.418830* 0.0025 FIRE: 26 13:31:45 -659.418831* 0.0025 FIRE: 27 13:31:45 -659.418834* 0.0024 FIRE: 28 13:31:45 -659.418838* 0.0023 FIRE: 29 13:31:45 -659.418842* 0.0021 FIRE: 30 13:31:45 -659.418847* 0.0020 FIRE: 31 13:31:45 -659.418852* 0.0018 FIRE: 32 13:31:45 -659.418857* 0.0016 FIRE: 33 13:31:45 -659.418862* 0.0014 FIRE: 34 13:31:45 -659.418867* 0.0012 FIRE: 35 13:31:45 -659.418871* 0.0010 FIRE: 36 13:31:45 -659.418874* 0.0008 Relaxation Completed. Steps: 36 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.925532 Iterations: 206 Function evaluations: 425 Current VFE: 0.9255324588111762 Energy of Supercell: -661.8765278629224 Unrelaxed Cell Volume: 9841.41434654341 Current Relaxed Cell Volume: 9841.515366294923 Current Relaxation Volume: -0.10101975151337683 Current Cell: [[ 1.91118330e+01 0.00000000e+00 0.00000000e+00] [-9.55591746e+00 1.65513346e+01 0.00000000e+00] [-6.67734214e-06 5.54894836e-06 3.11119057e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:49 -659.418874* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.925532 Iterations: 153 Function evaluations: 337 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:52 -659.418874* 0.0007 FIRE: 1 13:31:52 -659.418874* 0.0007 FIRE: 2 13:31:52 -659.418874* 0.0006 FIRE: 3 13:31:52 -659.418875* 0.0006 FIRE: 4 13:31:52 -659.418876* 0.0005 FIRE: 5 13:31:52 -659.418876* 0.0004 FIRE: 6 13:31:52 -659.418876* 0.0003 FIRE: 7 13:31:52 -659.418877* 0.0004 FIRE: 8 13:31:52 -659.418877* 0.0004 FIRE: 9 13:31:52 -659.418878* 0.0004 FIRE: 10 13:31:52 -659.418878* 0.0003 FIRE: 11 13:31:52 -659.418879* 0.0002 FIRE: 12 13:31:52 -659.418879* 0.0003 FIRE: 13 13:31:52 -659.418880* 0.0003 FIRE: 14 13:31:52 -659.418880* 0.0003 FIRE: 15 13:31:52 -659.418880* 0.0002 FIRE: 16 13:31:52 -659.418880* 0.0002 FIRE: 17 13:31:52 -659.418881* 0.0002 FIRE: 18 13:31:52 -659.418881* 0.0002 FIRE: 19 13:31:52 -659.418881* 0.0001 FIRE: 20 13:31:52 -659.418881* 0.0001 Optimization terminated successfully. Current function value: 0.925526 Iterations: 218 Function evaluations: 485 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.9255256189821921 Vacancy Formation Energy (unrelaxed): 0.9336553127452589 Unrelaxed Cell Volume: 9841.41434654341 Relaxed Cell Volume: 9841.515366294923 Relaxation Volume: -0.10101975151337683 Relaxed Cell Vector: [19.111818231915535, -9.555909129085832, 16.551320446861396, -6.66588095385404e-06, 5.7038328468235035e-06, 31.111932392541682] Unrelaxed Cell Vector: [19.11174092975535, -9.555870464877675, 16.551253155714956, 0.0, 0.0, 31.111889377525657] Relaxed Cell: [[ 1.91118182e+01 0.00000000e+00 0.00000000e+00] [-9.55590913e+00 1.65513204e+01 0.00000000e+00] [-6.66588095e-06 5.70383285e-06 3.11119324e+01]] Unrelaxed Cell: [[19.11174093 0. 0. ] [-9.55587046 16.55125316 0. ] [ 0. 0. 31.11188938]] Supercell Size: 7 Unrelaxed Cell: [[ 22.29703108 0. 0. ] [-11.14851554 19.30979535 0. ] [ 0. 0. 36.29720427]] Unrelaxed Cell Vector: [22.297031084714572, -11.148515542357286, 19.309795348334116, 0.0, 0.0, 36.29720427377993] Unrelaxed Cell Energy: -1051.035412300865 Energy of Unrelaxed Cell With Vacancy: -1051.035412300865 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:57 -1048.569635* 0.0679 FIRE: 1 13:31:57 -1048.570336* 0.0648 FIRE: 2 13:31:57 -1048.571594* 0.0587 FIRE: 3 13:31:57 -1048.573152* 0.0500 FIRE: 4 13:31:57 -1048.574704* 0.0391 FIRE: 5 13:31:57 -1048.575963* 0.0267 FIRE: 6 13:31:57 -1048.576742* 0.0144 FIRE: 7 13:31:57 -1048.577019* 0.0118 FIRE: 8 13:31:57 -1048.577033* 0.0117 FIRE: 9 13:31:57 -1048.577058* 0.0114 FIRE: 10 13:31:57 -1048.577095* 0.0110 FIRE: 11 13:31:57 -1048.577142* 0.0105 FIRE: 12 13:31:57 -1048.577194* 0.0099 FIRE: 13 13:31:57 -1048.577251* 0.0092 FIRE: 14 13:31:57 -1048.577310* 0.0083 FIRE: 15 13:31:57 -1048.577372* 0.0077 FIRE: 16 13:31:57 -1048.577436* 0.0070 FIRE: 17 13:31:57 -1048.577497* 0.0062 FIRE: 18 13:31:57 -1048.577549* 0.0052 FIRE: 19 13:31:57 -1048.577592* 0.0054 FIRE: 20 13:31:57 -1048.577625* 0.0055 FIRE: 21 13:31:57 -1048.577655* 0.0053 FIRE: 22 13:31:57 -1048.577684* 0.0045 FIRE: 23 13:31:57 -1048.577711* 0.0031 FIRE: 24 13:31:57 -1048.577731* 0.0024 FIRE: 25 13:31:57 -1048.577730* 0.0025 FIRE: 26 13:31:57 -1048.577731* 0.0025 FIRE: 27 13:31:57 -1048.577734* 0.0024 FIRE: 28 13:31:57 -1048.577739* 0.0023 FIRE: 29 13:31:57 -1048.577744* 0.0021 FIRE: 30 13:31:57 -1048.577749* 0.0019 FIRE: 31 13:31:57 -1048.577755* 0.0017 FIRE: 32 13:31:57 -1048.577761* 0.0015 FIRE: 33 13:31:57 -1048.577767* 0.0013 FIRE: 34 13:31:57 -1048.577772* 0.0011 FIRE: 35 13:31:57 -1048.577776* 0.0009 Relaxation Completed. Steps: 35 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.925514 Iterations: 234 Function evaluations: 471 Current VFE: 0.9255142442430042 Energy of Supercell: -1051.035412300865 Unrelaxed Cell Volume: 15627.801485483316 Current Relaxed Cell Volume: 15627.914191825748 Current Relaxation Volume: -0.11270634243192035 Current Cell: [[ 2.22971063e+01 0.00000000e+00 0.00000000e+00] [-1.11485520e+01 1.93098605e+01 0.00000000e+00] [ 4.75018837e-07 -1.67856161e-06 3.62972213e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:03 -1048.577776* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.925514 Iterations: 153 Function evaluations: 341 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:07 -1048.577776* 0.0009 FIRE: 1 13:32:07 -1048.577777* 0.0009 FIRE: 2 13:32:07 -1048.577777* 0.0008 FIRE: 3 13:32:07 -1048.577778* 0.0007 FIRE: 4 13:32:07 -1048.577779* 0.0006 FIRE: 5 13:32:07 -1048.577780* 0.0005 FIRE: 6 13:32:07 -1048.577781* 0.0004 FIRE: 7 13:32:07 -1048.577781* 0.0004 FIRE: 8 13:32:07 -1048.577782* 0.0004 FIRE: 9 13:32:07 -1048.577783* 0.0003 FIRE: 10 13:32:07 -1048.577783* 0.0002 FIRE: 11 13:32:07 -1048.577783* 0.0003 FIRE: 12 13:32:07 -1048.577784* 0.0004 FIRE: 13 13:32:07 -1048.577784* 0.0004 FIRE: 14 13:32:07 -1048.577784* 0.0004 FIRE: 15 13:32:07 -1048.577784* 0.0004 FIRE: 16 13:32:07 -1048.577784* 0.0003 FIRE: 17 13:32:07 -1048.577784* 0.0003 FIRE: 18 13:32:07 -1048.577784* 0.0003 FIRE: 19 13:32:07 -1048.577784* 0.0003 FIRE: 20 13:32:07 -1048.577784* 0.0002 Optimization terminated successfully. Current function value: 0.925506 Iterations: 214 Function evaluations: 486 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.9255064474298251 Vacancy Formation Energy (unrelaxed): 0.9336553127441221 Unrelaxed Cell Volume: 15627.801485483316 Relaxed Cell Volume: 15627.914191825748 Relaxation Volume: -0.11270634243192035 Relaxed Cell Vector: [22.297095168916265, -11.148546769504993, 19.309850683007284, 4.874337196797207e-07, -1.6769939172674948e-06, 36.297213824518565] Unrelaxed Cell Vector: [22.297031084714572, -11.148515542357286, 19.309795348334116, 0.0, 0.0, 36.29720427377993] Relaxed Cell: [[ 2.22970952e+01 0.00000000e+00 0.00000000e+00] [-1.11485468e+01 1.93098507e+01 0.00000000e+00] [ 4.87433720e-07 -1.67699392e-06 3.62972138e+01]] Unrelaxed Cell: [[ 22.29703108 0. 0. ] [-11.14851554 19.30979535 0. ] [ 0. 0. 36.29720427]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.9336553127468505, 0.9336553127452589, 0.9336553127441221] Formation Energy By Size: [0.9255686617402148, 0.9255256189821921, 0.9255064474298251] Relaxation Volume By Size: [-0.08365193089503009, -0.10101975151337683, -0.11270634243192035] [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: [0.93365531 0.93365531] Fitting Results: (array([9.33655313e-01, 4.72233776e-10]), 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: [0.92556866 0.92552562] Fitting Results: (array([0.92546649, 0.01277093]), 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: [-0.08365193 -0.10101975] Fitting Results: (array([-0.12487665, 5.15308963]), 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: [0.93365531 0.93365531] Fitting Results: (array([9.33655313e-01, 6.63144153e-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: [0.92552562 0.92550645] Fitting Results: (array([0.92547384, 0.01118411]), 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: [-0.10101975 -0.11270634] Fitting Results: (array([-0.13258275, 6.81760746]), 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: [0.93365531 0.93365531 0.93365531] Fitting Results: (array([9.33655313e-01, 5.27674448e-10]), array([3.0319465e-26]), 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: [0.92556866 0.92552562 0.92550645] Fitting Results: (array([0.92546979, 0.01231033]), array([2.09329812e-12]), 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: [-0.08365193 -0.10101975 -0.11270634] Fitting Results: (array([-0.12833127, 5.63623923]), array([2.30331664e-06]), 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: [0.93365531 0.93365531 0.93365531] Fitting Results: (array([ 9.33655313e-01, 1.68745702e-09, -4.94416918e-09]), 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: [0.92556866 0.92552562 0.92550645] Fitting Results: (array([0.92548154, 0.00267357, 0.04108167]), 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: [-0.08365193 -0.10101975 -0.11270634] Fitting Results: (array([ -0.14066173, 15.74487697, -43.09326291]), 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: [0.93365531 0.93365531 0.93365531] Fitting Results: (array([ 9.33655313e-01, 1.13044634e-09, -1.15904002e-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: [0.92556866 0.92552562 0.92550645] Fitting Results: (array([0.92547943, 0.00730183, 0.09630597]), 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: [-0.08365193 -0.10101975 -0.11270634] Fitting Results: (array([ -0.13844488, 10.88998496, -101.02165703]), 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: [0.93365531 0.93365531 0.93365531] Fitting Results: (array([ 9.33655313e-01, 9.46604639e-10, -3.75595201e-08]), 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: [0.92556866 0.92552562 0.92550645] Fitting Results: (array([0.92547805, 0.00882939, 0.31208638]), 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: [-0.08365193 -0.10101975 -0.11270634] Fitting Results: (array([-1.37001385e-01, 9.28762495e+00, -3.27367899e+02]), 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: [[0.9336553127430727, 0.9336553127421887], [0.9336553127426765], [0.9336553127412617], [0.9336553127415158], [0.9336553127416819]] Formation Energy Fits By Size: [[0.9254664943145786, 0.925473840695091], [0.9254697876791238], [0.9254815425456274], [0.9254794291822466], [0.9254780530692379]] Relaxation Volume Fits By Size: [[-0.1248766479671498, -0.13258274903353767], [-0.12833127436320046], [-0.14066172595797646], [-0.1384448802912778], [-0.13700138496609948]] [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" 0.9336553127421887 "source-unit" "eV" "source-std-uncert-value" 7.796813179084038e-06 } "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" 3.1852901549592247 "source-unit" "angstrom" } "host-b" { "source-value" 3.1852901549592247 "source-unit" "angstrom" } "host-c" { "source-value" 5.185314896254276 "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" 1.5321215922752822 "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" 3.1852901549592247 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1852901549592247 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.185314896254276 "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" 0.925473840695091 "source-unit" "eV" "source-std-uncert-value" 1.0959415925827718e-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" 3.1852901549592247 "source-unit" "angstrom" } "host-b" { "source-value" 3.1852901549592247 "source-unit" "angstrom" } "host-c" { "source-value" 5.185314896254276 "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" 1.5321215922752822 "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" 3.1852901549592247 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1852901549592247 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.185314896254276 "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" -0.13258274903353767 "source-unit" "angstrom^3" "source-std-uncert-value" 0.020549330994935673 } "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" 3.1852901549592247 "source-unit" "angstrom" } "host-b" { "source-value" 3.1852901549592247 "source-unit" "angstrom" } "host-c" { "source-value" 5.185314896254276 "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" ] } } ]