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_AcklandBaconCalder_1997_Fe__MO_142799717516_005 [2.8664999604225163] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.3324998 0. 0. ] [ 0. 14.3324998 0. ] [ 0. 0. 14.3324998]] Unrelaxed Cell Vector: [14.332499802112581, 0.0, 14.332499802112581, 0.0, 0.0, 14.332499802112581] Unrelaxed Cell Energy: -1079.0000123701311 Energy of Unrelaxed Cell With Vacancy: -1079.0000123701311 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:41 -1072.793929* 0.3684 FIRE: 1 15:53:41 -1072.811778* 0.3438 FIRE: 2 15:53:41 -1072.843420* 0.3004 FIRE: 3 15:53:41 -1072.881794* 0.2492 FIRE: 4 15:53:41 -1072.918765* 0.1852 FIRE: 5 15:53:41 -1072.947465* 0.1122 FIRE: 6 15:53:41 -1072.964281* 0.0912 FIRE: 7 15:53:41 -1072.969471* 0.0853 FIRE: 8 15:53:41 -1072.969875* 0.0824 FIRE: 9 15:53:41 -1072.970640* 0.0768 FIRE: 10 15:53:41 -1072.971686* 0.0686 FIRE: 11 15:53:41 -1072.972907* 0.0583 FIRE: 12 15:53:41 -1072.974183* 0.0505 FIRE: 13 15:53:41 -1072.975399* 0.0422 FIRE: 14 15:53:41 -1072.976457* 0.0332 FIRE: 15 15:53:41 -1072.977367* 0.0228 FIRE: 16 15:53:42 -1072.978021* 0.0177 FIRE: 17 15:53:42 -1072.978375* 0.0217 FIRE: 18 15:53:42 -1072.978469* 0.0294 FIRE: 19 15:53:42 -1072.978494* 0.0289 FIRE: 20 15:53:42 -1072.978542* 0.0278 FIRE: 21 15:53:42 -1072.978611* 0.0263 FIRE: 22 15:53:42 -1072.978695* 0.0242 FIRE: 23 15:53:42 -1072.978790* 0.0218 FIRE: 24 15:53:42 -1072.978890* 0.0189 FIRE: 25 15:53:42 -1072.978989* 0.0158 FIRE: 26 15:53:42 -1072.979091* 0.0124 FIRE: 27 15:53:42 -1072.979187* 0.0108 FIRE: 28 15:53:42 -1072.979268* 0.0090 FIRE: 29 15:53:42 -1072.979325* 0.0067 FIRE: 30 15:53:42 -1072.979356* 0.0083 FIRE: 31 15:53:42 -1072.979368* 0.0098 FIRE: 32 15:53:42 -1072.979371* 0.0098 FIRE: 33 15:53:42 -1072.979376* 0.0096 FIRE: 34 15:53:42 -1072.979384* 0.0093 FIRE: 35 15:53:42 -1072.979394* 0.0089 FIRE: 36 15:53:42 -1072.979405* 0.0085 FIRE: 37 15:53:42 -1072.979417* 0.0080 FIRE: 38 15:53:42 -1072.979429* 0.0074 FIRE: 39 15:53:42 -1072.979443* 0.0067 FIRE: 40 15:53:42 -1072.979456* 0.0058 FIRE: 41 15:53:42 -1072.979469* 0.0048 FIRE: 42 15:53:42 -1072.979480* 0.0037 FIRE: 43 15:53:42 -1072.979488* 0.0024 FIRE: 44 15:53:42 -1072.979494* 0.0034 FIRE: 45 15:53:42 -1072.979499* 0.0042 FIRE: 46 15:53:42 -1072.979504* 0.0044 FIRE: 47 15:53:42 -1072.979510* 0.0040 FIRE: 48 15:53:42 -1072.979517* 0.0028 FIRE: 49 15:53:42 -1072.979522* 0.0021 FIRE: 50 15:53:42 -1072.979522* 0.0015 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.703634 Iterations: 481 Function evaluations: 836 Current VFE: 1.7036343357613077 Energy of Supercell: -1079.0000123701311 Unrelaxed Cell Volume: 2944.1900005026955 Current Relaxed Cell Volume: 2942.0608889937976 Current Relaxation Volume: 2.1291115088979495 Current Cell: [[ 1.43290437e+01 0.00000000e+00 0.00000000e+00] [ 3.11286613e-07 1.43290443e+01 0.00000000e+00] [ 9.73636429e-08 -3.66563079e-07 1.43290442e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:44 -1072.980378* 0.0028 FIRE: 1 15:53:44 -1072.980380* 0.0023 FIRE: 2 15:53:44 -1072.980382* 0.0015 FIRE: 3 15:53:44 -1072.980385* 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.703628 Iterations: 131 Function evaluations: 311 Current VFE: 1.7036277364206853 Energy of Supercell: -1079.0000123701311 Unrelaxed Cell Volume: 2944.1900005026955 Current Relaxed Cell Volume: 2942.056594188354 Current Relaxation Volume: 2.1334063143413005 Current Cell: [[ 1.43290367e+01 0.00000000e+00 0.00000000e+00] [ 3.19419511e-07 1.43290373e+01 0.00000000e+00] [ 1.00181859e-07 -3.63736285e-07 1.43290373e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:44 -1072.980385* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.703628 Iterations: 113 Function evaluations: 274 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:45 -1072.980385* 0.0009 FIRE: 1 15:53:45 -1072.980385* 0.0008 FIRE: 2 15:53:45 -1072.980385* 0.0007 FIRE: 3 15:53:45 -1072.980386* 0.0005 FIRE: 4 15:53:45 -1072.980386* 0.0004 FIRE: 5 15:53:45 -1072.980386* 0.0003 FIRE: 6 15:53:45 -1072.980386* 0.0005 FIRE: 7 15:53:45 -1072.980386* 0.0005 FIRE: 8 15:53:45 -1072.980386* 0.0004 FIRE: 9 15:53:45 -1072.980386* 0.0004 FIRE: 10 15:53:45 -1072.980386* 0.0004 FIRE: 11 15:53:45 -1072.980387* 0.0004 FIRE: 12 15:53:45 -1072.980387* 0.0003 FIRE: 13 15:53:45 -1072.980387* 0.0003 FIRE: 14 15:53:45 -1072.980387* 0.0002 FIRE: 15 15:53:45 -1072.980387* 0.0001 FIRE: 16 15:53:45 -1072.980387* 0.0001 FIRE: 17 15:53:45 -1072.980387* 0.0000 FIRE: 18 15:53:45 -1072.980387* 0.0000 FIRE: 19 15:53:45 -1072.980387* 0.0000 FIRE: 20 15:53:45 -1072.980387* 0.0000 Optimization terminated successfully. Current function value: 1.703626 Iterations: 155 Function evaluations: 388 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.7036256815083561 Vacancy Formation Energy (unrelaxed): 1.890083647759866 Unrelaxed Cell Volume: 2944.1900005026955 Relaxed Cell Volume: 2942.056594188354 Relaxation Volume: 2.1334063143413005 Relaxed Cell Vector: [14.329035813965032, 3.227641339135057e-07, 14.329036279899839, 1.02774523809175e-07, -3.643319654422419e-07, 14.329035532871142] Unrelaxed Cell Vector: [14.332499802112581, 0.0, 14.332499802112581, 0.0, 0.0, 14.332499802112581] Relaxed Cell: [[ 1.43290358e+01 0.00000000e+00 0.00000000e+00] [ 3.22764134e-07 1.43290363e+01 0.00000000e+00] [ 1.02774524e-07 -3.64331965e-07 1.43290355e+01]] Unrelaxed Cell: [[14.3324998 0. 0. ] [ 0. 14.3324998 0. ] [ 0. 0. 14.3324998]] Supercell Size: 6 Unrelaxed Cell: [[17.19899976 0. 0. ] [ 0. 17.19899976 0. ] [ 0. 0. 17.19899976]] Unrelaxed Cell Vector: [17.1989997625351, 0.0, 17.1989997625351, 0.0, 0.0, 17.1989997625351] Unrelaxed Cell Energy: -1864.5120213756334 Energy of Unrelaxed Cell With Vacancy: -1864.5120213756334 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:46 -1858.305938* 0.3684 FIRE: 1 15:53:46 -1858.323787* 0.3438 FIRE: 2 15:53:46 -1858.355429* 0.3004 FIRE: 3 15:53:46 -1858.393803* 0.2492 FIRE: 4 15:53:46 -1858.430775* 0.1852 FIRE: 5 15:53:46 -1858.459480* 0.1122 FIRE: 6 15:53:46 -1858.476308* 0.0912 FIRE: 7 15:53:46 -1858.481514* 0.0852 FIRE: 8 15:53:46 -1858.481918* 0.0823 FIRE: 9 15:53:46 -1858.482682* 0.0767 FIRE: 10 15:53:46 -1858.483727* 0.0685 FIRE: 11 15:53:46 -1858.484947* 0.0582 FIRE: 12 15:53:46 -1858.486223* 0.0506 FIRE: 13 15:53:46 -1858.487439* 0.0423 FIRE: 14 15:53:46 -1858.488499* 0.0333 FIRE: 15 15:53:46 -1858.489415* 0.0230 FIRE: 16 15:53:46 -1858.490085* 0.0183 FIRE: 17 15:53:46 -1858.490469* 0.0217 FIRE: 18 15:53:46 -1858.490616* 0.0294 FIRE: 19 15:53:46 -1858.490643* 0.0289 FIRE: 20 15:53:46 -1858.490695* 0.0278 FIRE: 21 15:53:46 -1858.490770* 0.0262 FIRE: 22 15:53:46 -1858.490861* 0.0242 FIRE: 23 15:53:46 -1858.490965* 0.0217 FIRE: 24 15:53:46 -1858.491076* 0.0188 FIRE: 25 15:53:46 -1858.491187* 0.0157 FIRE: 26 15:53:46 -1858.491304* 0.0124 FIRE: 27 15:53:46 -1858.491419* 0.0109 FIRE: 28 15:53:46 -1858.491523* 0.0091 FIRE: 29 15:53:46 -1858.491607* 0.0074 FIRE: 30 15:53:46 -1858.491672* 0.0088 FIRE: 31 15:53:46 -1858.491722* 0.0105 FIRE: 32 15:53:46 -1858.491770* 0.0113 FIRE: 33 15:53:46 -1858.491827* 0.0109 FIRE: 34 15:53:46 -1858.491891* 0.0092 FIRE: 35 15:53:46 -1858.491948* 0.0060 FIRE: 36 15:53:46 -1858.491975* 0.0068 FIRE: 37 15:53:46 -1858.491978* 0.0066 FIRE: 38 15:53:46 -1858.491984* 0.0061 FIRE: 39 15:53:46 -1858.491991* 0.0055 FIRE: 40 15:53:46 -1858.492000* 0.0046 FIRE: 41 15:53:46 -1858.492009* 0.0037 FIRE: 42 15:53:46 -1858.492016* 0.0026 FIRE: 43 15:53:46 -1858.492022* 0.0019 FIRE: 44 15:53:46 -1858.492026* 0.0019 FIRE: 45 15:53:46 -1858.492028* 0.0018 FIRE: 46 15:53:46 -1858.492028* 0.0015 FIRE: 47 15:53:46 -1858.492028* 0.0015 FIRE: 48 15:53:46 -1858.492028* 0.0014 FIRE: 49 15:53:46 -1858.492029* 0.0013 FIRE: 50 15:53:46 -1858.492029* 0.0012 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.703497 Iterations: 461 Function evaluations: 814 Current VFE: 1.7034966482492564 Energy of Supercell: -1864.5120213756334 Unrelaxed Cell Volume: 5087.5603208686625 Current Relaxed Cell Volume: 5085.430115181948 Current Relaxation Volume: 2.130205686714362 Current Cell: [[ 1.71965989e+01 0.00000000e+00 0.00000000e+00] [ 2.72338661e-07 1.71965992e+01 0.00000000e+00] [-5.15403999e-07 -4.92075319e-07 1.71965988e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:49 -1858.492525* 0.0021 FIRE: 1 15:53:49 -1858.492526* 0.0018 FIRE: 2 15:53:49 -1858.492527* 0.0012 FIRE: 3 15:53:49 -1858.492529* 0.0005 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.703493 Iterations: 127 Function evaluations: 311 Current VFE: 1.7034925825753362 Energy of Supercell: -1864.5120213756334 Unrelaxed Cell Volume: 5087.5603208686625 Current Relaxed Cell Volume: 5085.426927725522 Current Relaxation Volume: 2.133393143140893 Current Cell: [[ 1.71965955e+01 0.00000000e+00 0.00000000e+00] [ 2.79841913e-07 1.71965949e+01 0.00000000e+00] [-5.20459778e-07 -4.83966591e-07 1.71965957e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:50 -1858.492529* 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.703493 Iterations: 133 Function evaluations: 301 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:51 -1858.492529* 0.0005 FIRE: 1 15:53:51 -1858.492529* 0.0005 FIRE: 2 15:53:51 -1858.492529* 0.0004 FIRE: 3 15:53:51 -1858.492529* 0.0003 FIRE: 4 15:53:51 -1858.492530* 0.0003 FIRE: 5 15:53:51 -1858.492530* 0.0003 FIRE: 6 15:53:51 -1858.492530* 0.0003 FIRE: 7 15:53:51 -1858.492530* 0.0003 FIRE: 8 15:53:51 -1858.492530* 0.0003 FIRE: 9 15:53:51 -1858.492530* 0.0002 FIRE: 10 15:53:51 -1858.492530* 0.0002 FIRE: 11 15:53:51 -1858.492530* 0.0002 FIRE: 12 15:53:51 -1858.492530* 0.0002 FIRE: 13 15:53:51 -1858.492530* 0.0001 FIRE: 14 15:53:51 -1858.492530* 0.0001 FIRE: 15 15:53:51 -1858.492530* 0.0001 FIRE: 16 15:53:51 -1858.492530* 0.0000 FIRE: 17 15:53:51 -1858.492530* 0.0000 FIRE: 18 15:53:51 -1858.492530* 0.0000 FIRE: 19 15:53:51 -1858.492530* 0.0000 FIRE: 20 15:53:51 -1858.492530* 0.0000 Optimization terminated successfully. Current function value: 1.703491 Iterations: 164 Function evaluations: 406 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.703490837975096 Vacancy Formation Energy (unrelaxed): 1.8900836477619123 Unrelaxed Cell Volume: 5087.5603208686625 Relaxed Cell Volume: 5085.426927725522 Relaxation Volume: 2.133393143140893 Relaxed Cell Vector: [17.196594516509315, 2.791886195973035e-07, 17.196594513111602, -5.281859580846499e-07, -4.943509341098062e-07, 17.19659498895644] Unrelaxed Cell Vector: [17.1989997625351, 0.0, 17.1989997625351, 0.0, 0.0, 17.1989997625351] Relaxed Cell: [[ 1.71965945e+01 0.00000000e+00 0.00000000e+00] [ 2.79188620e-07 1.71965945e+01 0.00000000e+00] [-5.28185958e-07 -4.94350934e-07 1.71965950e+01]] Unrelaxed Cell: [[17.19899976 0. 0. ] [ 0. 17.19899976 0. ] [ 0. 0. 17.19899976]] Supercell Size: 7 Unrelaxed Cell: [[20.06549972 0. 0. ] [ 0. 20.06549972 0. ] [ 0. 0. 20.06549972]] Unrelaxed Cell Vector: [20.065499722957615, 0.0, 20.065499722957615, 0.0, 0.0, 20.065499722957615] Unrelaxed Cell Energy: -2960.776033943808 Energy of Unrelaxed Cell With Vacancy: -2960.776033943808 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:52 -2954.569950* 0.3684 FIRE: 1 15:53:52 -2954.587800* 0.3438 FIRE: 2 15:53:52 -2954.619441* 0.3004 FIRE: 3 15:53:52 -2954.657816* 0.2492 FIRE: 4 15:53:52 -2954.694788* 0.1852 FIRE: 5 15:53:52 -2954.723492* 0.1122 FIRE: 6 15:53:52 -2954.740321* 0.0912 FIRE: 7 15:53:52 -2954.745529* 0.0852 FIRE: 8 15:53:52 -2954.745932* 0.0823 FIRE: 9 15:53:52 -2954.746697* 0.0767 FIRE: 10 15:53:52 -2954.747742* 0.0685 FIRE: 11 15:53:52 -2954.748962* 0.0582 FIRE: 12 15:53:52 -2954.750238* 0.0506 FIRE: 13 15:53:52 -2954.751454* 0.0423 FIRE: 14 15:53:52 -2954.752515* 0.0333 FIRE: 15 15:53:52 -2954.753431* 0.0230 FIRE: 16 15:53:52 -2954.754101* 0.0183 FIRE: 17 15:53:52 -2954.754487* 0.0217 FIRE: 18 15:53:52 -2954.754639* 0.0294 FIRE: 19 15:53:52 -2954.754666* 0.0289 FIRE: 20 15:53:52 -2954.754719* 0.0278 FIRE: 21 15:53:52 -2954.754794* 0.0262 FIRE: 22 15:53:52 -2954.754887* 0.0242 FIRE: 23 15:53:52 -2954.754992* 0.0217 FIRE: 24 15:53:52 -2954.755104* 0.0188 FIRE: 25 15:53:52 -2954.755217* 0.0157 FIRE: 26 15:53:52 -2954.755337* 0.0124 FIRE: 27 15:53:52 -2954.755456* 0.0110 FIRE: 28 15:53:52 -2954.755564* 0.0092 FIRE: 29 15:53:52 -2954.755656* 0.0073 FIRE: 30 15:53:52 -2954.755729* 0.0089 FIRE: 31 15:53:52 -2954.755792* 0.0105 FIRE: 32 15:53:52 -2954.755855* 0.0114 FIRE: 33 15:53:52 -2954.755931* 0.0110 FIRE: 34 15:53:52 -2954.756019* 0.0093 FIRE: 35 15:53:52 -2954.756103* 0.0062 FIRE: 36 15:53:52 -2954.756158* 0.0065 FIRE: 37 15:53:52 -2954.756166* 0.0059 FIRE: 38 15:53:52 -2954.756170* 0.0056 FIRE: 39 15:53:52 -2954.756177* 0.0051 FIRE: 40 15:53:52 -2954.756187* 0.0044 FIRE: 41 15:53:52 -2954.756196* 0.0035 FIRE: 42 15:53:52 -2954.756205* 0.0025 FIRE: 43 15:53:52 -2954.756211* 0.0019 FIRE: 44 15:53:52 -2954.756215* 0.0019 FIRE: 45 15:53:52 -2954.756217* 0.0027 FIRE: 46 15:53:52 -2954.756218* 0.0031 FIRE: 47 15:53:52 -2954.756218* 0.0030 FIRE: 48 15:53:52 -2954.756219* 0.0029 FIRE: 49 15:53:52 -2954.756219* 0.0027 FIRE: 50 15:53:52 -2954.756220* 0.0025 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.703501 Iterations: 304 Function evaluations: 578 Current VFE: 1.703501123598926 Energy of Supercell: -2960.776033943808 Unrelaxed Cell Volume: 8078.85736137939 Current Relaxed Cell Volume: 8076.725498043248 Current Relaxation Volume: 2.1318633361415777 Current Cell: [[2.00637343e+01 0.00000000e+00 0.00000000e+00] [3.36140207e-05 2.00637340e+01 0.00000000e+00] [3.37351550e-05 3.89880853e-05 2.00637355e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:54 -2954.756533* 0.0032 FIRE: 1 15:53:54 -2954.756534* 0.0027 FIRE: 2 15:53:54 -2954.756537* 0.0018 FIRE: 3 15:53:54 -2954.756539* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.703495 Iterations: 283 Function evaluations: 535 Current VFE: 1.7034949444873746 Energy of Supercell: -2960.776033943808 Unrelaxed Cell Volume: 8078.85736137939 Current Relaxed Cell Volume: 8076.72292164827 Current Relaxation Volume: 2.134439731119528 Current Cell: [[ 2.00637324e+01 0.00000000e+00 0.00000000e+00] [ 9.45979810e-07 2.00637326e+01 0.00000000e+00] [-9.26139666e-07 5.89989126e-07 2.00637324e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:57 -2954.756539* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.703495 Iterations: 111 Function evaluations: 272 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:58 -2954.756539* 0.0008 FIRE: 1 15:53:58 -2954.756539* 0.0007 FIRE: 2 15:53:58 -2954.756540* 0.0006 FIRE: 3 15:53:58 -2954.756540* 0.0004 FIRE: 4 15:53:58 -2954.756541* 0.0004 FIRE: 5 15:53:58 -2954.756542* 0.0004 FIRE: 6 15:53:58 -2954.756542* 0.0003 FIRE: 7 15:53:58 -2954.756543* 0.0002 FIRE: 8 15:53:58 -2954.756543* 0.0001 FIRE: 9 15:53:58 -2954.756543* 0.0001 FIRE: 10 15:53:58 -2954.756544* 0.0001 FIRE: 11 15:53:58 -2954.756544* 0.0001 FIRE: 12 15:53:58 -2954.756544* 0.0001 FIRE: 13 15:53:58 -2954.756544* 0.0001 FIRE: 14 15:53:58 -2954.756544* 0.0001 FIRE: 15 15:53:58 -2954.756544* 0.0001 FIRE: 16 15:53:58 -2954.756544* 0.0001 FIRE: 17 15:53:58 -2954.756544* 0.0001 FIRE: 18 15:53:58 -2954.756544* 0.0000 FIRE: 19 15:53:58 -2954.756544* 0.0000 FIRE: 20 15:53:58 -2954.756544* 0.0000 Optimization terminated successfully. Current function value: 1.703490 Iterations: 165 Function evaluations: 406 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.7034902440750557 Vacancy Formation Energy (unrelaxed): 1.8900836477632765 Unrelaxed Cell Volume: 8078.85736137939 Relaxed Cell Volume: 8076.72292164827 Relaxation Volume: 2.134439731119528 Relaxed Cell Vector: [20.063733105229012, 9.509148167220312e-07, 20.063733163156495, -9.407122610889167e-07, 5.978387152832066e-07, 20.063732047239668] Unrelaxed Cell Vector: [20.065499722957615, 0.0, 20.065499722957615, 0.0, 0.0, 20.065499722957615] Relaxed Cell: [[ 2.00637331e+01 0.00000000e+00 0.00000000e+00] [ 9.50914817e-07 2.00637332e+01 0.00000000e+00] [-9.40712261e-07 5.97838715e-07 2.00637320e+01]] Unrelaxed Cell: [[20.06549972 0. 0. ] [ 0. 20.06549972 0. ] [ 0. 0. 20.06549972]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.890083647759866, 1.8900836477619123, 1.8900836477632765] Formation Energy By Size: [1.7036256815083561, 1.703490837975096, 1.7034902440750557] Relaxation Volume By Size: [2.1334063143413005, 2.133393143140893, 2.134439731119528] [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: [1.89008365 1.89008365] Fitting Results: (array([ 1.89008365e+00, -6.07190986e-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: [1.70362568 1.70349084] Fitting Results: (array([1.70330561, 0.04000852]), 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: [2.13340631 2.13339314] Fitting Results: (array([2.13337505, 0.00390794]), 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: [1.89008365 1.89008365] Fitting Results: (array([ 1.89008365e+00, -7.95772981e-10]), 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: [1.70349084 1.70349024] Fitting Results: (array([1.70348923e+00, 3.46463513e-04]), 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: [2.13339314 2.13443973] Fitting Results: (array([ 2.13621975, -0.61054811]), 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: [1.89008365 1.89008365 1.89008365] Fitting Results: (array([ 1.89008365e+00, -6.61976233e-10]), array([2.95818878e-26]), 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: [1.70362568 1.70349084 1.70349024] Fitting Results: (array([1.70338793, 0.02849605]), array([1.3077575e-09]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.13340631 2.13339314 2.13443973] Fitting Results: (array([ 2.13465032, -0.17444653]), array([3.13876204e-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: [1.89008365 1.89008365 1.89008365] Fitting Results: (array([ 1.89008365e+00, -1.80756502e-09, 4.88366088e-09]), 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: [1.70362568 1.70349084 1.70349024] Fitting Results: (array([ 1.70368174, -0.21237212, 1.02682437]), 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: [2.13340631 2.13339314 2.13443973] Fitting Results: (array([ 2.13920211, -3.90604586, 15.9078597 ]), 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: [1.89008365 1.89008365 1.89008365] Fitting Results: (array([ 1.89008365e+00, -1.25737122e-09, 1.14485532e-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: [1.70362568 1.70349084 1.70349024] Fitting Results: (array([ 1.70362892, -0.09668997, 2.40713958]), 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: [2.13340631 2.13339314 2.13443973] Fitting Results: (array([ 2.13838376, -2.11386453, 37.29210179]), 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: [1.89008365 1.89008365 1.89008365] Fitting Results: (array([ 1.89008365e+00, -1.07577942e-09, 3.70998549e-08]), 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: [1.70362568 1.70349084 1.70349024] Fitting Results: (array([ 1.70359452, -0.058509 , 7.80050784]), 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: [2.13340631 2.13339314 2.13443973] Fitting Results: (array([ 2.13785089, -1.52235402, 120.84772086]), 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: [[1.8900836477647232, 1.8900836477655971], [1.8900836477651157], [1.8900836477665117], [1.8900836477662613], [1.890083647766098]] Formation Energy Fits By Size: [[1.7033056133414968, 1.7034892339773497], [1.703387930026681], [1.7036817394826793], [1.703628916582045], [1.7035945210391925]] Relaxation Volume Fits By Size: [[2.1333750508326412, 2.1362197547682307], [2.134650324699435], [2.139202105668445], [2.1383837580321603], [2.1378508923459774]] [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" 1.8900836477655971 "source-unit" "eV" "source-std-uncert-value" 4.700412318925462e-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" 2.8664999604225163 "source-unit" "angstrom" } "host-b" { "source-value" 2.8664999604225163 "source-unit" "angstrom" } "host-c" { "source-value" 2.8664999604225163 "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" 4.316000049480649 "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" 2.8664999604225163 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8664999604225163 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8664999604225163 "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" 1.7034892339773497 "source-unit" "eV" "source-std-uncert-value" 0.00019256288182866203 } "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" 2.8664999604225163 "source-unit" "angstrom" } "host-b" { "source-value" 2.8664999604225163 "source-unit" "angstrom" } "host-c" { "source-value" 2.8664999604225163 "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" 4.316000049480649 "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" 2.8664999604225163 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8664999604225163 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8664999604225163 "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" 2.1362197547682307 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0030058906194336053 } "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" 2.8664999604225163 "source-unit" "angstrom" } "host-b" { "source-value" 2.8664999604225163 "source-unit" "angstrom" } "host-c" { "source-value" 2.8664999604225163 "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" ] } } ]