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 LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 [3.410651050508022] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[13.6426042 0. 0. ] [ 0. 13.6426042 0. ] [ 0. 0. 13.6426042]] Unrelaxed Cell Vector: [13.642604202032087, 0.0, 13.642604202032087, 0.0, 0.0, 13.642604202032087] Unrelaxed Cell Energy: -4423.725653857734 Energy of Unrelaxed Cell With Vacancy: -4423.725653857734 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:06 -4389.165297* 2.2280 FIRE: 1 14:13:06 -4389.251308* 1.5260 FIRE: 2 14:13:06 -4389.362503* 0.6639 FIRE: 3 14:13:06 -4389.367590* 0.5831 FIRE: 4 14:13:06 -4389.374953* 0.4997 FIRE: 5 14:13:06 -4389.385206* 0.3459 FIRE: 6 14:13:06 -4389.392207* 0.1452 FIRE: 7 14:13:06 -4389.392159* 0.1334 FIRE: 8 14:13:06 -4389.392300* 0.1289 FIRE: 9 14:13:06 -4389.392562* 0.1202 FIRE: 10 14:13:06 -4389.392908* 0.1075 FIRE: 11 14:13:06 -4389.393289* 0.0916 FIRE: 12 14:13:06 -4389.393655* 0.0732 FIRE: 13 14:13:06 -4389.393962* 0.0537 FIRE: 14 14:13:06 -4389.394182* 0.0353 FIRE: 15 14:13:06 -4389.394322* 0.0405 FIRE: 16 14:13:06 -4389.394390* 0.0529 FIRE: 17 14:13:06 -4389.394435* 0.0630 FIRE: 18 14:13:06 -4389.394522* 0.0659 FIRE: 19 14:13:07 -4389.394691* 0.0597 FIRE: 20 14:13:07 -4389.394922* 0.0434 FIRE: 21 14:13:07 -4389.395108* 0.0170 FIRE: 22 14:13:07 -4389.395100* 0.0168 FIRE: 23 14:13:07 -4389.395104* 0.0162 FIRE: 24 14:13:07 -4389.395112* 0.0151 FIRE: 25 14:13:07 -4389.395122* 0.0135 FIRE: 26 14:13:07 -4389.395133* 0.0114 FIRE: 27 14:13:07 -4389.395143* 0.0091 FIRE: 28 14:13:07 -4389.395151* 0.0075 FIRE: 29 14:13:07 -4389.395158* 0.0064 FIRE: 30 14:13:07 -4389.395163* 0.0065 FIRE: 31 14:13:07 -4389.395167* 0.0068 FIRE: 32 14:13:07 -4389.395170* 0.0074 FIRE: 33 14:13:07 -4389.395174* 0.0070 FIRE: 34 14:13:07 -4389.395178* 0.0052 FIRE: 35 14:13:07 -4389.395180* 0.0026 FIRE: 36 14:13:07 -4389.395180* 0.0025 FIRE: 37 14:13:07 -4389.395180* 0.0024 FIRE: 38 14:13:07 -4389.395180* 0.0022 FIRE: 39 14:13:07 -4389.395180* 0.0020 FIRE: 40 14:13:07 -4389.395181* 0.0018 FIRE: 41 14:13:07 -4389.395181* 0.0017 FIRE: 42 14:13:07 -4389.395181* 0.0015 FIRE: 43 14:13:07 -4389.395181* 0.0013 FIRE: 44 14:13:07 -4389.395182* 0.0011 FIRE: 45 14:13:07 -4389.395182* 0.0011 FIRE: 46 14:13:07 -4389.395182* 0.0011 FIRE: 47 14:13:07 -4389.395182* 0.0010 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 17.049902 Iterations: 282 Function evaluations: 535 Current VFE: 17.04990170217752 Energy of Supercell: -4423.725653857734 Unrelaxed Cell Volume: 2539.1703537708754 Current Relaxed Cell Volume: 2538.794448901222 Current Relaxation Volume: 0.3759048696533682 Current Cell: [[ 1.36419308e+01 0.00000000e+00 0.00000000e+00] [-2.84986195e-07 1.36419309e+01 0.00000000e+00] [ 3.24404244e-08 -4.63200351e-07 1.36419311e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:43 -4389.395574* 0.0026 FIRE: 1 14:13:43 -4389.395574* 0.0014 FIRE: 2 14:13:43 -4389.395574* 0.0006 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 17.049901 Iterations: 122 Function evaluations: 290 Current VFE: 17.04990121586252 Energy of Supercell: -4423.725653857734 Unrelaxed Cell Volume: 2539.1703537708754 Current Relaxed Cell Volume: 2538.793974940445 Current Relaxation Volume: 0.37637883043043985 Current Cell: [[ 1.36419298e+01 0.00000000e+00 0.00000000e+00] [-2.93434140e-07 1.36419301e+01 0.00000000e+00] [ 3.15956229e-08 -4.71742951e-07 1.36419304e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:14:02 -4389.395574* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 17.049901 Iterations: 105 Function evaluations: 257 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:14:18 -4389.395574* 0.0006 FIRE: 1 14:14:18 -4389.395574* 0.0007 FIRE: 2 14:14:18 -4389.395574* 0.0003 FIRE: 3 14:14:18 -4389.395574* 0.0004 FIRE: 4 14:14:18 -4389.395574* 0.0003 FIRE: 5 14:14:18 -4389.395574* 0.0002 FIRE: 6 14:14:18 -4389.395574* 0.0001 FIRE: 7 14:14:19 -4389.395574* 0.0001 FIRE: 8 14:14:19 -4389.395574* 0.0001 FIRE: 9 14:14:19 -4389.395574* 0.0001 FIRE: 10 14:14:19 -4389.395574* 0.0001 FIRE: 11 14:14:19 -4389.395574* 0.0001 FIRE: 12 14:14:19 -4389.395574* 0.0001 FIRE: 13 14:14:19 -4389.395574* 0.0000 FIRE: 14 14:14:19 -4389.395574* 0.0000 FIRE: 15 14:14:19 -4389.395574* 0.0000 FIRE: 16 14:14:19 -4389.395574* 0.0000 FIRE: 17 14:14:19 -4389.395574* 0.0000 FIRE: 18 14:14:19 -4389.395574* 0.0001 FIRE: 19 14:14:19 -4389.395574* 0.0001 FIRE: 20 14:14:19 -4389.395574* 0.0000 Optimization terminated successfully. Current function value: 17.049901 Iterations: 185 Function evaluations: 423 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 17.04990113199983 Vacancy Formation Energy (unrelaxed): 17.280178335452547 Unrelaxed Cell Volume: 2539.1703537708754 Relaxed Cell Volume: 2538.793974940445 Relaxation Volume: 0.37637883043043985 Relaxed Cell Vector: [13.64193012570547, -3.0416176131316494e-07, 13.641930004753242, 3.197125902766709e-08, -4.751053629053937e-07, 13.641930234440856] Unrelaxed Cell Vector: [13.642604202032087, 0.0, 13.642604202032087, 0.0, 0.0, 13.642604202032087] Relaxed Cell: [[ 1.36419301e+01 0.00000000e+00 0.00000000e+00] [-3.04161761e-07 1.36419300e+01 0.00000000e+00] [ 3.19712590e-08 -4.75105363e-07 1.36419302e+01]] Unrelaxed Cell: [[13.6426042 0. 0. ] [ 0. 13.6426042 0. ] [ 0. 0. 13.6426042]] Supercell Size: 5 Unrelaxed Cell: [[17.05325525 0. 0. ] [ 0. 17.05325525 0. ] [ 0. 0. 17.05325525]] Unrelaxed Cell Vector: [17.053255252540108, 0.0, 17.053255252540108, 0.0, 0.0, 17.053255252540108] Unrelaxed Cell Energy: -8640.089167694601 Energy of Unrelaxed Cell With Vacancy: -8640.089167694601 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:14:45 -8605.528811* 2.2280 FIRE: 1 14:14:45 -8605.614930* 1.5259 FIRE: 2 14:14:45 -8605.726148* 0.6638 FIRE: 3 14:14:45 -8605.731402* 0.5830 FIRE: 4 14:14:45 -8605.738724* 0.4997 FIRE: 5 14:14:45 -8605.748878* 0.3458 FIRE: 6 14:14:45 -8605.755746* 0.1451 FIRE: 7 14:14:45 -8605.755687* 0.1315 FIRE: 8 14:14:45 -8605.755843* 0.1270 FIRE: 9 14:14:45 -8605.756132* 0.1183 FIRE: 10 14:14:45 -8605.756512* 0.1056 FIRE: 11 14:14:45 -8605.756931* 0.0897 FIRE: 12 14:14:45 -8605.757333* 0.0715 FIRE: 13 14:14:46 -8605.757671* 0.0522 FIRE: 14 14:14:46 -8605.757916* 0.0343 FIRE: 15 14:14:46 -8605.758083* 0.0407 FIRE: 16 14:14:46 -8605.758186* 0.0519 FIRE: 17 14:14:46 -8605.758282* 0.0622 FIRE: 18 14:14:46 -8605.758442* 0.0655 FIRE: 19 14:14:46 -8605.758705* 0.0598 FIRE: 20 14:14:46 -8605.759036* 0.0440 FIRE: 21 14:14:46 -8605.759304* 0.0180 FIRE: 22 14:14:46 -8605.759342* 0.0153 FIRE: 23 14:14:46 -8605.759348* 0.0147 FIRE: 24 14:14:46 -8605.759359* 0.0134 FIRE: 25 14:14:46 -8605.759374* 0.0116 FIRE: 26 14:14:46 -8605.759391* 0.0093 FIRE: 27 14:14:46 -8605.759405* 0.0073 FIRE: 28 14:14:46 -8605.759417* 0.0058 FIRE: 29 14:14:46 -8605.759425* 0.0062 FIRE: 30 14:14:46 -8605.759431* 0.0064 FIRE: 31 14:14:46 -8605.759435* 0.0070 FIRE: 32 14:14:46 -8605.759441* 0.0078 FIRE: 33 14:14:46 -8605.759450* 0.0076 FIRE: 34 14:14:46 -8605.759462* 0.0061 FIRE: 35 14:14:46 -8605.759472* 0.0034 FIRE: 36 14:14:46 -8605.759476* 0.0045 FIRE: 37 14:14:46 -8605.759477* 0.0044 FIRE: 38 14:14:46 -8605.759477* 0.0041 FIRE: 39 14:14:46 -8605.759477* 0.0038 FIRE: 40 14:14:47 -8605.759478* 0.0035 FIRE: 41 14:14:47 -8605.759479* 0.0030 FIRE: 42 14:14:47 -8605.759479* 0.0025 FIRE: 43 14:14:47 -8605.759480* 0.0020 FIRE: 44 14:14:47 -8605.759481* 0.0019 FIRE: 45 14:14:47 -8605.759482* 0.0019 FIRE: 46 14:14:47 -8605.759482* 0.0017 FIRE: 47 14:14:47 -8605.759483* 0.0015 FIRE: 48 14:14:47 -8605.759484* 0.0010 FIRE: 49 14:14:47 -8605.759484* 0.0007 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 17.049304 Iterations: 268 Function evaluations: 507 Current VFE: 17.04930358655838 Energy of Supercell: -8640.089167694601 Unrelaxed Cell Volume: 4959.317097208745 Current Relaxed Cell Volume: 4958.941267670764 Current Relaxation Volume: 0.3758295379802803 Current Cell: [[ 1.70528245e+01 0.00000000e+00 0.00000000e+00] [-1.12315980e-06 1.70528241e+01 0.00000000e+00] [-2.31345260e-07 -4.83061533e-07 1.70528249e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:15:37 -8605.759686* 0.0019 FIRE: 1 14:15:37 -8605.759686* 0.0011 FIRE: 2 14:15:37 -8605.759687* 0.0007 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 17.049302 Iterations: 124 Function evaluations: 291 Current VFE: 17.0493023496183 Energy of Supercell: -8640.089167694601 Unrelaxed Cell Volume: 4959.317097208745 Current Relaxed Cell Volume: 4958.9407286865535 Current Relaxation Volume: 0.3763685221911146 Current Cell: [[ 1.70528241e+01 0.00000000e+00 0.00000000e+00] [-1.10470319e-06 1.70528238e+01 0.00000000e+00] [-2.37289150e-07 -4.92629481e-07 1.70528237e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:16:06 -8605.759687* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 17.049302 Iterations: 103 Function evaluations: 256 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:16:31 -8605.759687* 0.0007 FIRE: 1 14:16:31 -8605.759687* 0.0008 FIRE: 2 14:16:31 -8605.759687* 0.0003 FIRE: 3 14:16:31 -8605.759687* 0.0004 FIRE: 4 14:16:31 -8605.759687* 0.0003 FIRE: 5 14:16:31 -8605.759687* 0.0002 FIRE: 6 14:16:31 -8605.759687* 0.0001 FIRE: 7 14:16:31 -8605.759687* 0.0002 FIRE: 8 14:16:31 -8605.759687* 0.0002 FIRE: 9 14:16:31 -8605.759687* 0.0002 FIRE: 10 14:16:31 -8605.759687* 0.0001 FIRE: 11 14:16:31 -8605.759687* 0.0001 FIRE: 12 14:16:31 -8605.759687* 0.0001 FIRE: 13 14:16:31 -8605.759687* 0.0001 FIRE: 14 14:16:31 -8605.759687* 0.0001 FIRE: 15 14:16:31 -8605.759687* 0.0001 FIRE: 16 14:16:31 -8605.759687* 0.0001 FIRE: 17 14:16:31 -8605.759687* 0.0001 FIRE: 18 14:16:31 -8605.759687* 0.0001 FIRE: 19 14:16:31 -8605.759687* 0.0001 FIRE: 20 14:16:31 -8605.759687* 0.0001 Optimization terminated successfully. Current function value: 17.049302 Iterations: 168 Function evaluations: 410 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 17.04930207923826 Vacancy Formation Energy (unrelaxed): 17.280178335460732 Unrelaxed Cell Volume: 4959.317097208745 Relaxed Cell Volume: 4958.9407286865535 Relaxation Volume: 0.3763685221911146 Relaxed Cell Vector: [17.052824063936384, -1.104698694155685e-06, 17.052823750388868, -2.3729444308887684e-07, -4.926316776751536e-07, 17.05282371879452] Unrelaxed Cell Vector: [17.053255252540108, 0.0, 17.053255252540108, 0.0, 0.0, 17.053255252540108] Relaxed Cell: [[ 1.70528241e+01 0.00000000e+00 0.00000000e+00] [-1.10469869e-06 1.70528238e+01 0.00000000e+00] [-2.37294443e-07 -4.92631678e-07 1.70528237e+01]] Unrelaxed Cell: [[17.05325525 0. 0. ] [ 0. 17.05325525 0. ] [ 0. 0. 17.05325525]] Supercell Size: 6 Unrelaxed Cell: [[20.4639063 0. 0. ] [ 0. 20.4639063 0. ] [ 0. 0. 20.4639063]] Unrelaxed Cell Vector: [20.46390630304813, 0.0, 20.46390630304813, 0.0, 0.0, 20.46390630304813] Unrelaxed Cell Energy: -14930.074081785324 Energy of Unrelaxed Cell With Vacancy: -14930.074081785324 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:17:12 -14895.513725* 2.2280 FIRE: 1 14:17:12 -14895.599844* 1.5259 FIRE: 2 14:17:12 -14895.711062* 0.6638 FIRE: 3 14:17:12 -14895.716323* 0.5830 FIRE: 4 14:17:13 -14895.723646* 0.4997 FIRE: 5 14:17:13 -14895.733806* 0.3458 FIRE: 6 14:17:13 -14895.740684* 0.1451 FIRE: 7 14:17:13 -14895.740630* 0.1315 FIRE: 8 14:17:13 -14895.740784* 0.1270 FIRE: 9 14:17:13 -14895.741070* 0.1183 FIRE: 10 14:17:13 -14895.741447* 0.1056 FIRE: 11 14:17:13 -14895.741860* 0.0897 FIRE: 12 14:17:13 -14895.742257* 0.0715 FIRE: 13 14:17:13 -14895.742589* 0.0522 FIRE: 14 14:17:13 -14895.742830* 0.0342 FIRE: 15 14:17:13 -14895.742993* 0.0406 FIRE: 16 14:17:13 -14895.743096* 0.0519 FIRE: 17 14:17:13 -14895.743196* 0.0623 FIRE: 18 14:17:13 -14895.743361* 0.0656 FIRE: 19 14:17:13 -14895.743632* 0.0599 FIRE: 20 14:17:13 -14895.743975* 0.0441 FIRE: 21 14:17:13 -14895.744264* 0.0180 FIRE: 22 14:17:13 -14895.744345* 0.0149 FIRE: 23 14:17:13 -14895.744352* 0.0143 FIRE: 24 14:17:13 -14895.744366* 0.0131 FIRE: 25 14:17:14 -14895.744384* 0.0113 FIRE: 26 14:17:14 -14895.744403* 0.0098 FIRE: 27 14:17:14 -14895.744422* 0.0083 FIRE: 28 14:17:14 -14895.744438* 0.0066 FIRE: 29 14:17:14 -14895.744451* 0.0071 FIRE: 30 14:17:14 -14895.744463* 0.0074 FIRE: 31 14:17:14 -14895.744475* 0.0075 FIRE: 32 14:17:14 -14895.744489* 0.0073 FIRE: 33 14:17:14 -14895.744508* 0.0069 FIRE: 34 14:17:14 -14895.744529* 0.0057 FIRE: 35 14:17:14 -14895.744549* 0.0046 FIRE: 36 14:17:14 -14895.744561* 0.0055 FIRE: 37 14:17:14 -14895.744566* 0.0078 FIRE: 38 14:17:14 -14895.744573* 0.0080 FIRE: 39 14:17:14 -14895.744583* 0.0054 FIRE: 40 14:17:14 -14895.744586* 0.0037 FIRE: 41 14:17:14 -14895.744586* 0.0035 FIRE: 42 14:17:14 -14895.744587* 0.0031 FIRE: 43 14:17:14 -14895.744589* 0.0026 FIRE: 44 14:17:14 -14895.744590* 0.0020 FIRE: 45 14:17:15 -14895.744592* 0.0019 FIRE: 46 14:17:15 -14895.744593* 0.0022 FIRE: 47 14:17:15 -14895.744594* 0.0023 FIRE: 48 14:17:15 -14895.744595* 0.0021 FIRE: 49 14:17:15 -14895.744596* 0.0016 FIRE: 50 14:17:15 -14895.744597* 0.0006 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 17.049190 Iterations: 250 Function evaluations: 491 Current VFE: 17.04918969427672 Energy of Supercell: -14930.074081785324 Unrelaxed Cell Volume: 8569.699943976702 Current Relaxed Cell Volume: 8569.323267602127 Current Relaxation Volume: 0.37667637457525416 Current Cell: [[ 2.04636059e+01 0.00000000e+00 0.00000000e+00] [ 8.20673065e-07 2.04636070e+01 0.00000000e+00] [ 7.72044707e-08 -7.89116618e-07 2.04636065e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:18:37 -14895.744714* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 17.049190 Iterations: 97 Function evaluations: 246 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:19:17 -14895.744714* 0.0006 FIRE: 1 14:19:17 -14895.744714* 0.0006 FIRE: 2 14:19:18 -14895.744714* 0.0003 FIRE: 3 14:19:18 -14895.744714* 0.0002 FIRE: 4 14:19:18 -14895.744714* 0.0001 FIRE: 5 14:19:18 -14895.744714* 0.0002 FIRE: 6 14:19:18 -14895.744714* 0.0001 FIRE: 7 14:19:18 -14895.744714* 0.0001 FIRE: 8 14:19:18 -14895.744714* 0.0001 FIRE: 9 14:19:18 -14895.744714* 0.0001 FIRE: 10 14:19:18 -14895.744714* 0.0001 FIRE: 11 14:19:18 -14895.744714* 0.0001 FIRE: 12 14:19:18 -14895.744714* 0.0001 FIRE: 13 14:19:18 -14895.744714* 0.0001 FIRE: 14 14:19:18 -14895.744714* 0.0000 FIRE: 15 14:19:18 -14895.744714* 0.0000 FIRE: 16 14:19:18 -14895.744714* 0.0000 FIRE: 17 14:19:18 -14895.744714* 0.0000 FIRE: 18 14:19:18 -14895.744714* 0.0000 FIRE: 19 14:19:18 -14895.744714* 0.0000 FIRE: 20 14:19:18 -14895.744714* 0.0000 Optimization terminated successfully. Current function value: 17.049189 Iterations: 172 Function evaluations: 419 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 17.049189191888217 Vacancy Formation Energy (unrelaxed): 17.280178335420715 Unrelaxed Cell Volume: 8569.699943976702 Relaxed Cell Volume: 8569.323267602127 Relaxation Volume: 0.37667637457525416 Relaxed Cell Vector: [20.463607091960775, 8.373606528483127e-07, 20.463606878723642, 7.7465571182553e-08, -8.071024107047253e-07, 20.46360636592071] Unrelaxed Cell Vector: [20.46390630304813, 0.0, 20.46390630304813, 0.0, 0.0, 20.46390630304813] Relaxed Cell: [[ 2.04636071e+01 0.00000000e+00 0.00000000e+00] [ 8.37360653e-07 2.04636069e+01 0.00000000e+00] [ 7.74655712e-08 -8.07102411e-07 2.04636064e+01]] Unrelaxed Cell: [[20.4639063 0. 0. ] [ 0. 20.4639063 0. ] [ 0. 0. 20.4639063]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [17.280178335452547, 17.280178335460732, 17.280178335420715] Formation Energy By Size: [17.04990113199983, 17.04930207923826, 17.049189191888217] Relaxation Volume By Size: [0.37637883043043985, 0.3763685221911146, 0.37667637457525416] [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: [17.28017834 17.28017834] Fitting Results: (array([ 1.72801783e+01, -1.07404626e-09]), 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: [17.04990113 17.04930208] Fitting Results: (array([17.04867356, 0.0785643 ]), 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: [0.37637883 0.37636852] Fitting Results: (array([0.37635771, 0.0013519 ]), 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: [17.28017834 17.28017834] Fitting Results: (array([1.72801783e+01, 1.18736258e-08]), 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: [17.04930208 17.04918919] Fitting Results: (array([17.04903413, 0.03349405]), 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: [0.37636852 0.37667637] Fitting Results: (array([ 0.37709925, -0.09134082]), 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: [17.28017834 17.28017834 17.28017834] Fitting Results: (array([1.72801783e+01, 2.21861555e-09]), array([5.81469458e-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: [17.04990113 17.04930208 17.04918919] Fitting Results: (array([17.04883214, 0.06710303]), array([7.04615227e-09]), 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: [0.37637883 0.37636852 0.37667637] Fitting Results: (array([ 0.37668385, -0.02221967]), array([2.9803232e-08]), 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: [17.28017834 17.28017834 17.28017834] Fitting Results: (array([ 1.72801783e+01, 6.80263793e-08, -2.28461437e-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: [17.04990113 17.04930208 17.04918919] Fitting Results: (array([17.04932544, -0.1619783 , 0.79528989]), 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: [0.37637883 0.37636852 0.37667637] Fitting Results: (array([ 0.37769838, -0.49335466, 1.63561518]), 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: [17.28017834 17.28017834 17.28017834] Fitting Results: (array([ 1.72801783e+01, 3.69523094e-08, -4.41617371e-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: [17.04990113 17.04930208 17.04918919] Fitting Results: (array([17.0492406 , -0.05380734, 1.53730028]), 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: [0.37637883 0.37636852 0.37667637] Fitting Results: (array([ 0.37752389, -0.27088726, 3.16165426]), 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: [17.28017834 17.28017834 17.28017834] Fitting Results: (array([ 1.72801783e+01, 2.67450184e-08, -1.17751792e-06]), 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: [17.04990113 17.04930208 17.04918919] Fitting Results: (array([17.04918594, -0.01827506, 4.09902042]), 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: [0.37637883 0.37636852 0.37667637] Fitting Results: (array([ 0.37741148, -0.1978106 , 8.43015873]), 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: [[17.280178335469312, 17.280178335365747], [17.280178335423766], [17.280178335282066], [17.28017833530644], [17.28017833532213]] Formation Energy Fits By Size: [[17.048673564865453, 17.04903412684695], [17.048832143996506], [17.04932544182538], [17.049240601854066], [17.049185942418102]] Relaxation Volume Fits By Size: [[0.37635770698919946, 0.377099248729292], [0.3766838452145706], [0.3776983751683071], [0.3775238909376146], [0.37741147683038334]] [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" 17.280178335365747 "source-unit" "eV" "source-std-uncert-value" 5.023885093238877e-07 } "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" 3.410651050508022 "source-unit" "angstrom" } "host-b" { "source-value" 3.410651050508022 "source-unit" "angstrom" } "host-c" { "source-value" 3.410651050508022 "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" 17.28017833539116 "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" 3.410651050508022 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.410651050508022 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.410651050508022 "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" 17.04903412684695 "source-unit" "eV" "source-std-uncert-value" 0.0002913154116276312 } "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" 3.410651050508022 "source-unit" "angstrom" } "host-b" { "source-value" 3.410651050508022 "source-unit" "angstrom" } "host-c" { "source-value" 3.410651050508022 "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" 17.28017833539116 "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" 3.410651050508022 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.410651050508022 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.410651050508022 "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" 0.377099248729292 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0007123516257632235 } "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" 3.410651050508022 "source-unit" "angstrom" } "host-b" { "source-value" 3.410651050508022 "source-unit" "angstrom" } "host-c" { "source-value" 3.410651050508022 "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" ] } } ]