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_MendelevHanSrolovitz_2003_Fe__MO_807997826449_000 [2.855324894189835] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.27662447 0. 0. ] [ 0. 14.27662447 0. ] [ 0. 0. 14.27662447]] Unrelaxed Cell Vector: [14.276624470949175, 0.0, 14.276624470949175, 0.0, 0.0, 14.276624470949175] Unrelaxed Cell Energy: -1030.6087755155131 Energy of Unrelaxed Cell With Vacancy: -1030.6087755155131 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:57:57 -1024.649981* 0.3779 FIRE: 1 15:57:57 -1024.662344* 0.3501 FIRE: 2 15:57:57 -1024.683676* 0.2973 FIRE: 3 15:57:57 -1024.708478* 0.2249 FIRE: 4 15:57:57 -1024.731202* 0.1414 FIRE: 5 15:57:57 -1024.748302* 0.0985 FIRE: 6 15:57:57 -1024.758989* 0.0897 FIRE: 7 15:57:57 -1024.763985* 0.0665 FIRE: 8 15:57:57 -1024.764220* 0.0896 FIRE: 9 15:57:57 -1024.764609* 0.0873 FIRE: 10 15:57:57 -1024.765349* 0.0827 FIRE: 11 15:57:57 -1024.766365* 0.0759 FIRE: 12 15:57:57 -1024.767558* 0.0672 FIRE: 13 15:57:57 -1024.768811* 0.0568 FIRE: 14 15:57:57 -1024.770008* 0.0450 FIRE: 15 15:57:57 -1024.771041* 0.0322 FIRE: 16 15:57:57 -1024.771895* 0.0175 FIRE: 17 15:57:57 -1024.772423* 0.0118 FIRE: 18 15:57:57 -1024.772535* 0.0137 FIRE: 19 15:57:57 -1024.772545* 0.0135 FIRE: 20 15:57:57 -1024.772564* 0.0131 FIRE: 21 15:57:57 -1024.772590* 0.0124 FIRE: 22 15:57:57 -1024.772624* 0.0116 FIRE: 23 15:57:57 -1024.772661* 0.0106 FIRE: 24 15:57:57 -1024.772702* 0.0094 FIRE: 25 15:57:57 -1024.772743* 0.0080 FIRE: 26 15:57:57 -1024.772786* 0.0064 FIRE: 27 15:57:57 -1024.772828* 0.0046 FIRE: 28 15:57:57 -1024.772865* 0.0032 FIRE: 29 15:57:57 -1024.772891* 0.0025 FIRE: 30 15:57:57 -1024.772904* 0.0034 FIRE: 31 15:57:57 -1024.772903* 0.0042 FIRE: 32 15:57:57 -1024.772904* 0.0042 FIRE: 33 15:57:57 -1024.772905* 0.0041 FIRE: 34 15:57:57 -1024.772907* 0.0039 FIRE: 35 15:57:57 -1024.772910* 0.0037 FIRE: 36 15:57:57 -1024.772913* 0.0035 FIRE: 37 15:57:58 -1024.772916* 0.0032 FIRE: 38 15:57:58 -1024.772920* 0.0030 FIRE: 39 15:57:58 -1024.772924* 0.0026 FIRE: 40 15:57:58 -1024.772928* 0.0023 FIRE: 41 15:57:58 -1024.772932* 0.0018 FIRE: 42 15:57:58 -1024.772935* 0.0013 FIRE: 43 15:57:58 -1024.772938* 0.0008 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712048 Iterations: 312 Function evaluations: 569 Current VFE: 1.712048216281346 Energy of Supercell: -1030.6087755155131 Unrelaxed Cell Volume: 2909.890242639319 Current Relaxed Cell Volume: 2907.215010930488 Current Relaxation Volume: 2.675231708830779 Current Cell: [[1.42722489e+01 0.00000000e+00 0.00000000e+00] [6.98982083e-05 1.42722467e+01 0.00000000e+00] [3.64411506e-05 3.87639560e-05 1.42722484e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:00 -1024.774292* 0.0034 FIRE: 1 15:58:00 -1024.774294* 0.0031 FIRE: 2 15:58:00 -1024.774297* 0.0026 FIRE: 3 15:58:00 -1024.774300* 0.0020 FIRE: 4 15:58:00 -1024.774303* 0.0013 FIRE: 5 15:58:00 -1024.774306* 0.0013 FIRE: 6 15:58:00 -1024.774309* 0.0010 FIRE: 7 15:58:00 -1024.774311* 0.0009 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712030 Iterations: 284 Function evaluations: 533 Current VFE: 1.712029597770652 Energy of Supercell: -1030.6087755155131 Unrelaxed Cell Volume: 2909.890242639319 Current Relaxed Cell Volume: 2907.1986506704325 Current Relaxation Volume: 2.691591968886314 Current Cell: [[ 1.42722203e+01 0.00000000e+00 0.00000000e+00] [-7.26166257e-06 1.42722215e+01 0.00000000e+00] [ 3.16732644e-05 2.29486173e-05 1.42722219e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:02 -1024.774311* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712030 Iterations: 222 Function evaluations: 437 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:04 -1024.774311* 0.0009 FIRE: 1 15:58:04 -1024.774311* 0.0008 FIRE: 2 15:58:04 -1024.774311* 0.0006 FIRE: 3 15:58:04 -1024.774312* 0.0004 FIRE: 4 15:58:04 -1024.774312* 0.0003 FIRE: 5 15:58:04 -1024.774312* 0.0005 FIRE: 6 15:58:04 -1024.774312* 0.0006 FIRE: 7 15:58:04 -1024.774313* 0.0005 FIRE: 8 15:58:04 -1024.774313* 0.0004 FIRE: 9 15:58:04 -1024.774313* 0.0002 FIRE: 10 15:58:04 -1024.774313* 0.0002 FIRE: 11 15:58:04 -1024.774313* 0.0002 FIRE: 12 15:58:04 -1024.774313* 0.0002 FIRE: 13 15:58:04 -1024.774313* 0.0001 FIRE: 14 15:58:04 -1024.774313* 0.0001 FIRE: 15 15:58:04 -1024.774313* 0.0001 FIRE: 16 15:58:04 -1024.774313* 0.0000 FIRE: 17 15:58:04 -1024.774313* 0.0000 FIRE: 18 15:58:04 -1024.774313* 0.0001 FIRE: 19 15:58:04 -1024.774313* 0.0001 FIRE: 20 15:58:04 -1024.774313* 0.0001 Optimization terminated successfully. Current function value: 1.712028 Iterations: 276 Function evaluations: 557 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.7120276326397743 Vacancy Formation Energy (unrelaxed): 1.8363597308107273 Unrelaxed Cell Volume: 2909.890242639319 Relaxed Cell Volume: 2907.1986506704325 Relaxation Volume: 2.691591968886314 Relaxed Cell Vector: [14.272218186454056, -1.7300432816501308e-05, 14.272217711010796, 3.465850916362659e-07, 3.4793619919155723e-06, 14.272218122777716] Unrelaxed Cell Vector: [14.276624470949175, 0.0, 14.276624470949175, 0.0, 0.0, 14.276624470949175] Relaxed Cell: [[ 1.42722182e+01 0.00000000e+00 0.00000000e+00] [-1.73004328e-05 1.42722177e+01 0.00000000e+00] [ 3.46585092e-07 3.47936199e-06 1.42722181e+01]] Unrelaxed Cell: [[14.27662447 0. 0. ] [ 0. 14.27662447 0. ] [ 0. 0. 14.27662447]] Supercell Size: 6 Unrelaxed Cell: [[17.13194937 0. 0. ] [ 0. 17.13194937 0. ] [ 0. 0. 17.13194937]] Unrelaxed Cell Vector: [17.13194936513901, 0.0, 17.13194936513901, 0.0, 0.0, 17.13194936513901] Unrelaxed Cell Energy: -1780.8919640909985 Energy of Unrelaxed Cell With Vacancy: -1780.8919640909985 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:07 -1774.933169* 0.3779 FIRE: 1 15:58:07 -1774.945532* 0.3501 FIRE: 2 15:58:07 -1774.966864* 0.2973 FIRE: 3 15:58:07 -1774.991666* 0.2249 FIRE: 4 15:58:07 -1775.014390* 0.1414 FIRE: 5 15:58:07 -1775.031492* 0.0985 FIRE: 6 15:58:07 -1775.042182* 0.0897 FIRE: 7 15:58:07 -1775.047181* 0.0665 FIRE: 8 15:58:07 -1775.047419* 0.0896 FIRE: 9 15:58:07 -1775.047809* 0.0872 FIRE: 10 15:58:07 -1775.048550* 0.0826 FIRE: 11 15:58:07 -1775.049568* 0.0759 FIRE: 12 15:58:07 -1775.050764* 0.0672 FIRE: 13 15:58:07 -1775.052024* 0.0568 FIRE: 14 15:58:07 -1775.053230* 0.0450 FIRE: 15 15:58:07 -1775.054277* 0.0322 FIRE: 16 15:58:07 -1775.055154* 0.0175 FIRE: 17 15:58:07 -1775.055721* 0.0119 FIRE: 18 15:58:07 -1775.055896* 0.0137 FIRE: 19 15:58:07 -1775.055907* 0.0135 FIRE: 20 15:58:07 -1775.055930* 0.0130 FIRE: 21 15:58:07 -1775.055962* 0.0124 FIRE: 22 15:58:07 -1775.056002* 0.0116 FIRE: 23 15:58:07 -1775.056048* 0.0105 FIRE: 24 15:58:07 -1775.056099* 0.0094 FIRE: 25 15:58:07 -1775.056151* 0.0081 FIRE: 26 15:58:07 -1775.056209* 0.0065 FIRE: 27 15:58:07 -1775.056269* 0.0046 FIRE: 28 15:58:07 -1775.056327* 0.0036 FIRE: 29 15:58:07 -1775.056379* 0.0029 FIRE: 30 15:58:07 -1775.056421* 0.0039 FIRE: 31 15:58:07 -1775.056452* 0.0047 FIRE: 32 15:58:07 -1775.056475* 0.0056 FIRE: 33 15:58:07 -1775.056496* 0.0061 FIRE: 34 15:58:07 -1775.056518* 0.0057 FIRE: 35 15:58:07 -1775.056541* 0.0044 FIRE: 36 15:58:07 -1775.056557* 0.0023 FIRE: 37 15:58:07 -1775.056555* 0.0024 FIRE: 38 15:58:07 -1775.056557* 0.0023 FIRE: 39 15:58:07 -1775.056560* 0.0022 FIRE: 40 15:58:07 -1775.056564* 0.0020 FIRE: 41 15:58:07 -1775.056568* 0.0018 FIRE: 42 15:58:07 -1775.056573* 0.0015 FIRE: 43 15:58:07 -1775.056578* 0.0015 FIRE: 44 15:58:07 -1775.056582* 0.0014 FIRE: 45 15:58:07 -1775.056586* 0.0012 FIRE: 46 15:58:07 -1775.056590* 0.0010 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712147 Iterations: 361 Function evaluations: 642 Current VFE: 1.7121474303000923 Energy of Supercell: -1780.8919640909985 Unrelaxed Cell Volume: 5028.2903392807375 Current Relaxed Cell Volume: 5025.60631143511 Current Relaxation Volume: 2.6840278456274973 Current Cell: [[ 1.71289005e+01 0.00000000e+00 0.00000000e+00] [ 1.50602227e-05 1.71289011e+01 0.00000000e+00] [-1.89833033e-05 1.67281036e-06 1.71289001e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:11 -1775.057382* 0.0018 FIRE: 1 15:58:11 -1775.057382* 0.0017 FIRE: 2 15:58:11 -1775.057384* 0.0015 FIRE: 3 15:58:11 -1775.057386* 0.0013 FIRE: 4 15:58:11 -1775.057387* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712142 Iterations: 239 Function evaluations: 469 Current VFE: 1.71214169800146 Energy of Supercell: -1780.8919640909985 Unrelaxed Cell Volume: 5028.2903392807375 Current Relaxed Cell Volume: 5025.602386871046 Current Relaxation Volume: 2.6879524096912064 Current Cell: [[1.71288958e+01 0.00000000e+00 0.00000000e+00] [5.64024212e-07 1.71288963e+01 0.00000000e+00] [1.06430701e-07 3.02840069e-06 1.71288962e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:14 -1775.057387* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712142 Iterations: 121 Function evaluations: 282 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:15 -1775.057387* 0.0009 FIRE: 1 15:58:15 -1775.057388* 0.0009 FIRE: 2 15:58:15 -1775.057388* 0.0008 FIRE: 3 15:58:15 -1775.057389* 0.0006 FIRE: 4 15:58:15 -1775.057389* 0.0005 FIRE: 5 15:58:15 -1775.057390* 0.0003 FIRE: 6 15:58:15 -1775.057390* 0.0002 FIRE: 7 15:58:15 -1775.057390* 0.0001 FIRE: 8 15:58:15 -1775.057390* 0.0003 FIRE: 9 15:58:15 -1775.057390* 0.0003 FIRE: 10 15:58:15 -1775.057390* 0.0002 FIRE: 11 15:58:15 -1775.057390* 0.0002 FIRE: 12 15:58:15 -1775.057390* 0.0002 FIRE: 13 15:58:15 -1775.057390* 0.0002 FIRE: 14 15:58:15 -1775.057390* 0.0002 FIRE: 15 15:58:15 -1775.057390* 0.0002 FIRE: 16 15:58:15 -1775.057390* 0.0001 FIRE: 17 15:58:15 -1775.057390* 0.0001 FIRE: 18 15:58:15 -1775.057390* 0.0001 FIRE: 19 15:58:15 -1775.057390* 0.0000 FIRE: 20 15:58:15 -1775.057390* 0.0000 Optimization terminated successfully. Current function value: 1.712138 Iterations: 205 Function evaluations: 454 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.7121384894680887 Vacancy Formation Energy (unrelaxed): 1.836359730815957 Unrelaxed Cell Volume: 5028.2903392807375 Relaxed Cell Volume: 5025.602386871046 Relaxation Volume: 2.6879524096912064 Relaxed Cell Vector: [17.128892849845187, 5.806214224855468e-07, 17.128893506489277, 1.0470699564712239e-07, 3.1100584920955786e-06, 17.128892593766352] Unrelaxed Cell Vector: [17.13194936513901, 0.0, 17.13194936513901, 0.0, 0.0, 17.13194936513901] Relaxed Cell: [[1.71288928e+01 0.00000000e+00 0.00000000e+00] [5.80621422e-07 1.71288935e+01 0.00000000e+00] [1.04706996e-07 3.11005849e-06 1.71288926e+01]] Unrelaxed Cell: [[17.13194937 0. 0. ] [ 0. 17.13194937 0. ] [ 0. 0. 17.13194937]] Supercell Size: 7 Unrelaxed Cell: [[19.98727426 0. 0. ] [ 0. 19.98727426 0. ] [ 0. 0. 19.98727426]] Unrelaxed Cell Vector: [19.987274259328846, 0.0, 19.987274259328846, 0.0, 0.0, 19.987274259328846] Unrelaxed Cell Energy: -2827.9904800152176 Energy of Unrelaxed Cell With Vacancy: -2827.9904800152176 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:18 -2822.031685* 0.3779 FIRE: 1 15:58:18 -2822.044048* 0.3501 FIRE: 2 15:58:18 -2822.065380* 0.2973 FIRE: 3 15:58:18 -2822.090182* 0.2249 FIRE: 4 15:58:18 -2822.112906* 0.1414 FIRE: 5 15:58:18 -2822.130008* 0.0985 FIRE: 6 15:58:18 -2822.140698* 0.0897 FIRE: 7 15:58:18 -2822.145697* 0.0665 FIRE: 8 15:58:18 -2822.145936* 0.0896 FIRE: 9 15:58:18 -2822.146326* 0.0872 FIRE: 10 15:58:18 -2822.147067* 0.0826 FIRE: 11 15:58:18 -2822.148085* 0.0759 FIRE: 12 15:58:18 -2822.149282* 0.0672 FIRE: 13 15:58:18 -2822.150542* 0.0568 FIRE: 14 15:58:18 -2822.151748* 0.0450 FIRE: 15 15:58:18 -2822.152797* 0.0322 FIRE: 16 15:58:18 -2822.153676* 0.0175 FIRE: 17 15:58:18 -2822.154248* 0.0119 FIRE: 18 15:58:18 -2822.154433* 0.0137 FIRE: 19 15:58:18 -2822.154445* 0.0135 FIRE: 20 15:58:18 -2822.154468* 0.0130 FIRE: 21 15:58:18 -2822.154501* 0.0124 FIRE: 22 15:58:18 -2822.154542* 0.0116 FIRE: 23 15:58:18 -2822.154590* 0.0105 FIRE: 24 15:58:18 -2822.154643* 0.0094 FIRE: 25 15:58:18 -2822.154698* 0.0081 FIRE: 26 15:58:18 -2822.154759* 0.0065 FIRE: 27 15:58:18 -2822.154824* 0.0047 FIRE: 28 15:58:18 -2822.154888* 0.0038 FIRE: 29 15:58:18 -2822.154948* 0.0030 FIRE: 30 15:58:18 -2822.155001* 0.0040 FIRE: 31 15:58:18 -2822.155046* 0.0048 FIRE: 32 15:58:18 -2822.155087* 0.0057 FIRE: 33 15:58:18 -2822.155130* 0.0062 FIRE: 34 15:58:18 -2822.155177* 0.0059 FIRE: 35 15:58:18 -2822.155227* 0.0046 FIRE: 36 15:58:18 -2822.155268* 0.0024 FIRE: 37 15:58:18 -2822.155285* 0.0027 FIRE: 38 15:58:18 -2822.155286* 0.0026 FIRE: 39 15:58:18 -2822.155289* 0.0025 FIRE: 40 15:58:18 -2822.155292* 0.0023 FIRE: 41 15:58:18 -2822.155296* 0.0020 FIRE: 42 15:58:18 -2822.155300* 0.0017 FIRE: 43 15:58:18 -2822.155303* 0.0013 FIRE: 44 15:58:18 -2822.155307* 0.0013 FIRE: 45 15:58:18 -2822.155309* 0.0011 FIRE: 46 15:58:18 -2822.155312* 0.0009 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712235 Iterations: 307 Function evaluations: 577 Current VFE: 1.7122348828074792 Energy of Supercell: -2827.9904800152176 Unrelaxed Cell Volume: 7984.738825802284 Current Relaxed Cell Volume: 7982.056889514302 Current Relaxation Volume: 2.6819362879814435 Current Cell: [[1.99850340e+01 0.00000000e+00 0.00000000e+00] [1.49168041e-05 1.99850365e+01 0.00000000e+00] [3.69373150e-05 2.56151485e-05 1.99850382e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:24 -2822.155810* 0.0013 FIRE: 1 15:58:24 -2822.155811* 0.0013 FIRE: 2 15:58:24 -2822.155812* 0.0012 FIRE: 3 15:58:24 -2822.155813* 0.0011 FIRE: 4 15:58:24 -2822.155814* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712231 Iterations: 260 Function evaluations: 492 Current VFE: 1.7122311033817823 Energy of Supercell: -2827.9904800152176 Unrelaxed Cell Volume: 7984.738825802284 Current Relaxed Cell Volume: 7982.05502769939 Current Relaxation Volume: 2.6837981028938884 Current Cell: [[ 1.99850344e+01 0.00000000e+00 0.00000000e+00] [ 3.24458882e-07 1.99850347e+01 0.00000000e+00] [ 5.50897606e-07 -3.18167561e-07 1.99850349e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:28 -2822.155814* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712231 Iterations: 136 Function evaluations: 311 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:31 -2822.155814* 0.0009 FIRE: 1 15:58:31 -2822.155814* 0.0008 FIRE: 2 15:58:31 -2822.155814* 0.0008 FIRE: 3 15:58:31 -2822.155815* 0.0006 FIRE: 4 15:58:31 -2822.155815* 0.0005 FIRE: 5 15:58:31 -2822.155816* 0.0003 FIRE: 6 15:58:31 -2822.155816* 0.0002 FIRE: 7 15:58:31 -2822.155816* 0.0001 FIRE: 8 15:58:31 -2822.155816* 0.0001 FIRE: 9 15:58:31 -2822.155816* 0.0002 FIRE: 10 15:58:31 -2822.155816* 0.0002 FIRE: 11 15:58:31 -2822.155817* 0.0002 FIRE: 12 15:58:31 -2822.155817* 0.0002 FIRE: 13 15:58:31 -2822.155817* 0.0002 FIRE: 14 15:58:31 -2822.155817* 0.0002 FIRE: 15 15:58:31 -2822.155817* 0.0002 FIRE: 16 15:58:31 -2822.155817* 0.0001 FIRE: 17 15:58:31 -2822.155817* 0.0001 FIRE: 18 15:58:31 -2822.155817* 0.0001 FIRE: 19 15:58:31 -2822.155817* 0.0000 FIRE: 20 15:58:31 -2822.155817* 0.0000 Optimization terminated successfully. Current function value: 1.712228 Iterations: 195 Function evaluations: 449 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.7122282088862448 Vacancy Formation Energy (unrelaxed): 1.836359730813001 Unrelaxed Cell Volume: 7984.738825802284 Relaxed Cell Volume: 7982.05502769939 Relaxation Volume: 2.6837981028938884 Relaxed Cell Vector: [19.9850316104954, 3.222478398885266e-07, 19.985029428941218, 5.649722192623043e-07, -3.160311433906718e-07, 19.985030153568644] Unrelaxed Cell Vector: [19.987274259328846, 0.0, 19.987274259328846, 0.0, 0.0, 19.987274259328846] Relaxed Cell: [[ 1.99850316e+01 0.00000000e+00 0.00000000e+00] [ 3.22247840e-07 1.99850294e+01 0.00000000e+00] [ 5.64972219e-07 -3.16031143e-07 1.99850302e+01]] Unrelaxed Cell: [[19.98727426 0. 0. ] [ 0. 19.98727426 0. ] [ 0. 0. 19.98727426]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.8363597308107273, 1.836359730815957, 1.836359730813001] Formation Energy By Size: [1.7120276326397743, 1.7121384894680887, 1.7122282088862448] Relaxation Volume By Size: [2.691591968886314, 2.6879524096912064, 2.6837981028938884] [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: [1.83635973 1.83635973] Fitting Results: (array([ 1.83635973e+00, -1.55165854e-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: [1.71202763 1.71213849] Fitting Results: (array([ 1.71229077, -0.03289159]), 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: [2.69159197 2.68795241] Fitting Results: (array([2.68295302, 1.07986921]), 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: [1.83635973 1.83635973] Fitting Results: (array([1.83635973e+00, 1.72435799e-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: [1.71213849 1.71222821] Fitting Results: (array([ 1.7123808 , -0.05233962]), 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: [2.68795241 2.6837981 ] Fitting Results: (array([2.67673251, 2.42349828]), 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: [1.83635973 1.83635973 1.83635973] Fitting Results: (array([ 1.83635973e+00, -6.00660281e-10]), array([8.92146501e-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: [1.71202763 1.71213849 1.71222821] Fitting Results: (array([ 1.71233113, -0.03853665]), array([3.14433141e-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: [2.69159197 2.68795241 2.6837981 ] Fitting Results: (array([2.68016438, 1.46987635]), array([1.50084391e-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: [1.83635973 1.83635973 1.83635973] Fitting Results: (array([ 1.83635973e+00, 1.92938796e-08, -8.48106994e-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: [1.71202763 1.71213849 1.71222821] Fitting Results: (array([ 1.7124752 , -0.15664483, 0.5034968 ]), 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: [2.69159197 2.68795241 2.6837981 ] Fitting Results: (array([ 2.67021101, 9.62975262, -34.78566573]), 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: [1.83635973 1.83635973 1.83635973] Fitting Results: (array([ 1.83635973e+00, 9.73909632e-09, -1.98818024e-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: [1.71202763 1.71213849 1.71222821] Fitting Results: (array([ 1.7124493 , -0.09992082, 1.18032559]), 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: [2.69159197 2.68795241 2.6837981 ] Fitting Results: (array([ 2.67200049, 5.71079547, -81.54651923]), 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: [1.83635973 1.83635973 1.83635973] Fitting Results: (array([ 1.83635973e+00, 6.58553441e-09, -6.44284015e-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: [1.71202763 1.71213849 1.71222821] Fitting Results: (array([ 1.71243243, -0.08119903, 3.82492942]), 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: [2.69159197 2.68795241 2.6837981 ] Fitting Results: (array([ 2.67316571, 4.41734133, -264.25732317]), 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: [[1.836359730823141, 1.8363597308079738], [1.8363597308163415], [1.8363597307920736], [1.8363597307964368], [1.8363597307992783]] Formation Energy Fits By Size: [[1.7122907653311585, 1.7123808025423208], [1.712331128794294], [1.712475196392735], [1.7124492950193053], [1.7124324293835858]] Relaxation Volume Fits By Size: [[2.6829530151924326, 2.676732510230734], [2.680164377922779], [2.6702110130934686], [2.672000491242044], [2.6731657069270085]] [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" 1.8363597308079738 "source-unit" "eV" "source-std-uncert-value" 2.8944955375191217e-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" 2.855324894189835 "source-unit" "angstrom" } "host-b" { "source-value" 2.855324894189835 "source-unit" "angstrom" } "host-c" { "source-value" 2.855324894189835 "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" 4.122435102061067 "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" 2.855324894189835 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.855324894189835 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.855324894189835 "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" 1.7123808025423208 "source-unit" "eV" "source-std-uncert-value" 9.443821843097028e-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" 2.855324894189835 "source-unit" "angstrom" } "host-b" { "source-value" 2.855324894189835 "source-unit" "angstrom" } "host-c" { "source-value" 2.855324894189835 "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" 4.122435102061067 "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" 2.855324894189835 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.855324894189835 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.855324894189835 "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" 2.676732510230734 "source-unit" "angstrom^3" "source-std-uncert-value" 0.008284130715470947 } "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" 2.855324894189835 "source-unit" "angstrom" } "host-b" { "source-value" 2.855324894189835 "source-unit" "angstrom" } "host-c" { "source-value" 2.855324894189835 "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" ] } } ]