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 Sim_LAMMPS_EAM_BonnyPasianotTerentyev_2011_FeCr__SM_237089298463_001 [2.8553245961666107] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.27662298 0. 0. ] [ 0. 14.27662298 0. ] [ 0. 0. 14.27662298]] Unrelaxed Cell Vector: [14.276622980833054, 0.0, 14.276622980833054, 0.0, 0.0, 14.276622980833054] Unrelaxed Cell Energy: -1030.6087751839402 Energy of Unrelaxed Cell With Vacancy: -1030.6087751839402 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:49 -1024.649981* 0.3779 FIRE: 1 16:46:49 -1024.662344* 0.3501 FIRE: 2 16:46:49 -1024.683676* 0.2973 FIRE: 3 16:46:50 -1024.708478* 0.2249 FIRE: 4 16:46:50 -1024.731202* 0.1414 FIRE: 5 16:46:50 -1024.748302* 0.0985 FIRE: 6 16:46:51 -1024.758990* 0.0897 FIRE: 7 16:46:51 -1024.763985* 0.0665 FIRE: 8 16:46:51 -1024.764220* 0.0896 FIRE: 9 16:46:51 -1024.764609* 0.0873 FIRE: 10 16:46:52 -1024.765349* 0.0827 FIRE: 11 16:46:52 -1024.766366* 0.0759 FIRE: 12 16:46:52 -1024.767558* 0.0672 FIRE: 13 16:46:52 -1024.768812* 0.0568 FIRE: 14 16:46:53 -1024.770008* 0.0450 FIRE: 15 16:46:53 -1024.771042* 0.0322 FIRE: 16 16:46:53 -1024.771896* 0.0175 FIRE: 17 16:46:53 -1024.772424* 0.0118 FIRE: 18 16:46:54 -1024.772536* 0.0137 FIRE: 19 16:46:54 -1024.772546* 0.0135 FIRE: 20 16:46:54 -1024.772565* 0.0131 FIRE: 21 16:46:54 -1024.772591* 0.0124 FIRE: 22 16:46:54 -1024.772624* 0.0116 FIRE: 23 16:46:55 -1024.772662* 0.0106 FIRE: 24 16:46:55 -1024.772703* 0.0094 FIRE: 25 16:46:55 -1024.772744* 0.0080 FIRE: 26 16:46:55 -1024.772787* 0.0064 FIRE: 27 16:46:55 -1024.772829* 0.0046 FIRE: 28 16:46:56 -1024.772866* 0.0032 FIRE: 29 16:46:56 -1024.772892* 0.0025 FIRE: 30 16:46:56 -1024.772905* 0.0034 FIRE: 31 16:46:57 -1024.772904* 0.0042 FIRE: 32 16:46:57 -1024.772905* 0.0042 FIRE: 33 16:46:57 -1024.772906* 0.0041 FIRE: 34 16:46:57 -1024.772908* 0.0039 FIRE: 35 16:46:58 -1024.772911* 0.0037 FIRE: 36 16:46:58 -1024.772914* 0.0035 FIRE: 37 16:46:58 -1024.772917* 0.0032 FIRE: 38 16:46:58 -1024.772921* 0.0030 FIRE: 39 16:46:59 -1024.772925* 0.0026 FIRE: 40 16:46:59 -1024.772929* 0.0023 FIRE: 41 16:46:59 -1024.772933* 0.0018 FIRE: 42 16:46:59 -1024.772936* 0.0013 FIRE: 43 16:47:00 -1024.772938* 0.0008 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712048 Iterations: 457 Function evaluations: 795 Current VFE: 1.7120478170329534 Energy of Supercell: -1030.6087751839402 Unrelaxed Cell Volume: 2909.8893314840393 Current Relaxed Cell Volume: 2907.215312558695 Current Relaxation Volume: 2.6740189253441713 Current Cell: [[ 1.42722484e+01 0.00000000e+00 0.00000000e+00] [-3.48383888e-07 1.42722485e+01 0.00000000e+00] [-6.79641474e-07 -1.55979068e-07 1.42722486e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:50:33 -1024.774292* 0.0033 FIRE: 1 16:50:33 -1024.774294* 0.0031 FIRE: 2 16:50:33 -1024.774297* 0.0026 FIRE: 3 16:50:33 -1024.774300* 0.0020 FIRE: 4 16:50:34 -1024.774303* 0.0013 FIRE: 5 16:50:34 -1024.774306* 0.0013 FIRE: 6 16:50:34 -1024.774309* 0.0010 FIRE: 7 16:50:34 -1024.774311* 0.0009 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712029 Iterations: 162 Function evaluations: 341 Current VFE: 1.7120292168090145 Energy of Supercell: -1030.6087751839402 Unrelaxed Cell Volume: 2909.8893314840393 Current Relaxed Cell Volume: 2907.1991583398753 Current Relaxation Volume: 2.690173144163964 Current Cell: [[ 1.42722225e+01 0.00000000e+00 0.00000000e+00] [-3.59294726e-07 1.42722216e+01 0.00000000e+00] [-6.78185218e-07 -1.56960362e-07 1.42722222e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:52:05 -1024.774311* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712029 Iterations: 135 Function evaluations: 299 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:53:23 -1024.774311* 0.0009 FIRE: 1 16:53:24 -1024.774311* 0.0008 FIRE: 2 16:53:24 -1024.774311* 0.0006 FIRE: 3 16:53:24 -1024.774312* 0.0004 FIRE: 4 16:53:24 -1024.774312* 0.0003 FIRE: 5 16:53:24 -1024.774312* 0.0005 FIRE: 6 16:53:25 -1024.774312* 0.0006 FIRE: 7 16:53:25 -1024.774313* 0.0005 FIRE: 8 16:53:25 -1024.774313* 0.0004 FIRE: 9 16:53:26 -1024.774313* 0.0002 FIRE: 10 16:53:26 -1024.774313* 0.0002 FIRE: 11 16:53:26 -1024.774313* 0.0002 FIRE: 12 16:53:27 -1024.774313* 0.0002 FIRE: 13 16:53:27 -1024.774313* 0.0001 FIRE: 14 16:53:27 -1024.774313* 0.0001 FIRE: 15 16:53:28 -1024.774313* 0.0001 FIRE: 16 16:53:28 -1024.774313* 0.0000 FIRE: 17 16:53:28 -1024.774313* 0.0000 FIRE: 18 16:53:28 -1024.774313* 0.0001 FIRE: 19 16:53:29 -1024.774313* 0.0001 FIRE: 20 16:53:29 -1024.774313* 0.0001 Optimization terminated successfully. Current function value: 1.712027 Iterations: 196 Function evaluations: 435 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.7120272551003382 Vacancy Formation Energy (unrelaxed): 1.8363593169026444 Unrelaxed Cell Volume: 2909.8893314840393 Relaxed Cell Volume: 2907.1991583398753 Relaxation Volume: 2.690173144163964 Relaxed Cell Vector: [14.2722186898473, -3.6916004433049596e-07, 14.272218538290435, -6.726492110647401e-07, -1.574220303020015e-07, 14.272218648341525] Unrelaxed Cell Vector: [14.276622980833054, 0.0, 14.276622980833054, 0.0, 0.0, 14.276622980833054] Relaxed Cell: [[ 1.42722187e+01 0.00000000e+00 0.00000000e+00] [-3.69160044e-07 1.42722185e+01 0.00000000e+00] [-6.72649211e-07 -1.57422030e-07 1.42722186e+01]] Unrelaxed Cell: [[14.27662298 0. 0. ] [ 0. 14.27662298 0. ] [ 0. 0. 14.27662298]] Supercell Size: 6 Unrelaxed Cell: [[17.13194758 0. 0. ] [ 0. 17.13194758 0. ] [ 0. 0. 17.13194758]] Unrelaxed Cell Vector: [17.131947576999664, 0.0, 17.131947576999664, 0.0, 0.0, 17.131947576999664] Unrelaxed Cell Energy: -1780.8919635180825 Energy of Unrelaxed Cell With Vacancy: -1780.8919635180825 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:20 -1774.933169* 0.3779 FIRE: 1 16:55:20 -1774.945532* 0.3501 FIRE: 2 16:55:20 -1774.966864* 0.2973 FIRE: 3 16:55:21 -1774.991667* 0.2249 FIRE: 4 16:55:21 -1775.014391* 0.1414 FIRE: 5 16:55:21 -1775.031492* 0.0985 FIRE: 6 16:55:21 -1775.042182* 0.0897 FIRE: 7 16:55:22 -1775.047181* 0.0665 FIRE: 8 16:55:22 -1775.047419* 0.0896 FIRE: 9 16:55:22 -1775.047809* 0.0872 FIRE: 10 16:55:22 -1775.048550* 0.0826 FIRE: 11 16:55:23 -1775.049568* 0.0759 FIRE: 12 16:55:23 -1775.050765* 0.0672 FIRE: 13 16:55:23 -1775.052024* 0.0568 FIRE: 14 16:55:24 -1775.053230* 0.0450 FIRE: 15 16:55:24 -1775.054277* 0.0322 FIRE: 16 16:55:24 -1775.055154* 0.0175 FIRE: 17 16:55:24 -1775.055721* 0.0119 FIRE: 18 16:55:25 -1775.055897* 0.0137 FIRE: 19 16:55:25 -1775.055908* 0.0135 FIRE: 20 16:55:25 -1775.055930* 0.0130 FIRE: 21 16:55:25 -1775.055962* 0.0124 FIRE: 22 16:55:26 -1775.056002* 0.0116 FIRE: 23 16:55:26 -1775.056049* 0.0105 FIRE: 24 16:55:26 -1775.056099* 0.0094 FIRE: 25 16:55:26 -1775.056152* 0.0081 FIRE: 26 16:55:27 -1775.056210* 0.0065 FIRE: 27 16:55:27 -1775.056270* 0.0046 FIRE: 28 16:55:27 -1775.056328* 0.0036 FIRE: 29 16:55:27 -1775.056380* 0.0029 FIRE: 30 16:55:27 -1775.056422* 0.0039 FIRE: 31 16:55:28 -1775.056453* 0.0047 FIRE: 32 16:55:28 -1775.056476* 0.0056 FIRE: 33 16:55:28 -1775.056496* 0.0061 FIRE: 34 16:55:29 -1775.056519* 0.0057 FIRE: 35 16:55:29 -1775.056542* 0.0044 FIRE: 36 16:55:29 -1775.056558* 0.0023 FIRE: 37 16:55:29 -1775.056556* 0.0024 FIRE: 38 16:55:29 -1775.056557* 0.0023 FIRE: 39 16:55:30 -1775.056560* 0.0022 FIRE: 40 16:55:30 -1775.056564* 0.0020 FIRE: 41 16:55:30 -1775.056569* 0.0018 FIRE: 42 16:55:31 -1775.056574* 0.0015 FIRE: 43 16:55:31 -1775.056579* 0.0015 FIRE: 44 16:55:31 -1775.056583* 0.0014 FIRE: 45 16:55:32 -1775.056587* 0.0012 FIRE: 46 16:55:32 -1775.056591* 0.0010 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712147 Iterations: 322 Function evaluations: 594 Current VFE: 1.7121467141253106 Energy of Supercell: -1780.8919635180825 Unrelaxed Cell Volume: 5028.288764804424 Current Relaxed Cell Volume: 5025.606156292914 Current Relaxation Volume: 2.6826085115098977 Current Cell: [[ 1.71289015e+01 0.00000000e+00 0.00000000e+00] [-1.13911376e-06 1.71288999e+01 0.00000000e+00] [ 2.21596449e-05 5.84283505e-06 1.71288998e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:57:54 -1775.057382* 0.0018 FIRE: 1 16:57:55 -1775.057383* 0.0017 FIRE: 2 16:57:55 -1775.057384* 0.0015 FIRE: 3 16:57:55 -1775.057386* 0.0013 FIRE: 4 16:57:55 -1775.057387* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712141 Iterations: 183 Function evaluations: 381 Current VFE: 1.7121409642015806 Energy of Supercell: -1780.8919635180825 Unrelaxed Cell Volume: 5028.288764804424 Current Relaxed Cell Volume: 5025.602362494119 Current Relaxation Volume: 2.6864023103053114 Current Cell: [[ 1.71288961e+01 0.00000000e+00 0.00000000e+00] [-1.88011021e-06 1.71288964e+01 0.00000000e+00] [ 5.49689253e-07 8.18863568e-06 1.71288957e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:59:10 -1775.057387* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712141 Iterations: 189 Function evaluations: 382 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 17:00:25 -1775.057387* 0.0009 FIRE: 1 17:00:25 -1775.057388* 0.0009 FIRE: 2 17:00:25 -1775.057388* 0.0008 FIRE: 3 17:00:25 -1775.057389* 0.0006 FIRE: 4 17:00:26 -1775.057389* 0.0005 FIRE: 5 17:00:26 -1775.057390* 0.0003 FIRE: 6 17:00:26 -1775.057390* 0.0002 FIRE: 7 17:00:26 -1775.057391* 0.0001 FIRE: 8 17:00:26 -1775.057391* 0.0003 FIRE: 9 17:00:27 -1775.057391* 0.0003 FIRE: 10 17:00:27 -1775.057391* 0.0002 FIRE: 11 17:00:27 -1775.057391* 0.0002 FIRE: 12 17:00:27 -1775.057391* 0.0002 FIRE: 13 17:00:27 -1775.057391* 0.0002 FIRE: 14 17:00:28 -1775.057391* 0.0002 FIRE: 15 17:00:28 -1775.057391* 0.0002 FIRE: 16 17:00:28 -1775.057391* 0.0001 FIRE: 17 17:00:28 -1775.057391* 0.0001 FIRE: 18 17:00:28 -1775.057391* 0.0001 FIRE: 19 17:00:29 -1775.057391* 0.0000 FIRE: 20 17:00:29 -1775.057391* 0.0000 Optimization terminated successfully. Current function value: 1.712138 Iterations: 195 Function evaluations: 447 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.7121377435862541 Vacancy Formation Energy (unrelaxed): 1.8363593169028718 Unrelaxed Cell Volume: 5028.288764804424 Relaxed Cell Volume: 5025.602362494119 Relaxation Volume: 2.6864023103053114 Relaxed Cell Vector: [17.128891960726904, -1.946095831310857e-06, 17.128893091113227, 5.625677839048361e-07, 8.062843399001083e-06, 17.1288927564132] Unrelaxed Cell Vector: [17.131947576999664, 0.0, 17.131947576999664, 0.0, 0.0, 17.131947576999664] Relaxed Cell: [[ 1.71288920e+01 0.00000000e+00 0.00000000e+00] [-1.94609583e-06 1.71288931e+01 0.00000000e+00] [ 5.62567784e-07 8.06284340e-06 1.71288928e+01]] Unrelaxed Cell: [[17.13194758 0. 0. ] [ 0. 17.13194758 0. ] [ 0. 0. 17.13194758]] Supercell Size: 7 Unrelaxed Cell: [[19.98727217 0. 0. ] [ 0. 19.98727217 0. ] [ 0. 0. 19.98727217]] Unrelaxed Cell Vector: [19.987272173166275, 0.0, 19.987272173166275, 0.0, 0.0, 19.987272173166275] Unrelaxed Cell Energy: -2827.9904791051117 Energy of Unrelaxed Cell With Vacancy: -2827.9904791051117 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 17:01:56 -2822.031685* 0.3779 FIRE: 1 17:01:56 -2822.044048* 0.3501 FIRE: 2 17:01:56 -2822.065380* 0.2973 FIRE: 3 17:01:57 -2822.090182* 0.2249 FIRE: 4 17:01:57 -2822.112906* 0.1414 FIRE: 5 17:01:57 -2822.130008* 0.0985 FIRE: 6 17:01:57 -2822.140698* 0.0897 FIRE: 7 17:01:57 -2822.145697* 0.0665 FIRE: 8 17:01:57 -2822.145936* 0.0896 FIRE: 9 17:01:58 -2822.146326* 0.0872 FIRE: 10 17:01:58 -2822.147066* 0.0826 FIRE: 11 17:01:58 -2822.148085* 0.0759 FIRE: 12 17:01:58 -2822.149282* 0.0672 FIRE: 13 17:01:58 -2822.150542* 0.0568 FIRE: 14 17:01:59 -2822.151748* 0.0450 FIRE: 15 17:01:59 -2822.152797* 0.0322 FIRE: 16 17:01:59 -2822.153677* 0.0175 FIRE: 17 17:01:59 -2822.154248* 0.0119 FIRE: 18 17:01:59 -2822.154433* 0.0137 FIRE: 19 17:02:00 -2822.154445* 0.0135 FIRE: 20 17:02:00 -2822.154468* 0.0130 FIRE: 21 17:02:00 -2822.154501* 0.0124 FIRE: 22 17:02:00 -2822.154542* 0.0115 FIRE: 23 17:02:00 -2822.154591* 0.0105 FIRE: 24 17:02:00 -2822.154644* 0.0094 FIRE: 25 17:02:01 -2822.154699* 0.0081 FIRE: 26 17:02:01 -2822.154760* 0.0065 FIRE: 27 17:02:01 -2822.154824* 0.0047 FIRE: 28 17:02:01 -2822.154889* 0.0038 FIRE: 29 17:02:01 -2822.154949* 0.0030 FIRE: 30 17:02:02 -2822.155002* 0.0040 FIRE: 31 17:02:02 -2822.155047* 0.0048 FIRE: 32 17:02:02 -2822.155088* 0.0057 FIRE: 33 17:02:02 -2822.155130* 0.0062 FIRE: 34 17:02:02 -2822.155177* 0.0059 FIRE: 35 17:02:02 -2822.155227* 0.0046 FIRE: 36 17:02:03 -2822.155269* 0.0024 FIRE: 37 17:02:03 -2822.155286* 0.0027 FIRE: 38 17:02:03 -2822.155287* 0.0026 FIRE: 39 17:02:03 -2822.155289* 0.0025 FIRE: 40 17:02:03 -2822.155293* 0.0023 FIRE: 41 17:02:04 -2822.155296* 0.0020 FIRE: 42 17:02:04 -2822.155300* 0.0017 FIRE: 43 17:02:04 -2822.155304* 0.0013 FIRE: 44 17:02:04 -2822.155307* 0.0013 FIRE: 45 17:02:04 -2822.155310* 0.0011 FIRE: 46 17:02:04 -2822.155312* 0.0009 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712234 Iterations: 320 Function evaluations: 598 Current VFE: 1.7122338181657142 Energy of Supercell: -2827.9904791051117 Unrelaxed Cell Volume: 7984.736325592197 Current Relaxed Cell Volume: 7982.056081347159 Current Relaxation Volume: 2.6802442450380113 Current Cell: [[1.99850351e+01 0.00000000e+00 0.00000000e+00] [3.62173475e-05 1.99850351e+01 0.00000000e+00] [2.67073119e-05 2.09202765e-05 1.99850364e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 17:03:58 -2822.155810* 0.0013 FIRE: 1 17:03:58 -2822.155811* 0.0013 FIRE: 2 17:03:59 -2822.155812* 0.0012 FIRE: 3 17:03:59 -2822.155813* 0.0011 FIRE: 4 17:03:59 -2822.155814* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712230 Iterations: 292 Function evaluations: 539 Current VFE: 1.7122300291503052 Energy of Supercell: -2827.9904791051117 Unrelaxed Cell Volume: 7984.736325592197 Current Relaxed Cell Volume: 7982.05267871746 Current Relaxation Volume: 2.683646874736951 Current Cell: [[ 1.99850317e+01 0.00000000e+00 0.00000000e+00] [ 3.92114278e-07 1.99850339e+01 0.00000000e+00] [-3.55616138e-06 7.83135071e-06 1.99850325e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 17:05:43 -2822.155814* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712230 Iterations: 140 Function evaluations: 313 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 17:06:45 -2822.155814* 0.0009 FIRE: 1 17:06:45 -2822.155814* 0.0008 FIRE: 2 17:06:45 -2822.155814* 0.0008 FIRE: 3 17:06:46 -2822.155815* 0.0006 FIRE: 4 17:06:46 -2822.155815* 0.0005 FIRE: 5 17:06:46 -2822.155816* 0.0003 FIRE: 6 17:06:46 -2822.155816* 0.0002 FIRE: 7 17:06:46 -2822.155816* 0.0001 FIRE: 8 17:06:47 -2822.155817* 0.0001 FIRE: 9 17:06:47 -2822.155817* 0.0002 FIRE: 10 17:06:47 -2822.155817* 0.0002 FIRE: 11 17:06:47 -2822.155817* 0.0002 FIRE: 12 17:06:47 -2822.155817* 0.0002 FIRE: 13 17:06:48 -2822.155817* 0.0002 FIRE: 14 17:06:48 -2822.155817* 0.0002 FIRE: 15 17:06:48 -2822.155817* 0.0002 FIRE: 16 17:06:48 -2822.155817* 0.0001 FIRE: 17 17:06:48 -2822.155817* 0.0001 FIRE: 18 17:06:49 -2822.155817* 0.0001 FIRE: 19 17:06:49 -2822.155817* 0.0000 FIRE: 20 17:06:49 -2822.155817* 0.0000 Optimization terminated successfully. Current function value: 1.712227 Iterations: 179 Function evaluations: 419 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.7122271242337774 Vacancy Formation Energy (unrelaxed): 1.8363593169010528 Unrelaxed Cell Volume: 7984.736325592197 Relaxed Cell Volume: 7982.05267871746 Relaxation Volume: 2.683646874736951 Relaxed Cell Vector: [19.985029421002288, 4.136222179346797e-07, 19.985029825188043, -3.55575393174677e-06, 7.532649656692939e-06, 19.985030189249855] Unrelaxed Cell Vector: [19.987272173166275, 0.0, 19.987272173166275, 0.0, 0.0, 19.987272173166275] Relaxed Cell: [[ 1.99850294e+01 0.00000000e+00 0.00000000e+00] [ 4.13622218e-07 1.99850298e+01 0.00000000e+00] [-3.55575393e-06 7.53264966e-06 1.99850302e+01]] Unrelaxed Cell: [[19.98727217 0. 0. ] [ 0. 19.98727217 0. ] [ 0. 0. 19.98727217]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.8363593169026444, 1.8363593169028718, 1.8363593169010528] Formation Energy By Size: [1.7120272551003382, 1.7121377435862541, 1.7122271242337774] Relaxation Volume By Size: [2.690173144163964, 2.6864023103053114, 2.683646874736951] [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: [1.83635932 1.83635932] Fitting Results: (array([ 1.83635932e+00, -6.75484814e-11]), 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: [1.71202726 1.71213774] Fitting Results: (array([ 1.71228951, -0.0327823 ]), 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: [2.69017314 2.68640231] Fitting Results: (array([2.68122259, 1.11881884]), 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: [1.83635932 1.83635932] Fitting Results: (array([1.83635932e+00, 1.06103064e-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: [1.71213774 1.71222712] Fitting Results: (array([ 1.71237914, -0.052142 ]), 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: [2.68640231 2.68364687] Fitting Results: (array([2.67896046, 1.60743866]), 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: [1.83635932 1.83635932 1.83635932] Fitting Results: (array([1.83635932e+00, 2.60081101e-10]), array([1.05904958e-24]), 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: [1.71202726 1.71213774 1.71222712] Fitting Results: (array([ 1.71232969, -0.03840172]), array([3.11583083e-10]), 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: [2.69017314 2.68640231 2.68364687] Fitting Results: (array([2.68020849, 1.26064758]), array([1.98480988e-07]), 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: [1.83635932 1.83635932 1.83635932] Fitting Results: (array([ 1.83635932e+00, 7.11455231e-09, -2.92207059e-08]), 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: [1.71202726 1.71213774 1.71222712] Fitting Results: (array([ 1.71247311, -0.15597341, 0.50120973]), 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: [2.69017314 2.68640231 2.68364687] Fitting Results: (array([ 2.67658888, 4.22804194, -12.65004333]), 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: [1.83635932 1.83635932 1.83635932] Fitting Results: (array([ 1.83635932e+00, 3.82254419e-09, -6.85008266e-08]), 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: [1.71202726 1.71213774 1.71222712] Fitting Results: (array([ 1.71244732, -0.09950706, 1.17496411]), 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: [2.69017314 2.68640231 2.68364687] Fitting Results: (array([ 2.67723963, 2.80288659, -29.65494494]), 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: [1.83635932 1.83635932 1.83635932] Fitting Results: (array([ 1.83635932e+00, 2.73601496e-09, -2.21981824e-07]), 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: [1.71202726 1.71213774 1.71222712] Fitting Results: (array([ 1.71243053, -0.08087031, 3.80755516]), 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: [2.69017314 2.68640231 2.68364687] Fitting Results: (array([ 2.67766337, 2.33251321, -96.09896833]), 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: [[1.8363593169031847, 1.8363593168979593], [1.8363593169008423], [1.8363593168924806], [1.8363593168939838], [1.8363593168949635]] Formation Energy Fits By Size: [[1.7122895134844907, 1.7123791417130294], [1.7123296936017092], [1.7124731067913357], [1.7124473230716135], [1.7124305340459074]] Relaxation Volume Fits By Size: [[2.681222593466503, 2.678960464636433], [2.6802084866049007], [2.6765888779597447], [2.6772396338285374], [2.677663372417356]] [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" 1.8363593168979593 "source-unit" "eV" "source-std-uncert-value" 2.9049165277735307e-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" 2.8553245961666107 "source-unit" "angstrom" } "host-b" { "source-value" 2.8553245961666107 "source-unit" "angstrom" } "host-c" { "source-value" 2.8553245961666107 "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" 4.122435100735639 "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" 2.8553245961666107 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8553245961666107 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8553245961666107 "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" 1.7123791417130294 "source-unit" "eV" "source-std-uncert-value" 9.400997011561352e-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" [ "bcc" ] } "host-a" { "source-value" 2.8553245961666107 "source-unit" "angstrom" } "host-b" { "source-value" 2.8553245961666107 "source-unit" "angstrom" } "host-c" { "source-value" 2.8553245961666107 "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" 4.122435100735639 "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" 2.8553245961666107 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8553245961666107 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8553245961666107 "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" 2.678960464636433 "source-unit" "angstrom^3" "source-std-uncert-value" 0.004196002262210525 } "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" 2.8553245961666107 "source-unit" "angstrom" } "host-b" { "source-value" 2.8553245961666107 "source-unit" "angstrom" } "host-c" { "source-value" 2.8553245961666107 "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" ] } } ]