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 EAM_Dynamo_BonnyPasianotMalerba_2009_FeNi__MO_267721408934_005 [2.855324625968933] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.27662313 0. 0. ] [ 0. 14.27662313 0. ] [ 0. 0. 14.27662313]] Unrelaxed Cell Vector: [14.276623129844666, 0.0, 14.276623129844666, 0.0, 0.0, 14.276623129844666] Unrelaxed Cell Energy: -1030.6087751838763 Energy of Unrelaxed Cell With Vacancy: -1030.6087751838763 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:42 -1024.649981* 0.3779 FIRE: 1 15:53:42 -1024.662344* 0.3501 FIRE: 2 15:53:42 -1024.683676* 0.2973 FIRE: 3 15:53:42 -1024.708478* 0.2249 FIRE: 4 15:53:42 -1024.731202* 0.1414 FIRE: 5 15:53:42 -1024.748302* 0.0985 FIRE: 6 15:53:42 -1024.758990* 0.0897 FIRE: 7 15:53:42 -1024.763985* 0.0665 FIRE: 8 15:53:42 -1024.764220* 0.0896 FIRE: 9 15:53:42 -1024.764609* 0.0873 FIRE: 10 15:53:42 -1024.765349* 0.0827 FIRE: 11 15:53:42 -1024.766365* 0.0759 FIRE: 12 15:53:42 -1024.767558* 0.0672 FIRE: 13 15:53:42 -1024.768812* 0.0568 FIRE: 14 15:53:42 -1024.770008* 0.0450 FIRE: 15 15:53:42 -1024.771041* 0.0322 FIRE: 16 15:53:42 -1024.771896* 0.0175 FIRE: 17 15:53:42 -1024.772424* 0.0118 FIRE: 18 15:53:42 -1024.772536* 0.0137 FIRE: 19 15:53:42 -1024.772546* 0.0135 FIRE: 20 15:53:42 -1024.772564* 0.0131 FIRE: 21 15:53:42 -1024.772591* 0.0124 FIRE: 22 15:53:42 -1024.772624* 0.0116 FIRE: 23 15:53:42 -1024.772662* 0.0106 FIRE: 24 15:53:42 -1024.772703* 0.0094 FIRE: 25 15:53:42 -1024.772744* 0.0080 FIRE: 26 15:53:42 -1024.772787* 0.0064 FIRE: 27 15:53:42 -1024.772829* 0.0046 FIRE: 28 15:53:42 -1024.772866* 0.0032 FIRE: 29 15:53:42 -1024.772892* 0.0025 FIRE: 30 15:53:42 -1024.772905* 0.0034 FIRE: 31 15:53:42 -1024.772904* 0.0042 FIRE: 32 15:53:42 -1024.772905* 0.0042 FIRE: 33 15:53:42 -1024.772906* 0.0041 FIRE: 34 15:53:42 -1024.772908* 0.0039 FIRE: 35 15:53:42 -1024.772911* 0.0037 FIRE: 36 15:53:42 -1024.772914* 0.0035 FIRE: 37 15:53:42 -1024.772917* 0.0032 FIRE: 38 15:53:42 -1024.772921* 0.0030 FIRE: 39 15:53:42 -1024.772924* 0.0026 FIRE: 40 15:53:42 -1024.772929* 0.0023 FIRE: 41 15:53:42 -1024.772932* 0.0018 FIRE: 42 15:53:42 -1024.772936* 0.0013 FIRE: 43 15:53:42 -1024.772938* 0.0008 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712048 Iterations: 466 Function evaluations: 826 Current VFE: 1.7120478173715128 Energy of Supercell: -1030.6087751838763 Unrelaxed Cell Volume: 2909.889422599561 Current Relaxed Cell Volume: 2907.215387674603 Current Relaxation Volume: 2.6740349249580504 Current Cell: [[1.42722485e+01 0.00000000e+00 0.00000000e+00] [1.34289927e-07 1.42722487e+01 0.00000000e+00] [3.19696061e-07 7.65449199e-07 1.42722487e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:46 -1024.774292* 0.0033 FIRE: 1 15:53:46 -1024.774294* 0.0031 FIRE: 2 15:53:46 -1024.774297* 0.0026 FIRE: 3 15:53:46 -1024.774300* 0.0020 FIRE: 4 15:53:46 -1024.774303* 0.0013 FIRE: 5 15:53:46 -1024.774306* 0.0013 FIRE: 6 15:53:46 -1024.774309* 0.0010 FIRE: 7 15:53:46 -1024.774311* 0.0009 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712029 Iterations: 150 Function evaluations: 332 Current VFE: 1.7120292167392108 Energy of Supercell: -1030.6087751838763 Unrelaxed Cell Volume: 2909.889422599561 Current Relaxed Cell Volume: 2907.199127251291 Current Relaxation Volume: 2.690295348269956 Current Cell: [[1.42722221e+01 0.00000000e+00 0.00000000e+00] [1.36298431e-07 1.42722220e+01 0.00000000e+00] [3.25810666e-07 7.55576292e-07 1.42722220e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:47 -1024.774311* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712029 Iterations: 118 Function evaluations: 275 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:49 -1024.774311* 0.0009 FIRE: 1 15:53:49 -1024.774311* 0.0008 FIRE: 2 15:53:49 -1024.774311* 0.0006 FIRE: 3 15:53:49 -1024.774312* 0.0004 FIRE: 4 15:53:49 -1024.774312* 0.0003 FIRE: 5 15:53:49 -1024.774312* 0.0005 FIRE: 6 15:53:49 -1024.774312* 0.0006 FIRE: 7 15:53:49 -1024.774313* 0.0005 FIRE: 8 15:53:49 -1024.774313* 0.0004 FIRE: 9 15:53:49 -1024.774313* 0.0002 FIRE: 10 15:53:49 -1024.774313* 0.0002 FIRE: 11 15:53:49 -1024.774313* 0.0002 FIRE: 12 15:53:49 -1024.774313* 0.0002 FIRE: 13 15:53:49 -1024.774313* 0.0001 FIRE: 14 15:53:49 -1024.774313* 0.0001 FIRE: 15 15:53:49 -1024.774313* 0.0001 FIRE: 16 15:53:49 -1024.774313* 0.0000 FIRE: 17 15:53:49 -1024.774313* 0.0000 FIRE: 18 15:53:49 -1024.774313* 0.0001 FIRE: 19 15:53:49 -1024.774313* 0.0001 FIRE: 20 15:53:49 -1024.774313* 0.0001 Optimization terminated successfully. Current function value: 1.712027 Iterations: 196 Function evaluations: 442 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.712027254988243 Vacancy Formation Energy (unrelaxed): 1.8363593582014346 Unrelaxed Cell Volume: 2909.889422599561 Relaxed Cell Volume: 2907.199127251291 Relaxation Volume: 2.690295348269956 Relaxed Cell Vector: [14.272218634241769, 1.4022176357265633e-07, 14.272218884887778, 3.3456827594935924e-07, 7.451239650604333e-07, 14.272218148569985] Unrelaxed Cell Vector: [14.276623129844666, 0.0, 14.276623129844666, 0.0, 0.0, 14.276623129844666] Relaxed Cell: [[1.42722186e+01 0.00000000e+00 0.00000000e+00] [1.40221764e-07 1.42722189e+01 0.00000000e+00] [3.34568276e-07 7.45123965e-07 1.42722181e+01]] Unrelaxed Cell: [[14.27662313 0. 0. ] [ 0. 14.27662313 0. ] [ 0. 0. 14.27662313]] Supercell Size: 6 Unrelaxed Cell: [[17.13194776 0. 0. ] [ 0. 17.13194776 0. ] [ 0. 0. 17.13194776]] Unrelaxed Cell Vector: [17.1319477558136, 0.0, 17.1319477558136, 0.0, 0.0, 17.1319477558136] Unrelaxed Cell Energy: -1780.8919635173206 Energy of Unrelaxed Cell With Vacancy: -1780.8919635173206 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:51 -1774.933169* 0.3779 FIRE: 1 15:53:51 -1774.945532* 0.3501 FIRE: 2 15:53:51 -1774.966864* 0.2973 FIRE: 3 15:53:51 -1774.991667* 0.2249 FIRE: 4 15:53:51 -1775.014391* 0.1414 FIRE: 5 15:53:51 -1775.031492* 0.0985 FIRE: 6 15:53:51 -1775.042182* 0.0897 FIRE: 7 15:53:51 -1775.047181* 0.0665 FIRE: 8 15:53:51 -1775.047419* 0.0896 FIRE: 9 15:53:51 -1775.047809* 0.0872 FIRE: 10 15:53:51 -1775.048550* 0.0826 FIRE: 11 15:53:51 -1775.049568* 0.0759 FIRE: 12 15:53:51 -1775.050765* 0.0672 FIRE: 13 15:53:51 -1775.052024* 0.0568 FIRE: 14 15:53:51 -1775.053230* 0.0450 FIRE: 15 15:53:51 -1775.054277* 0.0322 FIRE: 16 15:53:51 -1775.055154* 0.0175 FIRE: 17 15:53:51 -1775.055721* 0.0119 FIRE: 18 15:53:51 -1775.055897* 0.0137 FIRE: 19 15:53:51 -1775.055908* 0.0135 FIRE: 20 15:53:51 -1775.055930* 0.0130 FIRE: 21 15:53:51 -1775.055962* 0.0124 FIRE: 22 15:53:51 -1775.056002* 0.0116 FIRE: 23 15:53:51 -1775.056049* 0.0105 FIRE: 24 15:53:51 -1775.056099* 0.0094 FIRE: 25 15:53:51 -1775.056152* 0.0081 FIRE: 26 15:53:51 -1775.056210* 0.0065 FIRE: 27 15:53:51 -1775.056269* 0.0046 FIRE: 28 15:53:51 -1775.056328* 0.0036 FIRE: 29 15:53:51 -1775.056380* 0.0029 FIRE: 30 15:53:51 -1775.056422* 0.0039 FIRE: 31 15:53:51 -1775.056453* 0.0047 FIRE: 32 15:53:51 -1775.056476* 0.0056 FIRE: 33 15:53:51 -1775.056496* 0.0061 FIRE: 34 15:53:51 -1775.056519* 0.0057 FIRE: 35 15:53:51 -1775.056542* 0.0044 FIRE: 36 15:53:51 -1775.056558* 0.0023 FIRE: 37 15:53:51 -1775.056556* 0.0024 FIRE: 38 15:53:51 -1775.056557* 0.0023 FIRE: 39 15:53:51 -1775.056560* 0.0022 FIRE: 40 15:53:51 -1775.056564* 0.0020 FIRE: 41 15:53:51 -1775.056569* 0.0018 FIRE: 42 15:53:51 -1775.056574* 0.0015 FIRE: 43 15:53:51 -1775.056579* 0.0015 FIRE: 44 15:53:51 -1775.056583* 0.0014 FIRE: 45 15:53:51 -1775.056587* 0.0012 FIRE: 46 15:53:51 -1775.056591* 0.0010 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712147 Iterations: 311 Function evaluations: 580 Current VFE: 1.7121467164708974 Energy of Supercell: -1780.8919635173206 Unrelaxed Cell Volume: 5028.288922252036 Current Relaxed Cell Volume: 5025.60555932203 Current Relaxation Volume: 2.6833629300062967 Current Cell: [[1.71289013e+01 0.00000000e+00 0.00000000e+00] [4.68580014e-06 1.71288978e+01 0.00000000e+00] [2.82836276e-05 1.14723146e-05 1.71289000e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:55 -1775.057382* 0.0018 FIRE: 1 15:53:55 -1775.057383* 0.0017 FIRE: 2 15:53:55 -1775.057384* 0.0015 FIRE: 3 15:53:55 -1775.057386* 0.0013 FIRE: 4 15:53:55 -1775.057387* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712141 Iterations: 273 Function evaluations: 498 Current VFE: 1.7121409637604756 Energy of Supercell: -1780.8919635173206 Unrelaxed Cell Volume: 5028.288922252036 Current Relaxed Cell Volume: 5025.602274272594 Current Relaxation Volume: 2.6866479794425686 Current Cell: [[1.71288950e+01 0.00000000e+00 0.00000000e+00] [1.01038044e-05 1.71288963e+01 0.00000000e+00] [6.58638674e-07 2.91073529e-06 1.71288966e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:58 -1775.057387* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712141 Iterations: 164 Function evaluations: 356 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:00 -1775.057387* 0.0009 FIRE: 1 15:54:00 -1775.057388* 0.0009 FIRE: 2 15:54:00 -1775.057388* 0.0008 FIRE: 3 15:54:00 -1775.057389* 0.0006 FIRE: 4 15:54:00 -1775.057389* 0.0005 FIRE: 5 15:54:00 -1775.057390* 0.0003 FIRE: 6 15:54:00 -1775.057390* 0.0002 FIRE: 7 15:54:00 -1775.057391* 0.0001 FIRE: 8 15:54:00 -1775.057391* 0.0003 FIRE: 9 15:54:00 -1775.057391* 0.0003 FIRE: 10 15:54:00 -1775.057391* 0.0002 FIRE: 11 15:54:00 -1775.057391* 0.0002 FIRE: 12 15:54:00 -1775.057391* 0.0002 FIRE: 13 15:54:00 -1775.057391* 0.0002 FIRE: 14 15:54:00 -1775.057391* 0.0002 FIRE: 15 15:54:00 -1775.057391* 0.0002 FIRE: 16 15:54:00 -1775.057391* 0.0001 FIRE: 17 15:54:00 -1775.057391* 0.0001 FIRE: 18 15:54:00 -1775.057391* 0.0001 FIRE: 19 15:54:00 -1775.057391* 0.0000 FIRE: 20 15:54:00 -1775.057391* 0.0000 Optimization terminated successfully. Current function value: 1.712138 Iterations: 205 Function evaluations: 453 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.7121377432242753 Vacancy Formation Energy (unrelaxed): 1.836359358200525 Unrelaxed Cell Volume: 5028.288922252036 Relaxed Cell Volume: 5025.602274272594 Relaxation Volume: 2.6866479794425686 Relaxed Cell Vector: [17.128892346395116, 9.764294994107585e-06, 17.128892514549715, 6.811537187701191e-07, 2.9765107549886247e-06, 17.128892977437136] Unrelaxed Cell Vector: [17.1319477558136, 0.0, 17.1319477558136, 0.0, 0.0, 17.1319477558136] Relaxed Cell: [[1.71288923e+01 0.00000000e+00 0.00000000e+00] [9.76429499e-06 1.71288925e+01 0.00000000e+00] [6.81153719e-07 2.97651075e-06 1.71288930e+01]] Unrelaxed Cell: [[17.13194776 0. 0. ] [ 0. 17.13194776 0. ] [ 0. 0. 17.13194776]] Supercell Size: 7 Unrelaxed Cell: [[19.98727238 0. 0. ] [ 0. 19.98727238 0. ] [ 0. 0. 19.98727238]] Unrelaxed Cell Vector: [19.98727238178253, 0.0, 19.98727238178253, 0.0, 0.0, 19.98727238178253] Unrelaxed Cell Energy: -2827.990479102917 Energy of Unrelaxed Cell With Vacancy: -2827.990479102917 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:03 -2822.031685* 0.3779 FIRE: 1 15:54:03 -2822.044048* 0.3501 FIRE: 2 15:54:03 -2822.065380* 0.2973 FIRE: 3 15:54:03 -2822.090182* 0.2249 FIRE: 4 15:54:03 -2822.112906* 0.1414 FIRE: 5 15:54:03 -2822.130008* 0.0985 FIRE: 6 15:54:03 -2822.140698* 0.0897 FIRE: 7 15:54:03 -2822.145697* 0.0665 FIRE: 8 15:54:03 -2822.145936* 0.0896 FIRE: 9 15:54:03 -2822.146325* 0.0872 FIRE: 10 15:54:03 -2822.147066* 0.0826 FIRE: 11 15:54:03 -2822.148085* 0.0759 FIRE: 12 15:54:03 -2822.149282* 0.0672 FIRE: 13 15:54:03 -2822.150541* 0.0568 FIRE: 14 15:54:03 -2822.151748* 0.0450 FIRE: 15 15:54:03 -2822.152797* 0.0322 FIRE: 16 15:54:03 -2822.153676* 0.0175 FIRE: 17 15:54:03 -2822.154248* 0.0119 FIRE: 18 15:54:03 -2822.154433* 0.0137 FIRE: 19 15:54:03 -2822.154445* 0.0135 FIRE: 20 15:54:03 -2822.154468* 0.0130 FIRE: 21 15:54:04 -2822.154501* 0.0124 FIRE: 22 15:54:04 -2822.154542* 0.0115 FIRE: 23 15:54:04 -2822.154591* 0.0105 FIRE: 24 15:54:04 -2822.154643* 0.0094 FIRE: 25 15:54:04 -2822.154699* 0.0081 FIRE: 26 15:54:04 -2822.154760* 0.0065 FIRE: 27 15:54:04 -2822.154824* 0.0047 FIRE: 28 15:54:04 -2822.154889* 0.0038 FIRE: 29 15:54:04 -2822.154949* 0.0030 FIRE: 30 15:54:04 -2822.155002* 0.0040 FIRE: 31 15:54:04 -2822.155047* 0.0048 FIRE: 32 15:54:04 -2822.155088* 0.0057 FIRE: 33 15:54:04 -2822.155130* 0.0062 FIRE: 34 15:54:04 -2822.155177* 0.0059 FIRE: 35 15:54:04 -2822.155227* 0.0046 FIRE: 36 15:54:04 -2822.155269* 0.0024 FIRE: 37 15:54:04 -2822.155286* 0.0027 FIRE: 38 15:54:04 -2822.155287* 0.0026 FIRE: 39 15:54:04 -2822.155289* 0.0025 FIRE: 40 15:54:04 -2822.155292* 0.0023 FIRE: 41 15:54:04 -2822.155296* 0.0020 FIRE: 42 15:54:04 -2822.155300* 0.0017 FIRE: 43 15:54:04 -2822.155304* 0.0013 FIRE: 44 15:54:04 -2822.155307* 0.0013 FIRE: 45 15:54:04 -2822.155310* 0.0011 FIRE: 46 15:54:04 -2822.155312* 0.0009 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712234 Iterations: 255 Function evaluations: 510 Current VFE: 1.7122338308126928 Energy of Supercell: -2827.990479102917 Unrelaxed Cell Volume: 7984.736575613202 Current Relaxed Cell Volume: 7982.056451202839 Current Relaxation Volume: 2.6801244103635327 Current Cell: [[1.99850360e+01 0.00000000e+00 0.00000000e+00] [4.38884229e-05 1.99850350e+01 0.00000000e+00] [3.96126837e-05 3.08219474e-05 1.99850365e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:08 -2822.155810* 0.0013 FIRE: 1 15:54:08 -2822.155811* 0.0013 FIRE: 2 15:54:08 -2822.155812* 0.0012 FIRE: 3 15:54:08 -2822.155813* 0.0011 FIRE: 4 15:54:08 -2822.155814* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712230 Iterations: 225 Function evaluations: 444 Current VFE: 1.7122300268806612 Energy of Supercell: -2827.990479102917 Unrelaxed Cell Volume: 7984.736575613202 Current Relaxed Cell Volume: 7982.053250488077 Current Relaxation Volume: 2.6833251251255206 Current Cell: [[ 1.99850336e+01 0.00000000e+00 0.00000000e+00] [ 1.99703196e-07 1.99850329e+01 0.00000000e+00] [-5.70633077e-07 3.10786985e-08 1.99850330e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:13 -2822.155814* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712230 Iterations: 105 Function evaluations: 259 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:15 -2822.155814* 0.0009 FIRE: 1 15:54:15 -2822.155814* 0.0008 FIRE: 2 15:54:15 -2822.155814* 0.0008 FIRE: 3 15:54:15 -2822.155815* 0.0006 FIRE: 4 15:54:15 -2822.155815* 0.0005 FIRE: 5 15:54:15 -2822.155816* 0.0003 FIRE: 6 15:54:15 -2822.155816* 0.0002 FIRE: 7 15:54:15 -2822.155816* 0.0001 FIRE: 8 15:54:15 -2822.155817* 0.0001 FIRE: 9 15:54:15 -2822.155817* 0.0002 FIRE: 10 15:54:15 -2822.155817* 0.0002 FIRE: 11 15:54:15 -2822.155817* 0.0002 FIRE: 12 15:54:15 -2822.155817* 0.0002 FIRE: 13 15:54:15 -2822.155817* 0.0002 FIRE: 14 15:54:15 -2822.155817* 0.0002 FIRE: 15 15:54:15 -2822.155817* 0.0002 FIRE: 16 15:54:15 -2822.155817* 0.0001 FIRE: 17 15:54:15 -2822.155817* 0.0001 FIRE: 18 15:54:15 -2822.155817* 0.0001 FIRE: 19 15:54:15 -2822.155817* 0.0000 FIRE: 20 15:54:15 -2822.155817* 0.0000 Optimization terminated successfully. Current function value: 1.712227 Iterations: 208 Function evaluations: 470 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.7122271218904643 Vacancy Formation Energy (unrelaxed): 1.8363593581975692 Unrelaxed Cell Volume: 7984.736575613202 Relaxed Cell Volume: 7982.053250488077 Relaxation Volume: 2.6833251251255206 Relaxed Cell Vector: [19.985030183685165, 2.015886667799381e-07, 19.985029872545418, -5.902598467876542e-07, 3.2167437920137777e-08, 19.985028797595547] Unrelaxed Cell Vector: [19.98727238178253, 0.0, 19.98727238178253, 0.0, 0.0, 19.98727238178253] Relaxed Cell: [[ 1.99850302e+01 0.00000000e+00 0.00000000e+00] [ 2.01588667e-07 1.99850299e+01 0.00000000e+00] [-5.90259847e-07 3.21674379e-08 1.99850288e+01]] Unrelaxed Cell: [[19.98727238 0. 0. ] [ 0. 19.98727238 0. ] [ 0. 0. 19.98727238]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.8363593582014346, 1.836359358200525, 1.8363593581975692] Formation Energy By Size: [1.712027254988243, 1.7121377432242753, 1.7122271218904643] Relaxation Volume By Size: [2.690295348269956, 2.6866479794425686, 2.6833251251255206] [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: [1.83635936 1.83635936] Fitting Results: (array([1.83635936e+00, 2.69728082e-10]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.71202725 1.71213774] Fitting Results: (array([ 1.71228951, -0.03278222]), 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: [2.69029535 2.68664798] Fitting Results: (array([2.68163786, 1.08218636]), 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: [1.83635936 1.83635936] Fitting Results: (array([1.83635936e+00, 1.72454117e-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, -0.05214084]), 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: [2.68664798 2.68332513] Fitting Results: (array([2.67767366, 1.93845378]), 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: [1.83635936 1.83635936 1.83635936] Fitting Results: (array([1.83635936e+00, 6.91987370e-10]), array([1.75895681e-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: [1.71202725 1.71213774 1.71222712] Fitting Results: (array([ 1.71232969, -0.03840133]), array([3.11548265e-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: [2.69029535 2.68664798 2.68332513] Fitting Results: (array([2.67986072, 1.33072996]), array([6.0953071e-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: [1.83635936 1.83635936 1.83635936] Fitting Results: (array([ 1.83635936e+00, 9.52570266e-09, -3.76582508e-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: [1.71202725 1.71213774 1.71222712] Fitting Results: (array([ 1.7124731 , -0.15596645, 0.50118172]), 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: [2.69029535 2.68664798 2.68332513] Fitting Results: (array([ 2.67351764, 6.53085284, -22.16819597]), 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: [1.83635936 1.83635936 1.83635936] Fitting Results: (array([ 1.83635936e+00, 5.28311974e-09, -8.82805952e-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: [1.71202725 1.71213774 1.71222712] Fitting Results: (array([ 1.71244731, -0.09950326, 1.17489846]), 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: [2.69029535 2.68664798 2.68332513] Fitting Results: (array([ 2.67465804, 4.0333813 , -51.96793509]), 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: [1.83635936 1.83635936 1.83635936] Fitting Results: (array([ 1.83635936e+00, 3.88285273e-09, -2.86079578e-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: [1.71202725 1.71213774 1.71222712] Fitting Results: (array([ 1.71243053, -0.08086755, 3.80734241]), 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: [2.69029535 2.68664798 2.68332513] Fitting Results: (array([ 2.67540061, 3.20908933, -168.40580746]), 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: [[1.8363593581992763, 1.836359358192542], [1.8363593581962576], [1.8363593581854816], [1.836359358187419], [1.836359358188681]] Formation Energy Fits By Size: [[1.7122895127792652, 1.7123791359998886], [1.712329690651447], [1.7124730958279604], [1.7124473135488858], [1.7124305254612553]] Relaxation Volume Fits By Size: [[2.6816378574269266, 2.6776736563658172], [2.679860715717134], [2.6735176391243307], [2.6746580370854445], [2.6754006052986683]] [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" 1.836359358192542 "source-unit" "eV" "source-std-uncert-value" 2.904990196847788e-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" 2.855324625968933 "source-unit" "angstrom" } "host-b" { "source-value" 2.855324625968933 "source-unit" "angstrom" } "host-c" { "source-value" 2.855324625968933 "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" 4.122435100735198 "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" 2.855324625968933 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.855324625968933 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.855324625968933 "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" 1.7123791359998886 "source-unit" "eV" "source-std-uncert-value" 9.400472466492231e-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" 2.855324625968933 "source-unit" "angstrom" } "host-b" { "source-value" 2.855324625968933 "source-unit" "angstrom" } "host-c" { "source-value" 2.855324625968933 "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" 4.122435100735198 "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" 2.855324625968933 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.855324625968933 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.855324625968933 "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" 2.6776736563658172 "source-unit" "angstrom^3" "source-std-uncert-value" 0.005955466960950563 } "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" 2.855324625968933 "source-unit" "angstrom" } "host-b" { "source-value" 2.855324625968933 "source-unit" "angstrom" } "host-c" { "source-value" 2.855324625968933 "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" ] } } ]