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 MEAM_LAMMPS_ShimKoKim_2013_NiVH__MO_612225165948_002 [3.521391749382019] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.085567 0. 0. ] [ 0. 14.085567 0. ] [ 0. 0. 14.085567]] Unrelaxed Cell Vector: [14.085566997528076, 0.0, 14.085566997528076, 0.0, 0.0, 14.085566997528076] Unrelaxed Cell Energy: -1139.2000001221052 Energy of Unrelaxed Cell With Vacancy: -1139.2000001221052 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:26 -1133.239223* 0.0304 FIRE: 1 14:13:26 -1133.239567* 0.0272 FIRE: 2 14:13:26 -1133.240128* 0.0213 FIRE: 3 14:13:26 -1133.240718* 0.0153 FIRE: 4 14:13:26 -1133.241183* 0.0155 FIRE: 5 14:13:26 -1133.241477* 0.0134 FIRE: 6 14:13:26 -1133.241645* 0.0092 FIRE: 7 14:13:26 -1133.241732* 0.0104 FIRE: 8 14:13:26 -1133.241745* 0.0102 FIRE: 9 14:13:26 -1133.241768* 0.0096 FIRE: 10 14:13:26 -1133.241800* 0.0087 FIRE: 11 14:13:26 -1133.241835* 0.0076 FIRE: 12 14:13:26 -1133.241871* 0.0063 FIRE: 13 14:13:26 -1133.241902* 0.0049 FIRE: 14 14:13:26 -1133.241927* 0.0033 FIRE: 15 14:13:26 -1133.241944* 0.0024 FIRE: 16 14:13:26 -1133.241953* 0.0027 FIRE: 17 14:13:26 -1133.241955* 0.0034 FIRE: 18 14:13:26 -1133.241955* 0.0033 FIRE: 19 14:13:26 -1133.241957* 0.0032 FIRE: 20 14:13:26 -1133.241959* 0.0031 FIRE: 21 14:13:26 -1133.241961* 0.0029 FIRE: 22 14:13:26 -1133.241964* 0.0026 FIRE: 23 14:13:26 -1133.241967* 0.0023 FIRE: 24 14:13:26 -1133.241970* 0.0020 FIRE: 25 14:13:26 -1133.241973* 0.0016 FIRE: 26 14:13:26 -1133.241975* 0.0011 FIRE: 27 14:13:26 -1133.241978* 0.0006 Relaxation Completed. Steps: 27 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.507544 Iterations: 466 Function evaluations: 814 Current VFE: 1.5075436034687755 Energy of Supercell: -1139.2000001221052 Unrelaxed Cell Volume: 2794.621532908111 Current Relaxed Cell Volume: 2793.1048936906286 Current Relaxation Volume: 1.5166392174824068 Current Cell: [[ 1.40830183e+01 0.00000000e+00 0.00000000e+00] [-2.90875788e-07 1.40830186e+01 0.00000000e+00] [-1.23510426e-07 2.79409718e-07 1.40830184e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:35 -1133.242457* 0.0015 FIRE: 1 14:13:35 -1133.242457* 0.0014 FIRE: 2 14:13:35 -1133.242459* 0.0012 FIRE: 3 14:13:35 -1133.242461* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.507539 Iterations: 149 Function evaluations: 332 Current VFE: 1.5075393927986624 Energy of Supercell: -1139.2000001221052 Unrelaxed Cell Volume: 2794.621532908111 Current Relaxed Cell Volume: 2793.102826613378 Current Relaxation Volume: 1.518706294732965 Current Cell: [[ 1.40830150e+01 0.00000000e+00 0.00000000e+00] [-2.94177404e-07 1.40830152e+01 0.00000000e+00] [-1.22052656e-07 2.85590017e-07 1.40830148e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:38 -1133.242461* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.507539 Iterations: 112 Function evaluations: 275 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:41 -1133.242461* 0.0008 FIRE: 1 14:13:41 -1133.242461* 0.0008 FIRE: 2 14:13:41 -1133.242462* 0.0007 FIRE: 3 14:13:41 -1133.242463* 0.0005 FIRE: 4 14:13:41 -1133.242464* 0.0004 FIRE: 5 14:13:41 -1133.242465* 0.0003 FIRE: 6 14:13:41 -1133.242466* 0.0002 FIRE: 7 14:13:41 -1133.242467* 0.0002 FIRE: 8 14:13:41 -1133.242467* 0.0001 FIRE: 9 14:13:41 -1133.242467* 0.0001 FIRE: 10 14:13:41 -1133.242467* 0.0001 FIRE: 11 14:13:41 -1133.242467* 0.0001 FIRE: 12 14:13:41 -1133.242467* 0.0001 FIRE: 13 14:13:41 -1133.242467* 0.0001 FIRE: 14 14:13:41 -1133.242467* 0.0001 FIRE: 15 14:13:41 -1133.242467* 0.0001 FIRE: 16 14:13:41 -1133.242467* 0.0001 FIRE: 17 14:13:41 -1133.242467* 0.0001 FIRE: 18 14:13:41 -1133.242467* 0.0000 FIRE: 19 14:13:41 -1133.242467* 0.0000 FIRE: 20 14:13:41 -1133.242467* 0.0000 Optimization terminated successfully. Current function value: 1.507533 Iterations: 188 Function evaluations: 433 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.5075328400478156 Vacancy Formation Energy (unrelaxed): 1.5107772894159552 Unrelaxed Cell Volume: 2794.621532908111 Relaxed Cell Volume: 2793.102826613378 Relaxation Volume: 1.518706294732965 Relaxed Cell Vector: [14.083007703972466, -2.921875565445589e-07, 14.083007841841344, -1.2406366702853225e-07, 2.904965862283118e-07, 14.083007996590457] Unrelaxed Cell Vector: [14.085566997528076, 0.0, 14.085566997528076, 0.0, 0.0, 14.085566997528076] Relaxed Cell: [[ 1.40830077e+01 0.00000000e+00 0.00000000e+00] [-2.92187557e-07 1.40830078e+01 0.00000000e+00] [-1.24063667e-07 2.90496586e-07 1.40830080e+01]] Unrelaxed Cell: [[14.085567 0. 0. ] [ 0. 14.085567 0. ] [ 0. 0. 14.085567]] Supercell Size: 5 Unrelaxed Cell: [[17.60695875 0. 0. ] [ 0. 17.60695875 0. ] [ 0. 0. 17.60695875]] Unrelaxed Cell Vector: [17.606958746910095, 0.0, 17.606958746910095, 0.0, 0.0, 17.606958746910095] Unrelaxed Cell Energy: -2225.0000002385823 Energy of Unrelaxed Cell With Vacancy: -2225.0000002385823 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:45 -2219.039223* 0.0304 FIRE: 1 14:13:45 -2219.039567* 0.0272 FIRE: 2 14:13:45 -2219.040128* 0.0213 FIRE: 3 14:13:45 -2219.040718* 0.0153 FIRE: 4 14:13:45 -2219.041183* 0.0155 FIRE: 5 14:13:45 -2219.041478* 0.0134 FIRE: 6 14:13:45 -2219.041648* 0.0092 FIRE: 7 14:13:45 -2219.041744* 0.0104 FIRE: 8 14:13:45 -2219.041776* 0.0092 FIRE: 9 14:13:45 -2219.041790* 0.0089 FIRE: 10 14:13:45 -2219.041816* 0.0083 FIRE: 11 14:13:45 -2219.041851* 0.0075 FIRE: 12 14:13:45 -2219.041893* 0.0063 FIRE: 13 14:13:45 -2219.041936* 0.0052 FIRE: 14 14:13:45 -2219.041978* 0.0047 FIRE: 15 14:13:45 -2219.042014* 0.0041 FIRE: 16 14:13:45 -2219.042045* 0.0032 FIRE: 17 14:13:45 -2219.042066* 0.0020 FIRE: 18 14:13:45 -2219.042074* 0.0024 FIRE: 19 14:13:45 -2219.042072* 0.0032 FIRE: 20 14:13:45 -2219.042073* 0.0031 FIRE: 21 14:13:45 -2219.042074* 0.0030 FIRE: 22 14:13:45 -2219.042076* 0.0028 FIRE: 23 14:13:45 -2219.042079* 0.0026 FIRE: 24 14:13:45 -2219.042082* 0.0023 FIRE: 25 14:13:45 -2219.042085* 0.0020 FIRE: 26 14:13:45 -2219.042088* 0.0016 FIRE: 27 14:13:45 -2219.042091* 0.0014 FIRE: 28 14:13:46 -2219.042094* 0.0013 FIRE: 29 14:13:46 -2219.042097* 0.0011 FIRE: 30 14:13:46 -2219.042099* 0.0009 Relaxation Completed. Steps: 30 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.507656 Iterations: 375 Function evaluations: 672 Current VFE: 1.5076560765742215 Energy of Supercell: -2225.0000002385823 Unrelaxed Cell Volume: 5458.245181461159 Current Relaxed Cell Volume: 5456.7308678894415 Current Relaxation Volume: 1.514313571717139 Current Cell: [[ 1.76053303e+01 0.00000000e+00 0.00000000e+00] [-3.84389664e-07 1.76053304e+01 0.00000000e+00] [-5.66907500e-07 6.11209101e-07 1.76053303e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:57 -2219.042344* 0.0016 FIRE: 1 14:13:57 -2219.042345* 0.0014 FIRE: 2 14:13:57 -2219.042346* 0.0011 FIRE: 3 14:13:57 -2219.042347* 0.0007 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.507653 Iterations: 127 Function evaluations: 299 Current VFE: 1.5076531532722584 Energy of Supercell: -2225.0000002385823 Unrelaxed Cell Volume: 5458.245181461159 Current Relaxed Cell Volume: 5456.728764235641 Current Relaxation Volume: 1.5164172255172161 Current Cell: [[ 1.76053280e+01 0.00000000e+00 0.00000000e+00] [-3.88064597e-07 1.76053282e+01 0.00000000e+00] [-5.78702991e-07 6.08158745e-07 1.76053281e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:14:03 -2219.042347* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.507653 Iterations: 98 Function evaluations: 248 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:14:07 -2219.042347* 0.0007 FIRE: 1 14:14:07 -2219.042347* 0.0007 FIRE: 2 14:14:07 -2219.042348* 0.0006 FIRE: 3 14:14:07 -2219.042349* 0.0004 FIRE: 4 14:14:07 -2219.042350* 0.0003 FIRE: 5 14:14:07 -2219.042350* 0.0002 FIRE: 6 14:14:07 -2219.042351* 0.0002 FIRE: 7 14:14:07 -2219.042352* 0.0002 FIRE: 8 14:14:07 -2219.042353* 0.0001 FIRE: 9 14:14:07 -2219.042353* 0.0001 FIRE: 10 14:14:07 -2219.042353* 0.0001 FIRE: 11 14:14:07 -2219.042353* 0.0001 FIRE: 12 14:14:07 -2219.042353* 0.0001 FIRE: 13 14:14:07 -2219.042353* 0.0001 FIRE: 14 14:14:07 -2219.042353* 0.0001 FIRE: 15 14:14:07 -2219.042353* 0.0000 FIRE: 16 14:14:07 -2219.042353* 0.0000 FIRE: 17 14:14:07 -2219.042353* 0.0000 FIRE: 18 14:14:07 -2219.042353* 0.0000 FIRE: 19 14:14:07 -2219.042353* 0.0000 FIRE: 20 14:14:07 -2219.042353* 0.0000 Optimization terminated successfully. Current function value: 1.507647 Iterations: 187 Function evaluations: 439 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.507646953873973 Vacancy Formation Energy (unrelaxed): 1.510777289417092 Unrelaxed Cell Volume: 5458.245181461159 Relaxed Cell Volume: 5456.728764235641 Relaxation Volume: 1.5164172255172161 Relaxed Cell Vector: [17.60532422101445, -3.9150724159651034e-07, 17.605324198988217, -5.70719576916892e-07, 6.242593621510111e-07, 17.605324202659837] Unrelaxed Cell Vector: [17.606958746910095, 0.0, 17.606958746910095, 0.0, 0.0, 17.606958746910095] Relaxed Cell: [[ 1.76053242e+01 0.00000000e+00 0.00000000e+00] [-3.91507242e-07 1.76053242e+01 0.00000000e+00] [-5.70719577e-07 6.24259362e-07 1.76053242e+01]] Unrelaxed Cell: [[17.60695875 0. 0. ] [ 0. 17.60695875 0. ] [ 0. 0. 17.60695875]] Supercell Size: 6 Unrelaxed Cell: [[21.1283505 0. 0. ] [ 0. 21.1283505 0. ] [ 0. 0. 21.1283505]] Unrelaxed Cell Vector: [21.128350496292114, 0.0, 21.128350496292114, 0.0, 0.0, 21.128350496292114] Unrelaxed Cell Energy: -3844.8000004122227 Energy of Unrelaxed Cell With Vacancy: -3844.8000004122227 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:14:15 -3838.839223* 0.0304 FIRE: 1 14:14:15 -3838.839567* 0.0272 FIRE: 2 14:14:15 -3838.840128* 0.0213 FIRE: 3 14:14:15 -3838.840718* 0.0153 FIRE: 4 14:14:15 -3838.841183* 0.0155 FIRE: 5 14:14:15 -3838.841478* 0.0134 FIRE: 6 14:14:15 -3838.841649* 0.0092 FIRE: 7 14:14:15 -3838.841745* 0.0104 FIRE: 8 14:14:15 -3838.841777* 0.0092 FIRE: 9 14:14:15 -3838.841791* 0.0089 FIRE: 10 14:14:15 -3838.841817* 0.0083 FIRE: 11 14:14:15 -3838.841853* 0.0075 FIRE: 12 14:14:15 -3838.841896* 0.0063 FIRE: 13 14:14:15 -3838.841940* 0.0052 FIRE: 14 14:14:15 -3838.841983* 0.0047 FIRE: 15 14:14:15 -3838.842022* 0.0041 FIRE: 16 14:14:15 -3838.842056* 0.0032 FIRE: 17 14:14:15 -3838.842081* 0.0020 FIRE: 18 14:14:15 -3838.842096* 0.0024 FIRE: 19 14:14:15 -3838.842100* 0.0032 FIRE: 20 14:14:15 -3838.842101* 0.0031 FIRE: 21 14:14:15 -3838.842102* 0.0030 FIRE: 22 14:14:15 -3838.842104* 0.0028 FIRE: 23 14:14:15 -3838.842107* 0.0026 FIRE: 24 14:14:15 -3838.842111* 0.0023 FIRE: 25 14:14:15 -3838.842114* 0.0020 FIRE: 26 14:14:15 -3838.842118* 0.0016 FIRE: 27 14:14:15 -3838.842121* 0.0013 FIRE: 28 14:14:15 -3838.842125* 0.0013 FIRE: 29 14:14:15 -3838.842129* 0.0011 FIRE: 30 14:14:15 -3838.842133* 0.0010 Relaxation Completed. Steps: 30 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.507726 Iterations: 355 Function evaluations: 651 Current VFE: 1.5077256657787075 Energy of Supercell: -3844.8000004122227 Unrelaxed Cell Volume: 9431.84767356489 Current Relaxed Cell Volume: 9430.335517906984 Current Relaxation Volume: 1.5121556579051685 Current Cell: [[ 2.11272214e+01 0.00000000e+00 0.00000000e+00] [ 3.62240005e-07 2.11272214e+01 0.00000000e+00] [-7.66766960e-08 -1.17621535e-07 2.11272211e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:14:32 -3838.842275* 0.0014 FIRE: 1 14:14:32 -3838.842276* 0.0012 FIRE: 2 14:14:32 -3838.842278* 0.0010 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.507723 Iterations: 124 Function evaluations: 295 Current VFE: 1.5077227250903888 Energy of Supercell: -3844.8000004122227 Unrelaxed Cell Volume: 9431.84767356489 Current Relaxed Cell Volume: 9430.33455905332 Current Relaxation Volume: 1.5131145115683466 Current Cell: [[ 2.11272206e+01 0.00000000e+00 0.00000000e+00] [ 3.71864344e-07 2.11272204e+01 0.00000000e+00] [-7.75424662e-08 -1.18166082e-07 2.11272207e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:14:40 -3838.842278* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.507723 Iterations: 106 Function evaluations: 266 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:14:47 -3838.842278* 0.0010 FIRE: 1 14:14:47 -3838.842279* 0.0009 FIRE: 2 14:14:47 -3838.842280* 0.0007 FIRE: 3 14:14:47 -3838.842282* 0.0005 FIRE: 4 14:14:47 -3838.842285* 0.0004 FIRE: 5 14:14:47 -3838.842288* 0.0004 FIRE: 6 14:14:47 -3838.842291* 0.0003 FIRE: 7 14:14:47 -3838.842294* 0.0003 FIRE: 8 14:14:47 -3838.842297* 0.0002 FIRE: 9 14:14:47 -3838.842300* 0.0002 FIRE: 10 14:14:47 -3838.842302* 0.0001 FIRE: 11 14:14:47 -3838.842303* 0.0001 FIRE: 12 14:14:47 -3838.842302* 0.0002 FIRE: 13 14:14:47 -3838.842302* 0.0002 FIRE: 14 14:14:47 -3838.842302* 0.0001 FIRE: 15 14:14:47 -3838.842302* 0.0001 FIRE: 16 14:14:47 -3838.842302* 0.0001 FIRE: 17 14:14:47 -3838.842302* 0.0001 FIRE: 18 14:14:47 -3838.842302* 0.0001 FIRE: 19 14:14:47 -3838.842302* 0.0001 FIRE: 20 14:14:47 -3838.842302* 0.0001 Optimization terminated successfully. Current function value: 1.507698 Iterations: 174 Function evaluations: 425 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.507697912732965 Vacancy Formation Energy (unrelaxed): 1.5107772894143636 Unrelaxed Cell Volume: 9431.84767356489 Relaxed Cell Volume: 9430.33455905332 Relaxation Volume: 1.5131145115683466 Relaxed Cell Vector: [21.12721631386092, 3.834091279427973e-07, 21.12721604001495, -7.938814522928406e-08, -1.1645099296267035e-07, 21.12721578325651] Unrelaxed Cell Vector: [21.128350496292114, 0.0, 21.128350496292114, 0.0, 0.0, 21.128350496292114] Relaxed Cell: [[ 2.11272163e+01 0.00000000e+00 0.00000000e+00] [ 3.83409128e-07 2.11272160e+01 0.00000000e+00] [-7.93881452e-08 -1.16450993e-07 2.11272158e+01]] Unrelaxed Cell: [[21.1283505 0. 0. ] [ 0. 21.1283505 0. ] [ 0. 0. 21.1283505]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.5107772894159552, 1.510777289417092, 1.5107772894143636] Formation Energy By Size: [1.5075328400478156, 1.507646953873973, 1.507697912732965] Relaxation Volume By Size: [1.518706294732965, 1.5164172255172161, 1.5131145115683466] [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: [1.51077729 1.51077729] Fitting Results: (array([ 1.51077729e+00, -1.49081574e-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: [1.50753284 1.50764695] Fitting Results: (array([ 1.50776668, -0.01496575]), 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: [1.51870629 1.51641723] Fitting Results: (array([1.51401558, 0.3002058 ]), 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: [1.51077729 1.51077729] Fitting Results: (array([1.51077729e+00, 8.09463757e-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: [1.50764695 1.50769791] Fitting Results: (array([ 1.50776791, -0.01511966]), 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: [1.51641723 1.51311451] Fitting Results: (array([1.50857782, 0.97992612]), 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: [1.51077729 1.51077729 1.51077729] Fitting Results: (array([1.51077729e+00, 9.46768697e-11]), array([3.18786314e-24]), 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: [1.50753284 1.50764695 1.50769791] Fitting Results: (array([ 1.50776722, -0.01500489]), array([8.21726072e-14]), 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: [1.51870629 1.51641723 1.51311451] Fitting Results: (array([1.51162399, 0.47305727]), array([1.60262768e-06]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.51077729 1.51077729 1.51077729] Fitting Results: (array([ 1.51077729e+00, 4.96730775e-09, -1.69160626e-08]), 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: [1.50753284 1.50764695 1.50769791] Fitting Results: (array([ 1.50776891, -0.01578719, 0.0027159 ]), 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: [1.51870629 1.51641723 1.51311451] Fitting Results: (array([ 1.50418439, 3.92791365, -11.99404763]), 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: [1.51077729 1.51077729 1.51077729] Fitting Results: (array([ 1.51077729e+00, 2.66647781e-09, -3.26988537e-08]), 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: [1.50753284 1.50764695 1.50769791] Fitting Results: (array([ 1.50776862, -0.01541779, 0.00524984]), 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: [1.51870629 1.51641723 1.51311451] Fitting Results: (array([ 1.50546389, 2.29654916, -23.18456829]), 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: [1.51077729 1.51077729 1.51077729] Fitting Results: (array([ 1.51077729e+00, 1.91069524e-09, -8.71874356e-08]), 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: [1.50753284 1.50764695 1.50769791] Fitting Results: (array([ 1.50776843, -0.01529645, 0.01399805]), 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: [1.51870629 1.51641723 1.51311451] Fitting Results: (array([ 1.50628823, 1.76067434, -61.81877418]), 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: [[1.5107772894182838, 1.5107772894106164], [1.5107772894149119], [1.5107772894044198], [1.5107772894062246], [1.5107772894073863]] Formation Energy Fits By Size: [[1.507766679855514, 1.5077679111656466], [1.5077672213992734], [1.5077689059989985], [1.5077686162726223], [1.5077684296120173]] Relaxation Volume Fits By Size: [[1.5140155791269219, 1.5085778165836363], [1.5116239912634586], [1.5041843925420408], [1.5054638941031198], [1.5062882323548834]] [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" 1.5107772894106164 "source-unit" "eV" "source-std-uncert-value" 2.481235742379872e-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" 3.521391749382019 "source-unit" "angstrom" } "host-b" { "source-value" 3.521391749382019 "source-unit" "angstrom" } "host-c" { "source-value" 3.521391749382019 "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" 4.450000000476999 "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" 3.521391749382019 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.521391749382019 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.521391749382019 "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" 1.5077679111656466 "source-unit" "eV" "source-std-uncert-value" 2.4832292973553456e-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" 3.521391749382019 "source-unit" "angstrom" } "host-b" { "source-value" 3.521391749382019 "source-unit" "angstrom" } "host-c" { "source-value" 3.521391749382019 "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" 4.450000000476999 "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" 3.521391749382019 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.521391749382019 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.521391749382019 "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" 1.5085778165836363 "source-unit" "angstrom^3" "source-std-uncert-value" 0.007504982804190967 } "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" 3.521391749382019 "source-unit" "angstrom" } "host-b" { "source-value" 3.521391749382019 "source-unit" "angstrom" } "host-c" { "source-value" 3.521391749382019 "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" ] } } ]