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 LennardJones612_UniversalShifted__MO_959249795837_002 [3.4106510281599998] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[13.64260411 0. 0. ] [ 0. 13.64260411 0. ] [ 0. 0. 13.64260411]] Unrelaxed Cell Vector: [13.642604112639999, 0.0, 13.642604112639999, 0.0, 0.0, 13.642604112639999] Unrelaxed Cell Energy: -4423.72565386 Energy of Unrelaxed Cell With Vacancy: -4423.72565386 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:14:09 -4389.165297 2.2280 FIRE: 1 22:14:09 -4389.251308 1.5260 FIRE: 2 22:14:09 -4389.362503 0.6639 FIRE: 3 22:14:09 -4389.367590 0.5831 FIRE: 4 22:14:09 -4389.374953 0.4997 FIRE: 5 22:14:09 -4389.385206 0.3459 FIRE: 6 22:14:09 -4389.392207 0.1452 FIRE: 7 22:14:09 -4389.392159 0.1334 FIRE: 8 22:14:09 -4389.392300 0.1289 FIRE: 9 22:14:09 -4389.392562 0.1202 FIRE: 10 22:14:09 -4389.392908 0.1075 FIRE: 11 22:14:09 -4389.393289 0.0916 FIRE: 12 22:14:09 -4389.393655 0.0732 FIRE: 13 22:14:09 -4389.393962 0.0537 FIRE: 14 22:14:09 -4389.394182 0.0353 FIRE: 15 22:14:09 -4389.394322 0.0405 FIRE: 16 22:14:09 -4389.394390 0.0529 FIRE: 17 22:14:09 -4389.394435 0.0630 FIRE: 18 22:14:09 -4389.394522 0.0659 FIRE: 19 22:14:09 -4389.394691 0.0597 FIRE: 20 22:14:09 -4389.394922 0.0434 FIRE: 21 22:14:09 -4389.395109 0.0170 FIRE: 22 22:14:09 -4389.395101 0.0168 FIRE: 23 22:14:09 -4389.395105 0.0162 FIRE: 24 22:14:09 -4389.395112 0.0151 FIRE: 25 22:14:09 -4389.395122 0.0135 FIRE: 26 22:14:09 -4389.395133 0.0114 FIRE: 27 22:14:09 -4389.395143 0.0091 FIRE: 28 22:14:09 -4389.395152 0.0075 FIRE: 29 22:14:09 -4389.395158 0.0064 FIRE: 30 22:14:09 -4389.395163 0.0065 FIRE: 31 22:14:09 -4389.395167 0.0068 FIRE: 32 22:14:09 -4389.395170 0.0074 FIRE: 33 22:14:09 -4389.395174 0.0070 FIRE: 34 22:14:09 -4389.395178 0.0052 FIRE: 35 22:14:09 -4389.395180 0.0026 FIRE: 36 22:14:09 -4389.395180 0.0025 FIRE: 37 22:14:09 -4389.395180 0.0024 FIRE: 38 22:14:09 -4389.395180 0.0022 FIRE: 39 22:14:09 -4389.395180 0.0020 FIRE: 40 22:14:09 -4389.395181 0.0018 FIRE: 41 22:14:09 -4389.395181 0.0017 FIRE: 42 22:14:09 -4389.395181 0.0015 FIRE: 43 22:14:09 -4389.395181 0.0013 FIRE: 44 22:14:09 -4389.395182 0.0011 FIRE: 45 22:14:10 -4389.395182 0.0011 FIRE: 46 22:14:10 -4389.395182 0.0011 FIRE: 47 22:14:10 -4389.395182 0.0010 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 17.049902 Iterations: 266 Function evaluations: 512 Current VFE: 17.0499017063 Energy of Supercell: -4423.72565386 Unrelaxed Cell Volume: 2539.17030386 Current Relaxed Cell Volume: 2538.7944396 Current Relaxation Volume: 0.375864256605 Current Cell: [[ 1.36419306e+01 0.00000000e+00 0.00000000e+00] [-5.07763137e-10 1.36419309e+01 0.00000000e+00] [-7.87559834e-08 -4.52622896e-08 1.36419313e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:14:18 -4389.395574 0.0026 FIRE: 1 22:14:18 -4389.395574 0.0014 FIRE: 2 22:14:18 -4389.395574 0.0006 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 17.049901 Iterations: 116 Function evaluations: 281 Current VFE: 17.04990122 Energy of Supercell: -4423.72565386 Unrelaxed Cell Volume: 2539.17030386 Current Relaxed Cell Volume: 2538.79400216 Current Relaxation Volume: 0.376301696122 Current Cell: [[ 1.36419301e+01 0.00000000e+00 0.00000000e+00] [-5.17959853e-10 1.36419299e+01 0.00000000e+00] [-7.71312875e-08 -4.64146831e-08 1.36419304e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:14:22 -4389.395574 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 17.049901 Iterations: 112 Function evaluations: 274 Step Time Energy fmax FIRE: 0 22:14:27 -4389.395574 0.0006 FIRE: 1 22:14:27 -4389.395574 0.0007 FIRE: 2 22:14:27 -4389.395574 0.0003 FIRE: 3 22:14:27 -4389.395574 0.0004 FIRE: 4 22:14:27 -4389.395574 0.0003 FIRE: 5 22:14:27 -4389.395574 0.0002 FIRE: 6 22:14:27 -4389.395574 0.0001 FIRE: 7 22:14:27 -4389.395574 0.0001 FIRE: 8 22:14:27 -4389.395574 0.0001 FIRE: 9 22:14:27 -4389.395574 0.0001 FIRE: 10 22:14:27 -4389.395574 0.0001 FIRE: 11 22:14:27 -4389.395574 0.0001 FIRE: 12 22:14:27 -4389.395574 0.0001 FIRE: 13 22:14:27 -4389.395574 0.0000 FIRE: 14 22:14:27 -4389.395574 0.0000 FIRE: 15 22:14:27 -4389.395574 0.0000 FIRE: 16 22:14:27 -4389.395574 0.0000 FIRE: 17 22:14:27 -4389.395574 0.0000 FIRE: 18 22:14:27 -4389.395574 0.0001 FIRE: 19 22:14:27 -4389.395574 0.0001 Optimization terminated successfully. Current function value: 17.049901 Iterations: 168 Function evaluations: 400 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 17.0499011362 Vacancy Formation Energy (unrelaxed): 17.2801783354 Unrelaxed Cell Volume: 2539.17030386 Relaxed Cell Volume: 2538.79400216 Relaxation Volume: 0.376301696122 Relaxed Cell Vector: [13.64193012563192, -5.304992434084907e-10, 13.641930228691201, -7.642750741651624e-08, -4.691159900166141e-08, 13.641930159715091] Unrelaxed Cell Vector: [13.642604112639999, 0.0, 13.642604112639999, 0.0, 0.0, 13.642604112639999] Relaxed Cell: [[ 1.36419301e+01 0.00000000e+00 0.00000000e+00] [-5.30499243e-10 1.36419302e+01 0.00000000e+00] [-7.64275074e-08 -4.69115990e-08 1.36419302e+01]] Unrelaxed Cell: [[13.64260411 0. 0. ] [ 0. 13.64260411 0. ] [ 0. 0. 13.64260411]] Supercell Size: 5 Unrelaxed Cell: [[17.05325514 0. 0. ] [ 0. 17.05325514 0. ] [ 0. 0. 17.05325514]] Unrelaxed Cell Vector: [17.053255140799997, 0.0, 17.053255140799997, 0.0, 0.0, 17.053255140799997] Unrelaxed Cell Energy: -8640.08916769 Energy of Unrelaxed Cell With Vacancy: -8640.08916769 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:14:35 -8605.528811 2.2280 FIRE: 1 22:14:35 -8605.614930 1.5259 FIRE: 2 22:14:35 -8605.726148 0.6638 FIRE: 3 22:14:35 -8605.731402 0.5830 FIRE: 4 22:14:35 -8605.738724 0.4997 FIRE: 5 22:14:35 -8605.748878 0.3458 FIRE: 6 22:14:35 -8605.755747 0.1451 FIRE: 7 22:14:35 -8605.755687 0.1315 FIRE: 8 22:14:35 -8605.755843 0.1270 FIRE: 9 22:14:35 -8605.756132 0.1183 FIRE: 10 22:14:35 -8605.756512 0.1056 FIRE: 11 22:14:35 -8605.756931 0.0897 FIRE: 12 22:14:35 -8605.757333 0.0715 FIRE: 13 22:14:35 -8605.757671 0.0522 FIRE: 14 22:14:35 -8605.757916 0.0343 FIRE: 15 22:14:35 -8605.758083 0.0407 FIRE: 16 22:14:35 -8605.758186 0.0519 FIRE: 17 22:14:35 -8605.758282 0.0622 FIRE: 18 22:14:35 -8605.758442 0.0655 FIRE: 19 22:14:35 -8605.758705 0.0598 FIRE: 20 22:14:35 -8605.759036 0.0440 FIRE: 21 22:14:35 -8605.759304 0.0180 FIRE: 22 22:14:35 -8605.759342 0.0153 FIRE: 23 22:14:35 -8605.759348 0.0147 FIRE: 24 22:14:35 -8605.759360 0.0134 FIRE: 25 22:14:35 -8605.759375 0.0116 FIRE: 26 22:14:35 -8605.759391 0.0093 FIRE: 27 22:14:35 -8605.759405 0.0073 FIRE: 28 22:14:35 -8605.759417 0.0058 FIRE: 29 22:14:35 -8605.759425 0.0062 FIRE: 30 22:14:35 -8605.759431 0.0064 FIRE: 31 22:14:35 -8605.759436 0.0070 FIRE: 32 22:14:35 -8605.759441 0.0078 FIRE: 33 22:14:35 -8605.759450 0.0076 FIRE: 34 22:14:35 -8605.759462 0.0061 FIRE: 35 22:14:35 -8605.759473 0.0034 FIRE: 36 22:14:35 -8605.759476 0.0045 FIRE: 37 22:14:35 -8605.759477 0.0044 FIRE: 38 22:14:35 -8605.759477 0.0041 FIRE: 39 22:14:35 -8605.759478 0.0038 FIRE: 40 22:14:35 -8605.759478 0.0035 FIRE: 41 22:14:35 -8605.759479 0.0030 FIRE: 42 22:14:35 -8605.759480 0.0025 FIRE: 43 22:14:35 -8605.759480 0.0020 FIRE: 44 22:14:35 -8605.759481 0.0019 FIRE: 45 22:14:35 -8605.759482 0.0019 FIRE: 46 22:14:35 -8605.759482 0.0017 FIRE: 47 22:14:35 -8605.759483 0.0015 FIRE: 48 22:14:35 -8605.759484 0.0010 FIRE: 49 22:14:35 -8605.759484 0.0007 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 17.049304 Iterations: 260 Function evaluations: 506 Current VFE: 17.0493035851 Energy of Supercell: -8640.08916769 Unrelaxed Cell Volume: 4959.31699972 Current Relaxed Cell Volume: 4958.94100062 Current Relaxation Volume: 0.37599909904 Current Cell: [[ 1.70528242e+01 0.00000000e+00 0.00000000e+00] [ 9.24468431e-07 1.70528243e+01 0.00000000e+00] [-2.36953416e-06 1.22955513e-07 1.70528240e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:14:52 -8605.759686 0.0020 FIRE: 1 22:14:52 -8605.759686 0.0011 FIRE: 2 22:14:52 -8605.759687 0.0007 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 17.049302 Iterations: 108 Function evaluations: 280 Current VFE: 17.0493023482 Energy of Supercell: -8640.08916769 Unrelaxed Cell Volume: 4959.31699972 Current Relaxed Cell Volume: 4958.94080361 Current Relaxation Volume: 0.376196114065 Current Cell: [[ 1.70528240e+01 0.00000000e+00 0.00000000e+00] [ 9.37582049e-07 1.70528241e+01 0.00000000e+00] [-2.30852871e-06 1.27684853e-07 1.70528236e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:15:01 -8605.759687 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 17.049302 Iterations: 126 Function evaluations: 288 Step Time Energy fmax FIRE: 0 22:15:11 -8605.759687 0.0007 FIRE: 1 22:15:11 -8605.759687 0.0008 FIRE: 2 22:15:11 -8605.759687 0.0003 FIRE: 3 22:15:11 -8605.759687 0.0004 FIRE: 4 22:15:11 -8605.759687 0.0003 FIRE: 5 22:15:11 -8605.759687 0.0002 FIRE: 6 22:15:11 -8605.759687 0.0001 FIRE: 7 22:15:11 -8605.759687 0.0002 FIRE: 8 22:15:11 -8605.759687 0.0002 FIRE: 9 22:15:11 -8605.759687 0.0002 FIRE: 10 22:15:11 -8605.759687 0.0001 FIRE: 11 22:15:11 -8605.759687 0.0001 FIRE: 12 22:15:11 -8605.759687 0.0001 FIRE: 13 22:15:11 -8605.759687 0.0001 FIRE: 14 22:15:11 -8605.759687 0.0001 FIRE: 15 22:15:11 -8605.759687 0.0001 FIRE: 16 22:15:11 -8605.759687 0.0001 FIRE: 17 22:15:11 -8605.759687 0.0001 FIRE: 18 22:15:11 -8605.759687 0.0001 FIRE: 19 22:15:11 -8605.759687 0.0001 Optimization terminated successfully. Current function value: 17.049302 Iterations: 170 Function evaluations: 405 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 17.0493020779 Vacancy Formation Energy (unrelaxed): 17.2801783354 Unrelaxed Cell Volume: 4959.31699972 Relaxed Cell Volume: 4958.94080361 Relaxation Volume: 0.376196114065 Relaxed Cell Vector: [17.052824026642476, 9.375377055273794e-07, 17.05282412151855, -2.4239257699194305e-06, 1.277025734690384e-07, 17.05282364224137] Unrelaxed Cell Vector: [17.053255140799997, 0.0, 17.053255140799997, 0.0, 0.0, 17.053255140799997] Relaxed Cell: [[ 1.70528240e+01 0.00000000e+00 0.00000000e+00] [ 9.37537706e-07 1.70528241e+01 0.00000000e+00] [-2.42392577e-06 1.27702573e-07 1.70528236e+01]] Unrelaxed Cell: [[17.05325514 0. 0. ] [ 0. 17.05325514 0. ] [ 0. 0. 17.05325514]] Supercell Size: 6 Unrelaxed Cell: [[20.46390617 0. 0. ] [ 0. 20.46390617 0. ] [ 0. 0. 20.46390617]] Unrelaxed Cell Vector: [20.463906168959998, 0.0, 20.463906168959998, 0.0, 0.0, 20.463906168959998] Unrelaxed Cell Energy: -14930.0740818 Energy of Unrelaxed Cell With Vacancy: -14930.0740818 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:15:23 -14895.513725 2.2280 FIRE: 1 22:15:23 -14895.599844 1.5259 FIRE: 2 22:15:23 -14895.711062 0.6638 FIRE: 3 22:15:23 -14895.716323 0.5830 FIRE: 4 22:15:23 -14895.723646 0.4997 FIRE: 5 22:15:23 -14895.733806 0.3458 FIRE: 6 22:15:23 -14895.740684 0.1451 FIRE: 7 22:15:23 -14895.740630 0.1315 FIRE: 8 22:15:23 -14895.740784 0.1270 FIRE: 9 22:15:23 -14895.741070 0.1183 FIRE: 10 22:15:23 -14895.741447 0.1056 FIRE: 11 22:15:23 -14895.741861 0.0897 FIRE: 12 22:15:23 -14895.742257 0.0715 FIRE: 13 22:15:23 -14895.742589 0.0522 FIRE: 14 22:15:23 -14895.742830 0.0342 FIRE: 15 22:15:23 -14895.742993 0.0406 FIRE: 16 22:15:23 -14895.743096 0.0519 FIRE: 17 22:15:23 -14895.743196 0.0623 FIRE: 18 22:15:23 -14895.743361 0.0656 FIRE: 19 22:15:23 -14895.743632 0.0599 FIRE: 20 22:15:23 -14895.743975 0.0441 FIRE: 21 22:15:23 -14895.744264 0.0180 FIRE: 22 22:15:23 -14895.744345 0.0149 FIRE: 23 22:15:23 -14895.744352 0.0143 FIRE: 24 22:15:23 -14895.744366 0.0131 FIRE: 25 22:15:23 -14895.744384 0.0113 FIRE: 26 22:15:23 -14895.744403 0.0098 FIRE: 27 22:15:23 -14895.744422 0.0083 FIRE: 28 22:15:23 -14895.744438 0.0066 FIRE: 29 22:15:23 -14895.744452 0.0071 FIRE: 30 22:15:23 -14895.744463 0.0074 FIRE: 31 22:15:23 -14895.744475 0.0075 FIRE: 32 22:15:23 -14895.744490 0.0073 FIRE: 33 22:15:23 -14895.744508 0.0069 FIRE: 34 22:15:23 -14895.744530 0.0057 FIRE: 35 22:15:23 -14895.744549 0.0046 FIRE: 36 22:15:23 -14895.744561 0.0055 FIRE: 37 22:15:23 -14895.744566 0.0078 FIRE: 38 22:15:23 -14895.744573 0.0080 FIRE: 39 22:15:23 -14895.744583 0.0054 FIRE: 40 22:15:24 -14895.744586 0.0037 FIRE: 41 22:15:24 -14895.744586 0.0035 FIRE: 42 22:15:24 -14895.744588 0.0031 FIRE: 43 22:15:24 -14895.744589 0.0026 FIRE: 44 22:15:24 -14895.744590 0.0020 FIRE: 45 22:15:24 -14895.744592 0.0019 FIRE: 46 22:15:24 -14895.744593 0.0022 FIRE: 47 22:15:24 -14895.744594 0.0023 FIRE: 48 22:15:24 -14895.744595 0.0021 FIRE: 49 22:15:24 -14895.744596 0.0016 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: 304 Function evaluations: 571 Current VFE: 17.0491896948 Energy of Supercell: -14930.0740818 Unrelaxed Cell Volume: 8569.69977552 Current Relaxed Cell Volume: 8569.32335365 Current Relaxation Volume: 0.376421866136 Current Cell: [[ 2.04636059e+01 0.00000000e+00 0.00000000e+00] [ 5.04158575e-07 2.04636060e+01 0.00000000e+00] [-6.96660792e-07 -4.92166631e-07 2.04636078e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:16:08 -14895.744714 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 17.049190 Iterations: 99 Function evaluations: 258 Step Time Energy fmax FIRE: 0 22:16:28 -14895.744714 0.0006 FIRE: 1 22:16:28 -14895.744714 0.0006 FIRE: 2 22:16:28 -14895.744714 0.0003 FIRE: 3 22:16:28 -14895.744714 0.0002 FIRE: 4 22:16:28 -14895.744714 0.0001 FIRE: 5 22:16:28 -14895.744714 0.0002 FIRE: 6 22:16:28 -14895.744714 0.0001 FIRE: 7 22:16:28 -14895.744714 0.0001 FIRE: 8 22:16:28 -14895.744714 0.0001 FIRE: 9 22:16:28 -14895.744714 0.0001 FIRE: 10 22:16:28 -14895.744714 0.0001 FIRE: 11 22:16:28 -14895.744714 0.0001 FIRE: 12 22:16:28 -14895.744714 0.0001 FIRE: 13 22:16:28 -14895.744714 0.0001 FIRE: 14 22:16:28 -14895.744714 0.0000 FIRE: 15 22:16:28 -14895.744714 0.0000 FIRE: 16 22:16:28 -14895.744714 0.0000 FIRE: 17 22:16:28 -14895.744714 0.0000 FIRE: 18 22:16:28 -14895.744714 0.0000 FIRE: 19 22:16:28 -14895.744714 0.0000 Optimization terminated successfully. Current function value: 17.049189 Iterations: 178 Function evaluations: 413 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 17.0491891928 Vacancy Formation Energy (unrelaxed): 17.2801783354 Unrelaxed Cell Volume: 8569.69977552 Relaxed Cell Volume: 8569.32335365 Relaxation Volume: 0.376421866136 Relaxed Cell Vector: [20.46360664290704, 5.140879778090562e-07, 20.463606067284168, -7.102470881375428e-07, -5.007320513768602e-07, 20.463607082422577] Unrelaxed Cell Vector: [20.463906168959998, 0.0, 20.463906168959998, 0.0, 0.0, 20.463906168959998] Relaxed Cell: [[ 2.04636066e+01 0.00000000e+00 0.00000000e+00] [ 5.14087978e-07 2.04636061e+01 0.00000000e+00] [-7.10247088e-07 -5.00732051e-07 2.04636071e+01]] Unrelaxed Cell: [[20.46390617 0. 0. ] [ 0. 20.46390617 0. ] [ 0. 0. 20.46390617]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [17.280178335361597, 17.280178335448, 17.280178335437085] Formation Energy By Size: [17.049901136192602, 17.04930207786856, 17.049189192792255] Relaxation Volume By Size: [0.37630169612202735, 0.37619611406535114, 0.37642186613629747] [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, -1.13315170e-08]), 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: [17.04990114 17.04930208] Fitting Results: (array([17.04867356, 0.07856503]), 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: [0.3763017 0.37619611] Fitting Results: (array([0.37608534, 0.01384683]), 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, 3.23785501e-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: [17.04930208 17.04918919] Fitting Results: (array([17.04903413, 0.03349337]), 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: [0.37619611 0.37642187] Fitting Results: (array([ 0.37673197, -0.06698138]), 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, -7.62617792e-09]), array([7.36293961e-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: [17.04990114 17.04930208 17.04918919] Fitting Results: (array([17.04883214, 0.0671034 ]), array([7.04659131e-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: [0.3763017 0.37619611 0.37642187] Fitting Results: (array([ 0.37636973, -0.00670762]), array([2.26619911e-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, 6.64262494e-08, -2.57084012e-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: [17.04990114 17.04930208 17.04918919] Fitting Results: (array([17.04932545, -0.16198507, 0.79531467]), 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: [0.3763017 0.37619611 0.37642187] Fitting Results: (array([ 0.3772544 , -0.41753815, 1.42625928]), 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, 3.14590940e-08, -4.96944986e-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: [17.04990114 17.04930208 17.04918919] Fitting Results: (array([17.04924061, -0.05381073, 1.53734817]), 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: [0.3763017 0.37619611 0.37642187] Fitting Results: (array([ 0.37710225, -0.2235462 , 2.75696801]), 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, 1.99729922e-08, -1.32504214e-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: [17.04990114 17.04930208 17.04918919] Fitting Results: (array([17.04918595, -0.01827735, 4.09914812]), 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: [0.3763017 0.37619611 0.37642187] Fitting Results: (array([ 0.37700423, -0.15982322, 7.35111307]), 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: [list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])] Unrelaxed Formation Energy Fits By Size: [list([17.280178335538643, 17.280178335422097]) list([17.28017833548738]) list([17.280178335327932]) list([17.280178335355355]) list([17.280178335373012])] Formation Energy Fits By Size: [list([17.04867355765972, 17.04903413087426]) list([17.048832141731186]) list([17.049325454928383]) list([17.04924061231394]) list([17.049185951175104])] Relaxation Volume Fits By Size: [list([0.37608533944851036, 0.3767319651348503]) list([0.37636973254794126]) list([0.37725440443109814]) list([0.3771022538786386]) list([0.37700422858172994])] [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" 17.280178335422097 "source-unit" "eV" "source-std-uncert-value" 5.020519981458226e-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" 3.4106510281599998 "source-unit" "angstrom" } "host-b" { "source-value" 3.4106510281599998 "source-unit" "angstrom" } "host-c" { "source-value" 3.4106510281599998 "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" 17.280178335391035 "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" 3.4106510281599998 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.4106510281599998 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.4106510281599998 "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" 17.04903413087426 "source-unit" "eV" "source-std-uncert-value" 0.00029132448672532354 } "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" 3.4106510281599998 "source-unit" "angstrom" } "host-b" { "source-value" 3.4106510281599998 "source-unit" "angstrom" } "host-c" { "source-value" 3.4106510281599998 "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" 17.280178335391035 "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" 3.4106510281599998 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.4106510281599998 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.4106510281599998 "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" 0.3767319651348503 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0005273084660061199 } "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" 3.4106510281599998 "source-unit" "angstrom" } "host-b" { "source-value" 3.4106510281599998 "source-unit" "angstrom" } "host-c" { "source-value" 3.4106510281599998 "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" ] } } ]