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: Ni fcc EAM_Dynamo_ZhangAshcraftMendelev_2016_NiNb__MO_047308317761_000 [3.5162327885627747] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.06493115 0. 0. ] [ 0. 14.06493115 0. ] [ 0. 0. 14.06493115]] Unrelaxed Cell Vector: [14.064931154251099, 0.0, 14.064931154251099, 0.0, 0.0, 14.064931154251099] Unrelaxed Cell Energy: -1248.3358887609227 Energy of Unrelaxed Cell With Vacancy: -1248.3358887609227 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:02:53 -1241.526212* 0.1534 FIRE: 1 14:02:53 -1241.528858* 0.1347 FIRE: 2 14:02:53 -1241.532933* 0.0998 FIRE: 3 14:02:53 -1241.536666* 0.0537 FIRE: 4 14:02:53 -1241.538718* 0.0223 FIRE: 5 14:02:53 -1241.539005* 0.0381 FIRE: 6 14:02:53 -1241.539109* 0.0364 FIRE: 7 14:02:53 -1241.539301* 0.0332 FIRE: 8 14:02:53 -1241.539552* 0.0285 FIRE: 9 14:02:53 -1241.539825* 0.0226 FIRE: 10 14:02:53 -1241.540082* 0.0157 FIRE: 11 14:02:53 -1241.540291* 0.0089 FIRE: 12 14:02:53 -1241.540432* 0.0063 FIRE: 13 14:02:53 -1241.540510* 0.0083 FIRE: 14 14:02:53 -1241.540536* 0.0138 FIRE: 15 14:02:53 -1241.540541* 0.0136 FIRE: 16 14:02:53 -1241.540552* 0.0132 FIRE: 17 14:02:53 -1241.540567* 0.0126 FIRE: 18 14:02:53 -1241.540586* 0.0119 FIRE: 19 14:02:53 -1241.540607* 0.0110 FIRE: 20 14:02:53 -1241.540631* 0.0099 FIRE: 21 14:02:53 -1241.540655* 0.0088 FIRE: 22 14:02:53 -1241.540681* 0.0073 FIRE: 23 14:02:53 -1241.540709* 0.0061 FIRE: 24 14:02:53 -1241.540735* 0.0049 FIRE: 25 14:02:53 -1241.540758* 0.0036 FIRE: 26 14:02:53 -1241.540777* 0.0034 FIRE: 27 14:02:53 -1241.540794* 0.0039 FIRE: 28 14:02:53 -1241.540811* 0.0042 FIRE: 29 14:02:53 -1241.540830* 0.0047 FIRE: 30 14:02:53 -1241.540853* 0.0048 FIRE: 31 14:02:53 -1241.540875* 0.0039 FIRE: 32 14:02:53 -1241.540888* 0.0021 FIRE: 33 14:02:53 -1241.540882* 0.0024 FIRE: 34 14:02:53 -1241.540883* 0.0023 FIRE: 35 14:02:53 -1241.540884* 0.0022 FIRE: 36 14:02:53 -1241.540885* 0.0020 FIRE: 37 14:02:53 -1241.540887* 0.0017 FIRE: 38 14:02:53 -1241.540888* 0.0014 FIRE: 39 14:02:53 -1241.540890* 0.0011 FIRE: 40 14:02:53 -1241.540891* 0.0008 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.918512 Iterations: 300 Function evaluations: 568 Current VFE: 1.9185123035281322 Energy of Supercell: -1248.3358887609227 Unrelaxed Cell Volume: 2782.3568667542304 Current Relaxed Cell Volume: 2781.4317555762163 Current Relaxation Volume: 0.9251111780140491 Current Cell: [[1.40633742e+01 0.00000000e+00 0.00000000e+00] [1.51577676e-05 1.40633707e+01 0.00000000e+00] [2.42271607e-05 2.39674526e-06 1.40633715e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:02:57 -1241.541064* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.918512 Iterations: 200 Function evaluations: 399 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:00 -1241.541064* 0.0010 FIRE: 1 14:03:00 -1241.541065* 0.0009 FIRE: 2 14:03:00 -1241.541066* 0.0008 FIRE: 3 14:03:00 -1241.541066* 0.0007 FIRE: 4 14:03:00 -1241.541067* 0.0005 FIRE: 5 14:03:00 -1241.541068* 0.0003 FIRE: 6 14:03:00 -1241.541068* 0.0003 FIRE: 7 14:03:00 -1241.541069* 0.0003 FIRE: 8 14:03:00 -1241.541069* 0.0002 FIRE: 9 14:03:00 -1241.541069* 0.0002 FIRE: 10 14:03:00 -1241.541069* 0.0002 FIRE: 11 14:03:00 -1241.541069* 0.0002 FIRE: 12 14:03:00 -1241.541069* 0.0002 FIRE: 13 14:03:00 -1241.541069* 0.0002 FIRE: 14 14:03:00 -1241.541069* 0.0001 FIRE: 15 14:03:00 -1241.541069* 0.0001 FIRE: 16 14:03:00 -1241.541069* 0.0001 FIRE: 17 14:03:00 -1241.541069* 0.0000 FIRE: 18 14:03:00 -1241.541069* 0.0001 FIRE: 19 14:03:00 -1241.541069* 0.0001 FIRE: 20 14:03:00 -1241.541069* 0.0001 Optimization terminated successfully. Current function value: 1.918508 Iterations: 262 Function evaluations: 544 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.9185079393012074 Vacancy Formation Energy (unrelaxed): 1.9333649686439003 Unrelaxed Cell Volume: 2782.3568667542304 Relaxed Cell Volume: 2781.4317555762163 Relaxation Volume: 0.9251111780140491 Relaxed Cell Vector: [14.063368863355784, 4.2757252761120496e-07, 14.063369639264817, 7.402776850135639e-07, 4.53005040999039e-06, 14.063369952993877] Unrelaxed Cell Vector: [14.064931154251099, 0.0, 14.064931154251099, 0.0, 0.0, 14.064931154251099] Relaxed Cell: [[1.40633689e+01 0.00000000e+00 0.00000000e+00] [4.27572528e-07 1.40633696e+01 0.00000000e+00] [7.40277685e-07 4.53005041e-06 1.40633700e+01]] Unrelaxed Cell: [[14.06493115 0. 0. ] [ 0. 14.06493115 0. ] [ 0. 0. 14.06493115]] Supercell Size: 5 Unrelaxed Cell: [[17.58116394 0. 0. ] [ 0. 17.58116394 0. ] [ 0. 0. 17.58116394]] Unrelaxed Cell Vector: [17.581163942813873, 0.0, 17.581163942813873, 0.0, 0.0, 17.581163942813873] Unrelaxed Cell Energy: -2438.156032734841 Energy of Unrelaxed Cell With Vacancy: -2438.156032734841 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:04 -2431.346356* 0.1534 FIRE: 1 14:03:04 -2431.349002* 0.1347 FIRE: 2 14:03:04 -2431.353075* 0.0998 FIRE: 3 14:03:04 -2431.356809* 0.0537 FIRE: 4 14:03:04 -2431.358877* 0.0224 FIRE: 5 14:03:04 -2431.359203* 0.0376 FIRE: 6 14:03:04 -2431.359308* 0.0360 FIRE: 7 14:03:04 -2431.359502* 0.0327 FIRE: 8 14:03:04 -2431.359755* 0.0280 FIRE: 9 14:03:04 -2431.360030* 0.0221 FIRE: 10 14:03:04 -2431.360288* 0.0152 FIRE: 11 14:03:04 -2431.360497* 0.0089 FIRE: 12 14:03:04 -2431.360637* 0.0063 FIRE: 13 14:03:04 -2431.360714* 0.0083 FIRE: 14 14:03:04 -2431.360738* 0.0140 FIRE: 15 14:03:04 -2431.360744* 0.0138 FIRE: 16 14:03:04 -2431.360754* 0.0134 FIRE: 17 14:03:04 -2431.360769* 0.0128 FIRE: 18 14:03:04 -2431.360788* 0.0121 FIRE: 19 14:03:04 -2431.360810* 0.0111 FIRE: 20 14:03:04 -2431.360833* 0.0101 FIRE: 21 14:03:04 -2431.360857* 0.0088 FIRE: 22 14:03:04 -2431.360884* 0.0074 FIRE: 23 14:03:04 -2431.360911* 0.0061 FIRE: 24 14:03:04 -2431.360937* 0.0049 FIRE: 25 14:03:04 -2431.360961* 0.0036 FIRE: 26 14:03:04 -2431.360983* 0.0035 FIRE: 27 14:03:04 -2431.361002* 0.0040 FIRE: 28 14:03:04 -2431.361024* 0.0042 FIRE: 29 14:03:04 -2431.361049* 0.0050 FIRE: 30 14:03:04 -2431.361078* 0.0051 FIRE: 31 14:03:04 -2431.361108* 0.0042 FIRE: 32 14:03:04 -2431.361130* 0.0024 FIRE: 33 14:03:04 -2431.361136* 0.0021 FIRE: 34 14:03:04 -2431.361137* 0.0020 FIRE: 35 14:03:04 -2431.361138* 0.0019 FIRE: 36 14:03:04 -2431.361140* 0.0017 FIRE: 37 14:03:04 -2431.361142* 0.0014 FIRE: 38 14:03:04 -2431.361143* 0.0011 FIRE: 39 14:03:04 -2431.361145* 0.0009 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.918487 Iterations: 324 Function evaluations: 600 Current VFE: 1.9184870577373658 Energy of Supercell: -2438.156032734841 Unrelaxed Cell Volume: 5434.29075537935 Current Relaxed Cell Volume: 5433.37351368509 Current Relaxation Volume: 0.9172416942601558 Current Cell: [[ 1.75801753e+01 0.00000000e+00 0.00000000e+00] [-1.33932667e-06 1.75801742e+01 0.00000000e+00] [-1.32354169e-09 -5.95792795e-07 1.75801746e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:11 -2431.361234* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.918487 Iterations: 111 Function evaluations: 281 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:14 -2431.361234* 0.0009 FIRE: 1 14:03:14 -2431.361234* 0.0008 FIRE: 2 14:03:14 -2431.361236* 0.0007 FIRE: 3 14:03:14 -2431.361237* 0.0007 FIRE: 4 14:03:14 -2431.361239* 0.0006 FIRE: 5 14:03:14 -2431.361241* 0.0004 FIRE: 6 14:03:14 -2431.361242* 0.0003 FIRE: 7 14:03:14 -2431.361243* 0.0003 FIRE: 8 14:03:14 -2431.361244* 0.0003 FIRE: 9 14:03:14 -2431.361245* 0.0004 FIRE: 10 14:03:14 -2431.361245* 0.0004 FIRE: 11 14:03:14 -2431.361245* 0.0004 FIRE: 12 14:03:14 -2431.361245* 0.0004 FIRE: 13 14:03:14 -2431.361245* 0.0003 FIRE: 14 14:03:14 -2431.361245* 0.0003 FIRE: 15 14:03:14 -2431.361245* 0.0003 FIRE: 16 14:03:14 -2431.361245* 0.0003 FIRE: 17 14:03:14 -2431.361246* 0.0002 FIRE: 18 14:03:14 -2431.361246* 0.0001 FIRE: 19 14:03:14 -2431.361246* 0.0001 FIRE: 20 14:03:14 -2431.361246* 0.0000 Optimization terminated successfully. Current function value: 1.918475 Iterations: 175 Function evaluations: 425 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.9184749230753368 Vacancy Formation Energy (unrelaxed): 1.9333649686459466 Unrelaxed Cell Volume: 5434.29075537935 Relaxed Cell Volume: 5433.37351368509 Relaxation Volume: 0.9172416942601558 Relaxed Cell Vector: [17.580167690093834, -1.3741635133280307e-06, 17.58016947773108, -1.3363360274171553e-09, -6.126336812150512e-07, 17.580168430083727] Unrelaxed Cell Vector: [17.581163942813873, 0.0, 17.581163942813873, 0.0, 0.0, 17.581163942813873] Relaxed Cell: [[ 1.75801677e+01 0.00000000e+00 0.00000000e+00] [-1.37416351e-06 1.75801695e+01 0.00000000e+00] [-1.33633603e-09 -6.12633681e-07 1.75801684e+01]] Unrelaxed Cell: [[17.58116394 0. 0. ] [ 0. 17.58116394 0. ] [ 0. 0. 17.58116394]] Supercell Size: 6 Unrelaxed Cell: [[21.09739673 0. 0. ] [ 0. 21.09739673 0. ] [ 0. 0. 21.09739673]] Unrelaxed Cell Vector: [21.097396731376648, 0.0, 21.097396731376648, 0.0, 0.0, 21.097396731376648] Unrelaxed Cell Energy: -4213.133624573581 Energy of Unrelaxed Cell With Vacancy: -4213.133624573581 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:19 -4206.323948* 0.1534 FIRE: 1 14:03:19 -4206.326593* 0.1347 FIRE: 2 14:03:19 -4206.330667* 0.0998 FIRE: 3 14:03:19 -4206.334401* 0.0537 FIRE: 4 14:03:19 -4206.336470* 0.0224 FIRE: 5 14:03:19 -4206.336794* 0.0376 FIRE: 6 14:03:19 -4206.336899* 0.0360 FIRE: 7 14:03:19 -4206.337092* 0.0327 FIRE: 8 14:03:19 -4206.337344* 0.0280 FIRE: 9 14:03:19 -4206.337619* 0.0221 FIRE: 10 14:03:19 -4206.337877* 0.0153 FIRE: 11 14:03:19 -4206.338085* 0.0089 FIRE: 12 14:03:19 -4206.338225* 0.0064 FIRE: 13 14:03:19 -4206.338303* 0.0083 FIRE: 14 14:03:19 -4206.338328* 0.0140 FIRE: 15 14:03:19 -4206.338333* 0.0138 FIRE: 16 14:03:19 -4206.338343* 0.0134 FIRE: 17 14:03:19 -4206.338359* 0.0128 FIRE: 18 14:03:19 -4206.338378* 0.0120 FIRE: 19 14:03:19 -4206.338399* 0.0111 FIRE: 20 14:03:19 -4206.338423* 0.0100 FIRE: 21 14:03:19 -4206.338447* 0.0088 FIRE: 22 14:03:19 -4206.338474* 0.0074 FIRE: 23 14:03:19 -4206.338501* 0.0061 FIRE: 24 14:03:19 -4206.338528* 0.0049 FIRE: 25 14:03:19 -4206.338553* 0.0036 FIRE: 26 14:03:19 -4206.338576* 0.0035 FIRE: 27 14:03:19 -4206.338596* 0.0039 FIRE: 28 14:03:19 -4206.338619* 0.0042 FIRE: 29 14:03:19 -4206.338645* 0.0050 FIRE: 30 14:03:19 -4206.338675* 0.0051 FIRE: 31 14:03:19 -4206.338706* 0.0042 FIRE: 32 14:03:19 -4206.338730* 0.0023 FIRE: 33 14:03:19 -4206.338738* 0.0021 FIRE: 34 14:03:19 -4206.338739* 0.0020 FIRE: 35 14:03:19 -4206.338741* 0.0018 FIRE: 36 14:03:19 -4206.338742* 0.0016 FIRE: 37 14:03:19 -4206.338745* 0.0014 FIRE: 38 14:03:19 -4206.338747* 0.0011 FIRE: 39 14:03:20 -4206.338749* 0.0008 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.918513 Iterations: 309 Function evaluations: 576 Current VFE: 1.91851260734893 Energy of Supercell: -4213.133624573581 Unrelaxed Cell Volume: 9390.454425295526 Current Relaxed Cell Volume: 9389.541249672784 Current Relaxation Volume: 0.913175622741619 Current Cell: [[ 2.10967119e+01 0.00000000e+00 0.00000000e+00] [-3.60256315e-06 2.10967168e+01 0.00000000e+00] [ 8.83137992e-07 7.67171917e-06 2.10967098e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:29 -4206.338800* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.918513 Iterations: 153 Function evaluations: 344 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:35 -4206.338800* 0.0008 FIRE: 1 14:03:35 -4206.338801* 0.0007 FIRE: 2 14:03:35 -4206.338803* 0.0007 FIRE: 3 14:03:35 -4206.338806* 0.0006 FIRE: 4 14:03:35 -4206.338809* 0.0006 FIRE: 5 14:03:35 -4206.338812* 0.0005 FIRE: 6 14:03:35 -4206.338815* 0.0004 FIRE: 7 14:03:35 -4206.338818* 0.0004 FIRE: 8 14:03:35 -4206.338820* 0.0003 FIRE: 9 14:03:35 -4206.338822* 0.0004 FIRE: 10 14:03:35 -4206.338824* 0.0004 FIRE: 11 14:03:35 -4206.338825* 0.0003 FIRE: 12 14:03:35 -4206.338825* 0.0002 FIRE: 13 14:03:35 -4206.338825* 0.0002 FIRE: 14 14:03:35 -4206.338825* 0.0002 FIRE: 15 14:03:35 -4206.338825* 0.0002 FIRE: 16 14:03:35 -4206.338826* 0.0002 FIRE: 17 14:03:35 -4206.338826* 0.0001 FIRE: 18 14:03:35 -4206.338826* 0.0001 FIRE: 19 14:03:35 -4206.338826* 0.0001 FIRE: 20 14:03:36 -4206.338826* 0.0001 Optimization terminated successfully. Current function value: 1.918487 Iterations: 199 Function evaluations: 469 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.9184865353108762 Vacancy Formation Energy (unrelaxed): 1.933364968679598 Unrelaxed Cell Volume: 9390.454425295526 Relaxed Cell Volume: 9389.541249672784 Relaxation Volume: 0.913175622741619 Relaxed Cell Vector: [21.09670679058038, -3.6533039541063187e-06, 21.096704576784717, 9.002151942909524e-07, 7.565866875313084e-06, 21.096707865009257] Unrelaxed Cell Vector: [21.097396731376648, 0.0, 21.097396731376648, 0.0, 0.0, 21.097396731376648] Relaxed Cell: [[ 2.10967068e+01 0.00000000e+00 0.00000000e+00] [-3.65330395e-06 2.10967046e+01 0.00000000e+00] [ 9.00215194e-07 7.56586688e-06 2.10967079e+01]] Unrelaxed Cell: [[21.09739673 0. 0. ] [ 0. 21.09739673 0. ] [ 0. 0. 21.09739673]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.9333649686439003, 1.9333649686459466, 1.933364968679598] Formation Energy By Size: [1.9185079393012074, 1.9184749230753368, 1.9184865353108762] Relaxation Volume By Size: [0.9251111780140491, 0.9172416942601558, 0.913175622741619] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.93336497 1.93336497] Fitting Results: (array([ 1.93336497e+00, -2.68388007e-10]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.91850794 1.91847492] Fitting Results: (array([1.91844028, 0.00433 ]), 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: [0.92511118 0.91724169] Fitting Results: (array([0.90898519, 1.03206344]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with data beginning 1 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.93336497 1.93336497] Fitting Results: (array([ 1.93336497e+00, -9.98450436e-09]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.91847492 1.91848654] Fitting Results: (array([ 1.91850249, -0.00344539]), 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: [0.91724169 0.91317562] Fitting Results: (array([0.90759036, 1.20641682]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.93336497 1.93336497 1.93336497] Fitting Results: (array([ 1.93336497e+00, -2.73918572e-09]), array([3.2745396e-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: [1.91850794 1.91847492 1.91848654] Fitting Results: (array([1.91846764, 0.00235273]), array([2.09708476e-10]), 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: [0.92511118 0.91724169 0.91317562] Fitting Results: (array([0.90837173, 1.07640115]), array([1.05446673e-07]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.93336497 1.93336497 1.93336497] Fitting Results: (array([ 1.93336497e+00, -5.21234743e-08, 1.71444901e-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: [1.91850794 1.91847492 1.91848654] Fitting Results: (array([ 1.91855274, -0.0371677 , 0.13720105]), 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: [0.92511118 0.91724169 0.91317562] Fitting Results: (array([ 0.90646341, 1.96259783, -3.07656355]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.93336497 1.93336497 1.93336497] Fitting Results: (array([ 1.93336497e+00, -2.88044804e-08, 3.31404055e-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: [1.91850794 1.91847492 1.91848654] Fitting Results: (array([ 1.91853811, -0.01850636, 0.26521048]), 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: [0.92511118 0.91724169 0.91317562] Fitting Results: (array([ 0.90679162, 1.54414055, -5.94701639]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.93336497 1.93336497 1.93336497] Fitting Results: (array([ 1.93336497e+00, -2.11445971e-08, 8.83647785e-07]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.91850794 1.91847492 1.91848654] Fitting Results: (array([ 1.91852868, -0.01237644, 0.70715084]), 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: [0.92511118 0.91724169 0.91317562] Fitting Results: (array([ 0.90700306, 1.40668462, -15.85698118]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) [Fitting Results Summary] Sizes: [4, 5, 6] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[1.9333649686480925, 1.9333649687258228], [1.9333649686822794], [1.933364968788623], [1.9333649687703338], [1.933364968758549]] Formation Energy Fits By Size: [[1.9184402831006517, 1.9185024861838702], [1.9184676407018184], [1.9185527429795823], [1.9185381066394618], [1.9185286769557504]] Relaxation Volume Fits By Size: [[0.9089851867150869, 0.9075903596667059], [0.9083717264151966], [0.9064634133097357], [0.9067916150970763], [0.9070030640673872]] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 1.9333649687258228 "source-unit" "eV" "source-std-uncert-value" 2.6072038053901597e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.5162327885627747 "source-unit" "angstrom" } "host-b" { "source-value" 3.5162327885627747 "source-unit" "angstrom" } "host-c" { "source-value" 3.5162327885627747 "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" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.876312065473156 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.5162327885627747 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5162327885627747 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5162327885627747 "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" [ "Ni" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 1.9185024861838702 "source-unit" "eV" "source-std-uncert-value" 5.661710592684228e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.5162327885627747 "source-unit" "angstrom" } "host-b" { "source-value" 3.5162327885627747 "source-unit" "angstrom" } "host-c" { "source-value" 3.5162327885627747 "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" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.876312065473156 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.5162327885627747 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5162327885627747 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5162327885627747 "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" [ "Ni" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 0.9075903596667059 "source-unit" "angstrom^3" "source-std-uncert-value" 0.008653298594266026 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.5162327885627747 "source-unit" "angstrom" } "host-b" { "source-value" 3.5162327885627747 "source-unit" "angstrom" } "host-c" { "source-value" 3.5162327885627747 "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" [ "Ni" ] } } ]