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_BonnyCastinBullens_2013_FeW__MO_737567242631_000 [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: -1030.6087751839923 Energy of Unrelaxed Cell With Vacancy: -1030.6087751839923 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:41 -1024.649981* 0.3779 FIRE: 1 15:53:41 -1024.662344* 0.3501 FIRE: 2 15:53:41 -1024.683676* 0.2973 FIRE: 3 15:53:41 -1024.708478* 0.2249 FIRE: 4 15:53:41 -1024.731202* 0.1414 FIRE: 5 15:53:41 -1024.748302* 0.0985 FIRE: 6 15:53:41 -1024.758990* 0.0897 FIRE: 7 15:53:41 -1024.763985* 0.0665 FIRE: 8 15:53:41 -1024.764220* 0.0896 FIRE: 9 15:53:41 -1024.764609* 0.0873 FIRE: 10 15:53:41 -1024.765349* 0.0827 FIRE: 11 15:53:41 -1024.766365* 0.0759 FIRE: 12 15:53:41 -1024.767558* 0.0672 FIRE: 13 15:53:41 -1024.768812* 0.0568 FIRE: 14 15:53:41 -1024.770008* 0.0450 FIRE: 15 15:53:41 -1024.771041* 0.0322 FIRE: 16 15:53:41 -1024.771896* 0.0175 FIRE: 17 15:53:41 -1024.772424* 0.0118 FIRE: 18 15:53:41 -1024.772536* 0.0137 FIRE: 19 15:53:41 -1024.772546* 0.0135 FIRE: 20 15:53:41 -1024.772564* 0.0131 FIRE: 21 15:53:41 -1024.772591* 0.0124 FIRE: 22 15:53:41 -1024.772624* 0.0116 FIRE: 23 15:53:41 -1024.772662* 0.0106 FIRE: 24 15:53:41 -1024.772703* 0.0094 FIRE: 25 15:53:41 -1024.772744* 0.0080 FIRE: 26 15:53:41 -1024.772787* 0.0064 FIRE: 27 15:53:41 -1024.772829* 0.0046 FIRE: 28 15:53:41 -1024.772866* 0.0032 FIRE: 29 15:53:41 -1024.772892* 0.0025 FIRE: 30 15:53:41 -1024.772905* 0.0034 FIRE: 31 15:53:41 -1024.772904* 0.0042 FIRE: 32 15:53:41 -1024.772905* 0.0042 FIRE: 33 15:53:41 -1024.772906* 0.0041 FIRE: 34 15:53:41 -1024.772908* 0.0039 FIRE: 35 15:53:41 -1024.772911* 0.0037 FIRE: 36 15:53:41 -1024.772914* 0.0035 FIRE: 37 15:53:41 -1024.772917* 0.0032 FIRE: 38 15:53:41 -1024.772921* 0.0030 FIRE: 39 15:53:41 -1024.772924* 0.0026 FIRE: 40 15:53:41 -1024.772929* 0.0023 FIRE: 41 15:53:41 -1024.772932* 0.0018 FIRE: 42 15:53:41 -1024.772936* 0.0013 FIRE: 43 15:53:41 -1024.772938* 0.0008 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712048 Iterations: 557 Function evaluations: 940 Current VFE: 1.712047817693474 Energy of Supercell: -1030.6087751839923 Unrelaxed Cell Volume: 2909.889422599561 Current Relaxed Cell Volume: 2907.2154144142733 Current Relaxation Volume: 2.6740081852876756 Current Cell: [[1.42722493e+01 0.00000000e+00 0.00000000e+00] [1.30009195e-07 1.42722481e+01 0.00000000e+00] [1.48635257e-07 9.54611082e-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: 154 Function evaluations: 340 Current VFE: 1.7120292169254299 Energy of Supercell: -1030.6087751839923 Unrelaxed Cell Volume: 2909.889422599561 Current Relaxed Cell Volume: 2907.1988771993765 Current Relaxation Volume: 2.690545400184419 Current Cell: [[1.42722222e+01 0.00000000e+00 0.00000000e+00] [1.28188057e-07 1.42722214e+01 0.00000000e+00] [1.53016788e-07 9.69241628e-07 1.42722213e+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: 120 Function evaluations: 284 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:48 -1024.774311* 0.0009 FIRE: 1 15:53:48 -1024.774311* 0.0008 FIRE: 2 15:53:48 -1024.774311* 0.0006 FIRE: 3 15:53:48 -1024.774312* 0.0004 FIRE: 4 15:53:48 -1024.774312* 0.0003 FIRE: 5 15:53:48 -1024.774312* 0.0005 FIRE: 6 15:53:48 -1024.774312* 0.0006 FIRE: 7 15:53:48 -1024.774313* 0.0005 FIRE: 8 15:53:48 -1024.774313* 0.0004 FIRE: 9 15:53:48 -1024.774313* 0.0002 FIRE: 10 15:53:48 -1024.774313* 0.0002 FIRE: 11 15:53:48 -1024.774313* 0.0002 FIRE: 12 15:53:48 -1024.774313* 0.0002 FIRE: 13 15:53:48 -1024.774313* 0.0001 FIRE: 14 15:53:48 -1024.774313* 0.0001 FIRE: 15 15:53:48 -1024.774313* 0.0001 FIRE: 16 15:53:48 -1024.774313* 0.0000 FIRE: 17 15:53:48 -1024.774313* 0.0000 FIRE: 18 15:53:48 -1024.774313* 0.0001 FIRE: 19 15:53:48 -1024.774313* 0.0001 FIRE: 20 15:53:48 -1024.774313* 0.0001 Optimization terminated successfully. Current function value: 1.712027 Iterations: 201 Function evaluations: 462 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.7120272551662765 Vacancy Formation Energy (unrelaxed): 1.836359358200525 Unrelaxed Cell Volume: 2909.889422599561 Relaxed Cell Volume: 2907.1988771993765 Relaxation Volume: 2.690545400184419 Relaxed Cell Vector: [14.272218520147916, 1.2655650643540476e-07, 14.27221844013172, 1.548862777909705e-07, 9.950211659322985e-07, 14.272218920253286] Unrelaxed Cell Vector: [14.276623129844666, 0.0, 14.276623129844666, 0.0, 0.0, 14.276623129844666] Relaxed Cell: [[1.42722185e+01 0.00000000e+00 0.00000000e+00] [1.26556506e-07 1.42722184e+01 0.00000000e+00] [1.54886278e-07 9.95021166e-07 1.42722189e+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: -1780.8919635176223 Energy of Unrelaxed Cell With Vacancy: -1780.8919635176223 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:50 -1774.933169* 0.3779 FIRE: 1 15:53:50 -1774.945532* 0.3501 FIRE: 2 15:53:50 -1774.966864* 0.2973 FIRE: 3 15:53:50 -1774.991667* 0.2249 FIRE: 4 15:53:50 -1775.014391* 0.1414 FIRE: 5 15:53:50 -1775.031492* 0.0985 FIRE: 6 15:53:50 -1775.042182* 0.0897 FIRE: 7 15:53:50 -1775.047181* 0.0665 FIRE: 8 15:53:50 -1775.047419* 0.0896 FIRE: 9 15:53:50 -1775.047809* 0.0872 FIRE: 10 15:53:50 -1775.048550* 0.0826 FIRE: 11 15:53:50 -1775.049568* 0.0759 FIRE: 12 15:53:50 -1775.050765* 0.0672 FIRE: 13 15:53:50 -1775.052024* 0.0568 FIRE: 14 15:53:50 -1775.053230* 0.0450 FIRE: 15 15:53:50 -1775.054277* 0.0322 FIRE: 16 15:53:50 -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: 394 Function evaluations: 696 Current VFE: 1.7121467106269392 Energy of Supercell: -1780.8919635176223 Unrelaxed Cell Volume: 5028.288922252036 Current Relaxed Cell Volume: 5025.605687078211 Current Relaxation Volume: 2.683235173824869 Current Cell: [[ 1.71288997e+01 0.00000000e+00 0.00000000e+00] [-4.02732524e-08 1.71288996e+01 0.00000000e+00] [-2.54933369e-07 3.62809515e-07 1.71289003e+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: 134 Function evaluations: 313 Current VFE: 1.7121409631738516 Energy of Supercell: -1780.8919635176223 Unrelaxed Cell Volume: 5028.288922252036 Current Relaxed Cell Volume: 5025.602325106937 Current Relaxation Volume: 2.686597145098858 Current Cell: [[ 1.71288953e+01 0.00000000e+00 0.00000000e+00] [-3.95119057e-08 1.71288964e+01 0.00000000e+00] [-2.61800904e-07 3.70665179e-07 1.71288964e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:57 -1775.057387* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712141 Iterations: 105 Function evaluations: 274 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:58 -1775.057387* 0.0009 FIRE: 1 15:53:58 -1775.057388* 0.0009 FIRE: 2 15:53:58 -1775.057388* 0.0008 FIRE: 3 15:53:58 -1775.057389* 0.0006 FIRE: 4 15:53:58 -1775.057389* 0.0005 FIRE: 5 15:53:58 -1775.057390* 0.0003 FIRE: 6 15:53:58 -1775.057390* 0.0002 FIRE: 7 15:53:58 -1775.057391* 0.0001 FIRE: 8 15:53:58 -1775.057391* 0.0003 FIRE: 9 15:53:58 -1775.057391* 0.0003 FIRE: 10 15:53:58 -1775.057391* 0.0002 FIRE: 11 15:53:58 -1775.057391* 0.0002 FIRE: 12 15:53:58 -1775.057391* 0.0002 FIRE: 13 15:53:58 -1775.057391* 0.0002 FIRE: 14 15:53:58 -1775.057391* 0.0002 FIRE: 15 15:53:58 -1775.057391* 0.0002 FIRE: 16 15:53:58 -1775.057391* 0.0001 FIRE: 17 15:53:58 -1775.057391* 0.0001 FIRE: 18 15:53:58 -1775.057391* 0.0001 FIRE: 19 15:53:58 -1775.057391* 0.0000 FIRE: 20 15:53:58 -1775.057391* 0.0000 Optimization terminated successfully. Current function value: 1.712138 Iterations: 183 Function evaluations: 431 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.7121377426963136 Vacancy Formation Energy (unrelaxed): 1.8363593582007525 Unrelaxed Cell Volume: 5028.288922252036 Relaxed Cell Volume: 5025.602325106937 Relaxation Volume: 2.686597145098858 Relaxed Cell Vector: [17.128892729054066, -4.049726975672328e-08, 17.128892422869722, -2.681340875762575e-07, 3.6300216880256624e-07, 17.128893384803355] Unrelaxed Cell Vector: [17.1319477558136, 0.0, 17.1319477558136, 0.0, 0.0, 17.1319477558136] Relaxed Cell: [[ 1.71288927e+01 0.00000000e+00 0.00000000e+00] [-4.04972698e-08 1.71288924e+01 0.00000000e+00] [-2.68134088e-07 3.63002169e-07 1.71288934e+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: -2827.9904791034014 Energy of Unrelaxed Cell With Vacancy: -2827.9904791034014 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:01 -2822.031685* 0.3779 FIRE: 1 15:54:01 -2822.044048* 0.3501 FIRE: 2 15:54:01 -2822.065380* 0.2973 FIRE: 3 15:54:01 -2822.090182* 0.2249 FIRE: 4 15:54:01 -2822.112906* 0.1414 FIRE: 5 15:54:01 -2822.130008* 0.0985 FIRE: 6 15:54:01 -2822.140698* 0.0897 FIRE: 7 15:54:01 -2822.145697* 0.0665 FIRE: 8 15:54:01 -2822.145936* 0.0896 FIRE: 9 15:54:01 -2822.146325* 0.0872 FIRE: 10 15:54:01 -2822.147066* 0.0826 FIRE: 11 15:54:01 -2822.148085* 0.0759 FIRE: 12 15:54:01 -2822.149282* 0.0672 FIRE: 13 15:54:01 -2822.150541* 0.0568 FIRE: 14 15:54:01 -2822.151748* 0.0450 FIRE: 15 15:54:01 -2822.152797* 0.0322 FIRE: 16 15:54:01 -2822.153676* 0.0175 FIRE: 17 15:54:01 -2822.154248* 0.0119 FIRE: 18 15:54:01 -2822.154433* 0.0137 FIRE: 19 15:54:01 -2822.154445* 0.0135 FIRE: 20 15:54:01 -2822.154468* 0.0130 FIRE: 21 15:54:01 -2822.154501* 0.0124 FIRE: 22 15:54:01 -2822.154542* 0.0115 FIRE: 23 15:54:01 -2822.154591* 0.0105 FIRE: 24 15:54:01 -2822.154643* 0.0094 FIRE: 25 15:54:01 -2822.154699* 0.0081 FIRE: 26 15:54:01 -2822.154760* 0.0065 FIRE: 27 15:54:01 -2822.154824* 0.0047 FIRE: 28 15:54:01 -2822.154889* 0.0038 FIRE: 29 15:54:01 -2822.154949* 0.0030 FIRE: 30 15:54:01 -2822.155002* 0.0040 FIRE: 31 15:54:01 -2822.155047* 0.0048 FIRE: 32 15:54:01 -2822.155088* 0.0057 FIRE: 33 15:54:01 -2822.155130* 0.0062 FIRE: 34 15:54:01 -2822.155177* 0.0059 FIRE: 35 15:54:01 -2822.155227* 0.0046 FIRE: 36 15:54:01 -2822.155269* 0.0024 FIRE: 37 15:54:01 -2822.155286* 0.0027 FIRE: 38 15:54:01 -2822.155287* 0.0026 FIRE: 39 15:54:01 -2822.155289* 0.0025 FIRE: 40 15:54:01 -2822.155292* 0.0023 FIRE: 41 15:54:01 -2822.155296* 0.0020 FIRE: 42 15:54:01 -2822.155300* 0.0017 FIRE: 43 15:54:01 -2822.155304* 0.0013 FIRE: 44 15:54:01 -2822.155307* 0.0013 FIRE: 45 15:54:01 -2822.155310* 0.0011 FIRE: 46 15:54:01 -2822.155312* 0.0009 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712234 Iterations: 313 Function evaluations: 591 Current VFE: 1.7122338282056262 Energy of Supercell: -2827.9904791034014 Unrelaxed Cell Volume: 7984.736575613202 Current Relaxed Cell Volume: 7982.056057347336 Current Relaxation Volume: 2.68051826586634 Current Cell: [[1.99850357e+01 0.00000000e+00 0.00000000e+00] [3.06037420e-05 1.99850360e+01 0.00000000e+00] [4.21613910e-05 3.66424754e-05 1.99850349e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:06 -2822.155810* 0.0013 FIRE: 1 15:54:06 -2822.155811* 0.0013 FIRE: 2 15:54:06 -2822.155812* 0.0012 FIRE: 3 15:54:07 -2822.155813* 0.0011 FIRE: 4 15:54:07 -2822.155814* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712230 Iterations: 285 Function evaluations: 541 Current VFE: 1.712230026962061 Energy of Supercell: -2827.9904791034014 Unrelaxed Cell Volume: 7984.736575613202 Current Relaxed Cell Volume: 7982.053311037673 Current Relaxation Volume: 2.6832645755293925 Current Cell: [[1.99850325e+01 0.00000000e+00 0.00000000e+00] [6.10355076e-07 1.99850320e+01 0.00000000e+00] [1.72160924e-07 1.57788453e-07 1.99850351e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:11 -2822.155814* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712230 Iterations: 128 Function evaluations: 297 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:14 -2822.155814* 0.0009 FIRE: 1 15:54:14 -2822.155814* 0.0008 FIRE: 2 15:54:14 -2822.155814* 0.0008 FIRE: 3 15:54:14 -2822.155815* 0.0006 FIRE: 4 15:54:14 -2822.155815* 0.0005 FIRE: 5 15:54:14 -2822.155816* 0.0003 FIRE: 6 15:54:14 -2822.155816* 0.0002 FIRE: 7 15:54:14 -2822.155816* 0.0001 FIRE: 8 15:54:14 -2822.155817* 0.0001 FIRE: 9 15:54:14 -2822.155817* 0.0002 FIRE: 10 15:54:14 -2822.155817* 0.0002 FIRE: 11 15:54:14 -2822.155817* 0.0002 FIRE: 12 15:54:14 -2822.155817* 0.0002 FIRE: 13 15:54:14 -2822.155817* 0.0002 FIRE: 14 15:54:14 -2822.155817* 0.0002 FIRE: 15 15:54:14 -2822.155817* 0.0002 FIRE: 16 15:54:14 -2822.155817* 0.0001 FIRE: 17 15:54:14 -2822.155817* 0.0001 FIRE: 18 15:54:14 -2822.155817* 0.0001 FIRE: 19 15:54:14 -2822.155817* 0.0000 FIRE: 20 15:54:14 -2822.155817* 0.0000 Optimization terminated successfully. Current function value: 1.712227 Iterations: 184 Function evaluations: 436 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.7122271220182483 Vacancy Formation Energy (unrelaxed): 1.8363593581952955 Unrelaxed Cell Volume: 7984.736575613202 Relaxed Cell Volume: 7982.053311037673 Relaxation Volume: 2.6832645755293925 Relaxed Cell Vector: [19.985029420266425, 6.311880347053169e-07, 19.985030077605515, 1.7315044580670347e-07, 1.619668354244235e-07, 19.985029165011646] Unrelaxed Cell Vector: [19.98727238178253, 0.0, 19.98727238178253, 0.0, 0.0, 19.98727238178253] Relaxed Cell: [[1.99850294e+01 0.00000000e+00 0.00000000e+00] [6.31188035e-07 1.99850301e+01 0.00000000e+00] [1.73150446e-07 1.61966835e-07 1.99850292e+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: [1.836359358200525, 1.8363593582007525, 1.8363593581952955] Formation Energy By Size: [1.7120272551662765, 1.7121377426963136, 1.7122271220182483] Relaxation Volume By Size: [2.690545400184419, 2.686597145098858, 2.6832645755293925] [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, -6.75484834e-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, -0.03278201]), 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: [2.6905454 2.68659715] Fitting Results: (array([2.68117372, 1.1714603 ]), 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, 3.18327512e-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, -0.05214122]), 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: [2.68659715 2.68326458] Fitting Results: (array([2.67759658, 1.94412137]), 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, 8.76132953e-10]), array([8.78599251e-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, -0.0384013 ]), array([3.11567321e-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: [2.6905454 2.68659715 2.68326458] Fitting Results: (array([2.6795701 , 1.39573599]), array([4.96312036e-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, 2.06190456e-08, -8.41643106e-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([ 1.7124731 , -0.15597001, 0.50119705]), 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: [2.6905454 2.68659715 2.68326458] Fitting Results: (array([ 2.67384636, 6.08811641, -20.00368282]), 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, 1.11370846e-08, -1.97302723e-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: [1.71202726 1.71213774 1.71222712] Fitting Results: (array([ 1.71244732, -0.09950509, 1.17493439]), 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: [2.6905454 2.68659715 2.68326458] Fitting Results: (array([ 2.67487541, 3.83449917, -46.8937613 ]), 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, 8.00755773e-09, -6.39373574e-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, -0.08086881, 3.80745885]), 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: [2.6905454 2.68659715 2.68326458] Fitting Results: (array([ 2.67554547, 3.09069146, -151.96258469]), 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: [[1.8363593582010653, 1.836359358186015], [1.8363593581943183], [1.8363593581702353], [1.8363593581745652], [1.8363593581773852]] Formation Energy Fits By Size: [[1.7122895112815295, 1.7123791372429562], [1.712329690382407], [1.7124730999444517], [1.712447316876919], [1.712430528275885]] Relaxation Volume Fits By Size: [[2.681173717783528, 2.6775965831907733], [2.679570097031621], [2.6738463614403063], [2.674875410404605], [2.675545473905939]] [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" 1.836359358186015 "source-unit" "eV" "source-std-uncert-value" 2.9049438126522747e-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" 4.122435100735641 "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" 1.7123791372429562 "source-unit" "eV" "source-std-uncert-value" 9.400759528300222e-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" 4.122435100735641 "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" 2.6775965831907733 "source-unit" "angstrom^3" "source-std-uncert-value" 0.005783178528404301 } "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" ] } } ]