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: Fe bcc Tersoff_LAMMPS_ByggmastarNagelAlbe_2019_FeO__MO_608695023236_000 [2.8886456787586208] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.44322839 0. 0. ] [ 0. 14.44322839 0. ] [ 0. 0. 14.44322839]] Unrelaxed Cell Vector: [14.443228393793104, 0.0, 14.443228393793104, 0.0, 0.0, 14.443228393793104] Unrelaxed Cell Energy: -1044.6645491821937 Energy of Unrelaxed Cell With Vacancy: -1044.6645491821937 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:06:43 -1038.733055* 0.3406 FIRE: 1 16:06:43 -1038.748838* 0.3153 FIRE: 2 16:06:43 -1038.776475* 0.2857 FIRE: 3 16:06:43 -1038.809625* 0.2438 FIRE: 4 16:06:43 -1038.841926* 0.1920 FIRE: 5 16:06:43 -1038.869057* 0.1334 FIRE: 6 16:06:43 -1038.889290* 0.0918 FIRE: 7 16:06:43 -1038.902275* 0.0744 FIRE: 8 16:06:43 -1038.908047* 0.0641 FIRE: 9 16:06:43 -1038.908453* 0.0622 FIRE: 10 16:06:43 -1038.909227* 0.0583 FIRE: 11 16:06:43 -1038.910296* 0.0527 FIRE: 12 16:06:43 -1038.911561* 0.0456 FIRE: 13 16:06:43 -1038.912910* 0.0372 FIRE: 14 16:06:43 -1038.914228* 0.0291 FIRE: 15 16:06:43 -1038.915413* 0.0241 FIRE: 16 16:06:43 -1038.916475* 0.0182 FIRE: 17 16:06:43 -1038.917281* 0.0130 FIRE: 18 16:06:43 -1038.917732* 0.0146 FIRE: 19 16:06:43 -1038.917823* 0.0195 FIRE: 20 16:06:43 -1038.917843* 0.0192 FIRE: 21 16:06:43 -1038.917882* 0.0188 FIRE: 22 16:06:43 -1038.917937* 0.0182 FIRE: 23 16:06:43 -1038.918005* 0.0175 FIRE: 24 16:06:43 -1038.918082* 0.0165 FIRE: 25 16:06:43 -1038.918164* 0.0154 FIRE: 26 16:06:43 -1038.918246* 0.0142 FIRE: 27 16:06:43 -1038.918332* 0.0126 FIRE: 28 16:06:43 -1038.918414* 0.0108 FIRE: 29 16:06:43 -1038.918486* 0.0085 FIRE: 30 16:06:43 -1038.918539* 0.0060 FIRE: 31 16:06:43 -1038.918571* 0.0062 FIRE: 32 16:06:43 -1038.918584* 0.0065 FIRE: 33 16:06:43 -1038.918586* 0.0064 FIRE: 34 16:06:43 -1038.918589* 0.0063 FIRE: 35 16:06:43 -1038.918595* 0.0061 FIRE: 36 16:06:43 -1038.918602* 0.0059 FIRE: 37 16:06:43 -1038.918610* 0.0056 FIRE: 38 16:06:43 -1038.918619* 0.0053 FIRE: 39 16:06:43 -1038.918628* 0.0049 FIRE: 40 16:06:43 -1038.918638* 0.0045 FIRE: 41 16:06:43 -1038.918648* 0.0039 FIRE: 42 16:06:43 -1038.918658* 0.0033 FIRE: 43 16:06:43 -1038.918667* 0.0026 FIRE: 44 16:06:43 -1038.918674* 0.0020 FIRE: 45 16:06:43 -1038.918679* 0.0022 FIRE: 46 16:06:43 -1038.918684* 0.0027 FIRE: 47 16:06:43 -1038.918688* 0.0029 FIRE: 48 16:06:43 -1038.918692* 0.0026 FIRE: 49 16:06:43 -1038.918697* 0.0019 FIRE: 50 16:06:43 -1038.918700* 0.0011 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.563970 Iterations: 371 Function evaluations: 681 Current VFE: 1.563969748843192 Energy of Supercell: -1044.6645491821937 Unrelaxed Cell Volume: 3012.9563275735495 Current Relaxed Cell Volume: 3008.637869175303 Current Relaxation Volume: 4.318458398246548 Current Cell: [[1.44363242e+01 0.00000000e+00 0.00000000e+00] [3.52110003e-05 1.44363251e+01 0.00000000e+00] [1.66705015e-06 3.68617432e-05 1.44363246e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:06:59 -1038.921921* 0.0043 FIRE: 1 16:06:59 -1038.921923* 0.0039 FIRE: 2 16:06:59 -1038.921927* 0.0032 FIRE: 3 16:06:59 -1038.921930* 0.0022 FIRE: 4 16:06:59 -1038.921932* 0.0010 FIRE: 5 16:06:59 -1038.921933* 0.0011 FIRE: 6 16:06:59 -1038.921933* 0.0011 FIRE: 7 16:06:59 -1038.921933* 0.0010 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.563958 Iterations: 337 Function evaluations: 607 Current VFE: 1.563957740756905 Energy of Supercell: -1044.6645491821937 Unrelaxed Cell Volume: 3012.9563275735495 Current Relaxed Cell Volume: 3008.6279977374707 Current Relaxation Volume: 4.328329836078865 Current Cell: [[ 1.44363088e+01 0.00000000e+00 0.00000000e+00] [-8.58332464e-08 1.44363091e+01 0.00000000e+00] [ 2.80917544e-06 3.23500267e-07 1.44363086e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:07:16 -1038.921933* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.563958 Iterations: 117 Function evaluations: 279 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:07:24 -1038.921933* 0.0010 FIRE: 1 16:07:24 -1038.921933* 0.0009 FIRE: 2 16:07:24 -1038.921934* 0.0006 FIRE: 3 16:07:24 -1038.921934* 0.0004 FIRE: 4 16:07:24 -1038.921934* 0.0004 FIRE: 5 16:07:24 -1038.921934* 0.0005 FIRE: 6 16:07:24 -1038.921934* 0.0005 FIRE: 7 16:07:24 -1038.921934* 0.0004 FIRE: 8 16:07:24 -1038.921934* 0.0002 FIRE: 9 16:07:24 -1038.921934* 0.0001 FIRE: 10 16:07:24 -1038.921934* 0.0001 FIRE: 11 16:07:24 -1038.921934* 0.0001 FIRE: 12 16:07:24 -1038.921934* 0.0001 FIRE: 13 16:07:24 -1038.921934* 0.0001 FIRE: 14 16:07:24 -1038.921934* 0.0001 FIRE: 15 16:07:24 -1038.921934* 0.0001 FIRE: 16 16:07:24 -1038.921934* 0.0001 FIRE: 17 16:07:24 -1038.921934* 0.0001 FIRE: 18 16:07:24 -1038.921934* 0.0001 FIRE: 19 16:07:24 -1038.921934* 0.0000 FIRE: 20 16:07:24 -1038.921934* 0.0000 Optimization terminated successfully. Current function value: 1.563957 Iterations: 173 Function evaluations: 419 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.5639565897936336 Vacancy Formation Energy (unrelaxed): 1.752835629973788 Unrelaxed Cell Volume: 3012.9563275735495 Relaxed Cell Volume: 3008.6279977374707 Relaxation Volume: 4.328329836078865 Relaxed Cell Vector: [14.436306031743023, -8.790161350165958e-08, 14.436306013013798, 2.7757533389474297e-06, 3.315486354197122e-07, 14.436306442864215] Unrelaxed Cell Vector: [14.443228393793104, 0.0, 14.443228393793104, 0.0, 0.0, 14.443228393793104] Relaxed Cell: [[ 1.44363060e+01 0.00000000e+00 0.00000000e+00] [-8.79016135e-08 1.44363060e+01 0.00000000e+00] [ 2.77575334e-06 3.31548635e-07 1.44363064e+01]] Unrelaxed Cell: [[14.44322839 0. 0. ] [ 0. 14.44322839 0. ] [ 0. 0. 14.44322839]] Supercell Size: 6 Unrelaxed Cell: [[17.33187407 0. 0. ] [ 0. 17.33187407 0. ] [ 0. 0. 17.33187407]] Unrelaxed Cell Vector: [17.331874072551724, 0.0, 17.331874072551724, 0.0, 0.0, 17.331874072551724] Unrelaxed Cell Energy: -1805.1803409869333 Energy of Unrelaxed Cell With Vacancy: -1805.1803409869333 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:07:35 -1799.248847* 0.3406 FIRE: 1 16:07:35 -1799.264630* 0.3153 FIRE: 2 16:07:36 -1799.292267* 0.2857 FIRE: 3 16:07:36 -1799.325420* 0.2438 FIRE: 4 16:07:36 -1799.357722* 0.1920 FIRE: 5 16:07:36 -1799.384855* 0.1334 FIRE: 6 16:07:36 -1799.405090* 0.0918 FIRE: 7 16:07:36 -1799.418087* 0.0745 FIRE: 8 16:07:36 -1799.423885* 0.0642 FIRE: 9 16:07:36 -1799.424292* 0.0622 FIRE: 10 16:07:36 -1799.425070* 0.0584 FIRE: 11 16:07:36 -1799.426144* 0.0527 FIRE: 12 16:07:36 -1799.427418* 0.0456 FIRE: 13 16:07:36 -1799.428781* 0.0372 FIRE: 14 16:07:36 -1799.430120* 0.0293 FIRE: 15 16:07:36 -1799.431335* 0.0244 FIRE: 16 16:07:36 -1799.432446* 0.0188 FIRE: 17 16:07:36 -1799.433334* 0.0131 FIRE: 18 16:07:36 -1799.433920* 0.0138 FIRE: 19 16:07:36 -1799.434217* 0.0196 FIRE: 20 16:07:36 -1799.434322* 0.0259 FIRE: 21 16:07:36 -1799.434359* 0.0256 FIRE: 22 16:07:36 -1799.434430* 0.0249 FIRE: 23 16:07:36 -1799.434531* 0.0239 FIRE: 24 16:07:36 -1799.434655* 0.0225 FIRE: 25 16:07:36 -1799.434794* 0.0209 FIRE: 26 16:07:36 -1799.434939* 0.0190 FIRE: 27 16:07:36 -1799.435082* 0.0169 FIRE: 28 16:07:36 -1799.435226* 0.0143 FIRE: 29 16:07:36 -1799.435358* 0.0113 FIRE: 30 16:07:36 -1799.435464* 0.0078 FIRE: 31 16:07:36 -1799.435531* 0.0061 FIRE: 32 16:07:36 -1799.435559* 0.0071 FIRE: 33 16:07:36 -1799.435561* 0.0071 FIRE: 34 16:07:36 -1799.435566* 0.0069 FIRE: 35 16:07:36 -1799.435573* 0.0068 FIRE: 36 16:07:36 -1799.435582* 0.0066 FIRE: 37 16:07:36 -1799.435593* 0.0063 FIRE: 38 16:07:36 -1799.435605* 0.0060 FIRE: 39 16:07:36 -1799.435617* 0.0056 FIRE: 40 16:07:37 -1799.435632* 0.0051 FIRE: 41 16:07:37 -1799.435648* 0.0046 FIRE: 42 16:07:37 -1799.435665* 0.0040 FIRE: 43 16:07:37 -1799.435681* 0.0032 FIRE: 44 16:07:37 -1799.435698* 0.0025 FIRE: 45 16:07:37 -1799.435713* 0.0026 FIRE: 46 16:07:37 -1799.435727* 0.0028 FIRE: 47 16:07:37 -1799.435741* 0.0029 FIRE: 48 16:07:37 -1799.435756* 0.0027 FIRE: 49 16:07:37 -1799.435771* 0.0022 FIRE: 50 16:07:37 -1799.435783* 0.0013 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.564031 Iterations: 468 Function evaluations: 816 Current VFE: 1.5640310619387492 Energy of Supercell: -1805.1803409869333 Unrelaxed Cell Volume: 5206.388534047089 Current Relaxed Cell Volume: 5202.070071233204 Current Relaxation Volume: 4.318462813885162 Current Cell: [[ 1.73270811e+01 0.00000000e+00 0.00000000e+00] [ 8.76038716e-08 1.73270809e+01 0.00000000e+00] [-1.03799117e-07 1.96782846e-07 1.73270802e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:08:13 -1799.437652* 0.0033 FIRE: 1 16:08:13 -1799.437653* 0.0031 FIRE: 2 16:08:13 -1799.437656* 0.0025 FIRE: 3 16:08:13 -1799.437659* 0.0018 FIRE: 4 16:08:13 -1799.437661* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.564021 Iterations: 131 Function evaluations: 309 Current VFE: 1.5640214535471841 Energy of Supercell: -1805.1803409869333 Unrelaxed Cell Volume: 5206.388534047089 Current Relaxed Cell Volume: 5202.06434581602 Current Relaxation Volume: 4.324188231068547 Current Cell: [[ 1.73270742e+01 0.00000000e+00 0.00000000e+00] [ 8.79100571e-08 1.73270747e+01 0.00000000e+00] [-1.07760618e-07 2.01196556e-07 1.73270743e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:08:28 -1799.437661* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.564021 Iterations: 117 Function evaluations: 294 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:08:42 -1799.437661* 0.0009 FIRE: 1 16:08:42 -1799.437662* 0.0009 FIRE: 2 16:08:42 -1799.437662* 0.0008 FIRE: 3 16:08:42 -1799.437662* 0.0007 FIRE: 4 16:08:42 -1799.437663* 0.0006 FIRE: 5 16:08:43 -1799.437663* 0.0004 FIRE: 6 16:08:43 -1799.437664* 0.0003 FIRE: 7 16:08:43 -1799.437664* 0.0003 FIRE: 8 16:08:43 -1799.437665* 0.0002 FIRE: 9 16:08:43 -1799.437665* 0.0002 FIRE: 10 16:08:43 -1799.437665* 0.0003 FIRE: 11 16:08:43 -1799.437665* 0.0002 FIRE: 12 16:08:43 -1799.437665* 0.0002 FIRE: 13 16:08:43 -1799.437665* 0.0002 FIRE: 14 16:08:43 -1799.437665* 0.0002 FIRE: 15 16:08:43 -1799.437665* 0.0001 FIRE: 16 16:08:43 -1799.437665* 0.0001 FIRE: 17 16:08:43 -1799.437665* 0.0001 FIRE: 18 16:08:43 -1799.437665* 0.0001 FIRE: 19 16:08:43 -1799.437665* 0.0001 FIRE: 20 16:08:43 -1799.437665* 0.0000 Optimization terminated successfully. Current function value: 1.564018 Iterations: 183 Function evaluations: 428 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.564017635480468 Vacancy Formation Energy (unrelaxed): 1.752835629978108 Unrelaxed Cell Volume: 5206.388534047089 Relaxed Cell Volume: 5202.06434581602 Relaxation Volume: 4.324188231068547 Relaxed Cell Vector: [17.32706896394244, 9.136351343443439e-08, 17.327069368937416, -1.1076451373780653e-07, 2.0000865310759416e-07, 17.327069049029625] Unrelaxed Cell Vector: [17.331874072551724, 0.0, 17.331874072551724, 0.0, 0.0, 17.331874072551724] Relaxed Cell: [[ 1.73270690e+01 0.00000000e+00 0.00000000e+00] [ 9.13635134e-08 1.73270694e+01 0.00000000e+00] [-1.10764514e-07 2.00008653e-07 1.73270690e+01]] Unrelaxed Cell: [[17.33187407 0. 0. ] [ 0. 17.33187407 0. ] [ 0. 0. 17.33187407]] Supercell Size: 7 Unrelaxed Cell: [[20.22051975 0. 0. ] [ 0. 20.22051975 0. ] [ 0. 0. 20.22051975]] Unrelaxed Cell Vector: [20.220519751310345, 0.0, 20.220519751310345, 0.0, 0.0, 20.220519751310345] Unrelaxed Cell Energy: -2866.559522955864 Energy of Unrelaxed Cell With Vacancy: -2866.559522955864 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:08:58 -2860.628029* 0.3406 FIRE: 1 16:08:58 -2860.643812* 0.3153 FIRE: 2 16:08:59 -2860.671449* 0.2857 FIRE: 3 16:08:59 -2860.704602* 0.2438 FIRE: 4 16:08:59 -2860.736904* 0.1920 FIRE: 5 16:08:59 -2860.764037* 0.1334 FIRE: 6 16:08:59 -2860.784274* 0.0918 FIRE: 7 16:08:59 -2860.797272* 0.0745 FIRE: 8 16:08:59 -2860.803072* 0.0642 FIRE: 9 16:08:59 -2860.803480* 0.0623 FIRE: 10 16:08:59 -2860.804258* 0.0584 FIRE: 11 16:08:59 -2860.805334* 0.0528 FIRE: 12 16:08:59 -2860.806609* 0.0456 FIRE: 13 16:08:59 -2860.807973* 0.0372 FIRE: 14 16:08:59 -2860.809314* 0.0293 FIRE: 15 16:08:59 -2860.810532* 0.0244 FIRE: 16 16:08:59 -2860.811648* 0.0188 FIRE: 17 16:08:59 -2860.812545* 0.0131 FIRE: 18 16:08:59 -2860.813147* 0.0137 FIRE: 19 16:08:59 -2860.813473* 0.0196 FIRE: 20 16:08:59 -2860.813629* 0.0260 FIRE: 21 16:08:59 -2860.813668* 0.0256 FIRE: 22 16:08:59 -2860.813744* 0.0249 FIRE: 23 16:08:59 -2860.813853* 0.0239 FIRE: 24 16:09:00 -2860.813986* 0.0226 FIRE: 25 16:09:00 -2860.814137* 0.0210 FIRE: 26 16:09:00 -2860.814296* 0.0191 FIRE: 27 16:09:00 -2860.814454* 0.0170 FIRE: 28 16:09:00 -2860.814618* 0.0144 FIRE: 29 16:09:00 -2860.814776* 0.0114 FIRE: 30 16:09:00 -2860.814912* 0.0079 FIRE: 31 16:09:00 -2860.815016* 0.0062 FIRE: 32 16:09:00 -2860.815086* 0.0073 FIRE: 33 16:09:00 -2860.815133* 0.0078 FIRE: 34 16:09:00 -2860.815179* 0.0082 FIRE: 35 16:09:00 -2860.815242* 0.0079 FIRE: 36 16:09:00 -2860.815325* 0.0081 FIRE: 37 16:09:00 -2860.815412* 0.0071 FIRE: 38 16:09:00 -2860.815467* 0.0047 FIRE: 39 16:09:00 -2860.815457* 0.0042 FIRE: 40 16:09:00 -2860.815462* 0.0040 FIRE: 41 16:09:00 -2860.815471* 0.0037 FIRE: 42 16:09:00 -2860.815482* 0.0033 FIRE: 43 16:09:00 -2860.815495* 0.0027 FIRE: 44 16:09:00 -2860.815506* 0.0021 FIRE: 45 16:09:00 -2860.815515* 0.0018 FIRE: 46 16:09:00 -2860.815521* 0.0018 FIRE: 47 16:09:00 -2860.815525* 0.0019 FIRE: 48 16:09:00 -2860.815527* 0.0019 FIRE: 49 16:09:00 -2860.815530* 0.0016 FIRE: 50 16:09:00 -2860.815534* 0.0015 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.564149 Iterations: 530 Function evaluations: 913 Current VFE: 1.5641489872514285 Energy of Supercell: -2866.559522955864 Unrelaxed Cell Volume: 8267.552162861813 Current Relaxed Cell Volume: 8263.226483070808 Current Relaxation Volume: 4.325679791005314 Current Cell: [[2.02169919e+01 0.00000000e+00 0.00000000e+00] [3.47526479e-07 2.02169934e+01 0.00000000e+00] [4.60077986e-07 4.27500983e-07 2.02169925e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:10:00 -2860.816716* 0.0016 FIRE: 1 16:10:00 -2860.816718* 0.0013 FIRE: 2 16:10:01 -2860.816721* 0.0011 FIRE: 3 16:10:01 -2860.816724* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.564141 Iterations: 131 Function evaluations: 312 Current VFE: 1.5641411021551903 Energy of Supercell: -2866.559522955864 Unrelaxed Cell Volume: 8267.552162861813 Current Relaxed Cell Volume: 8263.224918131822 Current Relaxation Volume: 4.327244729991435 Current Cell: [[2.02169912e+01 0.00000000e+00 0.00000000e+00] [3.51058462e-07 2.02169915e+01 0.00000000e+00] [4.66919557e-07 4.28320762e-07 2.02169913e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:10:18 -2860.816724* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.564141 Iterations: 126 Function evaluations: 295 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:10:32 -2860.816724* 0.0008 FIRE: 1 16:10:32 -2860.816724* 0.0008 FIRE: 2 16:10:32 -2860.816725* 0.0006 FIRE: 3 16:10:33 -2860.816726* 0.0005 FIRE: 4 16:10:33 -2860.816727* 0.0003 FIRE: 5 16:10:33 -2860.816727* 0.0003 FIRE: 6 16:10:33 -2860.816727* 0.0004 FIRE: 7 16:10:33 -2860.816728* 0.0004 FIRE: 8 16:10:33 -2860.816728* 0.0003 FIRE: 9 16:10:33 -2860.816728* 0.0003 FIRE: 10 16:10:33 -2860.816728* 0.0003 FIRE: 11 16:10:33 -2860.816728* 0.0003 FIRE: 12 16:10:33 -2860.816728* 0.0003 FIRE: 13 16:10:33 -2860.816728* 0.0002 FIRE: 14 16:10:33 -2860.816728* 0.0002 FIRE: 15 16:10:33 -2860.816728* 0.0001 FIRE: 16 16:10:33 -2860.816728* 0.0001 FIRE: 17 16:10:33 -2860.816728* 0.0001 FIRE: 18 16:10:33 -2860.816728* 0.0001 FIRE: 19 16:10:33 -2860.816728* 0.0002 FIRE: 20 16:10:33 -2860.816728* 0.0002 Optimization terminated successfully. Current function value: 1.564137 Iterations: 160 Function evaluations: 402 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.5641365195087928 Vacancy Formation Energy (unrelaxed): 1.7528356299676489 Unrelaxed Cell Volume: 8267.552162861813 Relaxed Cell Volume: 8263.224918131822 Relaxation Volume: 4.327244729991435 Relaxed Cell Vector: [20.21699113440099, 3.5316001664022845e-07, 20.216991059465002, 4.6570581221010785e-07, 4.356766032882864e-07, 20.216990837693352] Unrelaxed Cell Vector: [20.220519751310345, 0.0, 20.220519751310345, 0.0, 0.0, 20.220519751310345] Relaxed Cell: [[2.02169911e+01 0.00000000e+00 0.00000000e+00] [3.53160017e-07 2.02169911e+01 0.00000000e+00] [4.65705812e-07 4.35676603e-07 2.02169908e+01]] Unrelaxed Cell: [[20.22051975 0. 0. ] [ 0. 20.22051975 0. ] [ 0. 0. 20.22051975]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.752835629973788, 1.752835629978108, 1.7528356299676489] Formation Energy By Size: [1.5639565897936336, 1.564017635480468, 1.5641365195087928] Relaxation Volume By Size: [4.328329836078865, 4.324188231068547, 4.327244729991435] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.75283563 1.75283563] Fitting Results: (array([ 1.75283563e+00, -1.28174411e-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: [1.56395659 1.56401764] Fitting Results: (array([ 1.56410149, -0.01811246]), 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: [4.32832984 4.32418823] Fitting Results: (array([4.31849921, 1.22882786]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.75283563 1.75283563] Fitting Results: (array([1.75283563e+00, 6.10147576e-09]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.56401764 1.56413652] Fitting Results: (array([ 1.56433872, -0.06935338]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [4.32418823 4.32724473] Fitting Results: (array([ 4.33244318, -1.78307002]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.75283563 1.75283563 1.75283563] Fitting Results: (array([1.75283563e+00, 8.61432402e-10]), array([4.53178987e-23]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.56395659 1.56401764 1.56413652] Fitting Results: (array([ 1.56420784, -0.03298585]), array([2.1827838e-09]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [4.32832984 4.32418823 4.32724473] Fitting Results: (array([4.32475026, 0.35458236]), array([7.54149118e-06]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [1.75283563 1.75283563 1.75283563] Fitting Results: (array([ 1.75283563e+00, 4.56998929e-08, -1.91146979e-07]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [1.56395659 1.56401764 1.56413652] Fitting Results: (array([ 1.56458742, -0.34417266, 1.32659366]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [4.32832984 4.32418823 4.32724473] Fitting Results: (array([ 4.34706186, -17.93671137, 77.97603891]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [1.75283563 1.75283563 1.75283563] Fitting Results: (array([ 1.75283563e+00, 2.41652520e-08, -4.48097527e-07]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [1.56395659 1.56401764 1.56413652] Fitting Results: (array([ 1.56451918, -0.19471846, 3.10987567]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [4.32832984 4.32418823 4.32724473] Fitting Results: (array([ 4.34305055, -9.15192176, 182.79582763]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [1.75283563 1.75283563 1.75283563] Fitting Results: (array([ 1.75283563e+00, 1.70577309e-08, -1.45209206e-06]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [1.56395659 1.56401764 1.56413652] Fitting Results: (array([ 1.56447474, -0.14539101, 10.07777434]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [4.32832984 4.32418823 4.32724473] Fitting Results: (array([ 4.34043858, -6.25249671, 592.36294265]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[1.7528356299840424, 1.7528356299498598], [1.7528356299687184], [1.7528356299140244], [1.7528356299238577], [1.7528356299302614]] Formation Energy Fits By Size: [[1.5641014894459, 1.5643387159664164], [1.5642078375190123], [1.5645874211895383], [1.5645191772644327], [1.5644747403474468]] Relaxation Volume Fits By Size: [[4.318499213197232, 4.332443184852408], [4.324750261831395], [4.347061864813481], [4.343050545357113], [4.340438581443682]] [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" 1.7528356299498598 "source-unit" "eV" "source-std-uncert-value" 4.5826463976064184e-06 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 2.8886456787586208 "source-unit" "angstrom" } "host-b" { "source-value" 2.8886456787586208 "source-unit" "angstrom" } "host-c" { "source-value" 2.8886456787586208 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.17865819672868 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.8886456787586208 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8886456787586208 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8886456787586208 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Fe" ] } } { "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" 1.5643387159664164 "source-unit" "eV" "source-std-uncert-value" 0.0002487474394966328 } "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" [ "bcc" ] } "host-a" { "source-value" 2.8886456787586208 "source-unit" "angstrom" } "host-b" { "source-value" 2.8886456787586208 "source-unit" "angstrom" } "host-c" { "source-value" 2.8886456787586208 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.17865819672868 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.8886456787586208 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8886456787586208 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8886456787586208 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Fe" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 4.332443184852408 "source-unit" "angstrom^3" "source-std-uncert-value" 0.01462368439799803 } "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" [ "bcc" ] } "host-a" { "source-value" 2.8886456787586208 "source-unit" "angstrom" } "host-b" { "source-value" 2.8886456787586208 "source-unit" "angstrom" } "host-c" { "source-value" 2.8886456787586208 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } } ]