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 MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_002 [3.302443556487561] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[16.51221778 0. 0. ] [ 0. 16.51221778 0. ] [ 0. 0. 16.51221778]] Unrelaxed Cell Vector: [16.512217782437805, 0.0, 16.512217782437805, 0.0, 0.0, 16.512217782437805] Unrelaxed Cell Energy: -1867.499980172398 Energy of Unrelaxed Cell With Vacancy: -1867.499980172398 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:37 -1856.549408* 0.7540 FIRE: 1 16:02:37 -1856.606115* 0.6905 FIRE: 2 16:02:37 -1856.701999* 0.5697 FIRE: 3 16:02:37 -1856.808400* 0.4044 FIRE: 4 16:02:37 -1856.925889* 0.3824 FIRE: 5 16:02:37 -1857.000042* 0.1559 FIRE: 6 16:02:37 -1857.018994* 0.1184 FIRE: 7 16:02:37 -1857.020227* 0.1145 FIRE: 8 16:02:37 -1857.022561* 0.1076 FIRE: 9 16:02:37 -1857.025752* 0.0987 FIRE: 10 16:02:37 -1857.029468* 0.0872 FIRE: 11 16:02:37 -1857.033340* 0.0738 FIRE: 12 16:02:37 -1857.037005* 0.0588 FIRE: 13 16:02:37 -1857.040156* 0.0430 FIRE: 14 16:02:37 -1857.042794* 0.0301 FIRE: 15 16:02:37 -1857.044581* 0.0250 FIRE: 16 16:02:37 -1857.045379* 0.0472 FIRE: 17 16:02:37 -1857.045354* 0.0632 FIRE: 18 16:02:37 -1857.045430* 0.0623 FIRE: 19 16:02:37 -1857.045579* 0.0605 FIRE: 20 16:02:37 -1857.045788* 0.0578 FIRE: 21 16:02:37 -1857.046045* 0.0542 FIRE: 22 16:02:37 -1857.046332* 0.0499 FIRE: 23 16:02:37 -1857.046629* 0.0449 FIRE: 24 16:02:37 -1857.046919* 0.0393 FIRE: 25 16:02:37 -1857.047209* 0.0325 FIRE: 26 16:02:37 -1857.047471* 0.0245 FIRE: 27 16:02:37 -1857.047670* 0.0153 FIRE: 28 16:02:37 -1857.047777* 0.0115 FIRE: 29 16:02:37 -1857.047790* 0.0140 FIRE: 30 16:02:37 -1857.047794* 0.0139 FIRE: 31 16:02:37 -1857.047802* 0.0136 FIRE: 32 16:02:37 -1857.047813* 0.0131 FIRE: 33 16:02:37 -1857.047828* 0.0125 FIRE: 34 16:02:37 -1857.047845* 0.0118 FIRE: 35 16:02:37 -1857.047863* 0.0110 FIRE: 36 16:02:37 -1857.047882* 0.0101 FIRE: 37 16:02:37 -1857.047903* 0.0089 FIRE: 38 16:02:37 -1857.047924* 0.0075 FIRE: 39 16:02:37 -1857.047945* 0.0059 FIRE: 40 16:02:37 -1857.047964* 0.0041 FIRE: 41 16:02:37 -1857.047978* 0.0030 FIRE: 42 16:02:37 -1857.047988* 0.0040 FIRE: 43 16:02:37 -1857.047994* 0.0048 FIRE: 44 16:02:37 -1857.048000* 0.0051 FIRE: 45 16:02:37 -1857.048006* 0.0050 FIRE: 46 16:02:37 -1857.048014* 0.0042 FIRE: 47 16:02:37 -1857.048020* 0.0029 FIRE: 48 16:02:37 -1857.048020* 0.0024 FIRE: 49 16:02:37 -1857.048021* 0.0023 FIRE: 50 16:02:37 -1857.048022* 0.0021 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.974798 Iterations: 480 Function evaluations: 851 Current VFE: 2.9747983523398034 Energy of Supercell: -1867.499980172398 Unrelaxed Cell Volume: 4502.111264703158 Current Relaxed Cell Volume: 4494.837220827217 Current Relaxation Volume: 7.274043875941061 Current Cell: [[ 1.65033199e+01 0.00000000e+00 0.00000000e+00] [-5.92959279e-07 1.65033196e+01 0.00000000e+00] [ 2.16439868e-07 -6.95603840e-08 1.65033207e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:41 -1857.055182* 0.0054 FIRE: 1 16:02:41 -1857.055186* 0.0048 FIRE: 2 16:02:41 -1857.055193* 0.0036 FIRE: 3 16:02:41 -1857.055199* 0.0020 FIRE: 4 16:02:41 -1857.055201* 0.0008 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.974779 Iterations: 139 Function evaluations: 324 Current VFE: 2.9747792132436643 Energy of Supercell: -1867.499980172398 Unrelaxed Cell Volume: 4502.111264703158 Current Relaxed Cell Volume: 4494.826624763604 Current Relaxation Volume: 7.2846399395539265 Current Cell: [[ 1.65033071e+01 0.00000000e+00 0.00000000e+00] [-6.05963163e-07 1.65033072e+01 0.00000000e+00] [ 2.16801972e-07 -6.92830860e-08 1.65033070e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:42 -1857.055201* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.974779 Iterations: 129 Function evaluations: 296 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:43 -1857.055201* 0.0008 FIRE: 1 16:02:43 -1857.055201* 0.0006 FIRE: 2 16:02:43 -1857.055201* 0.0004 FIRE: 3 16:02:43 -1857.055202* 0.0002 FIRE: 4 16:02:43 -1857.055202* 0.0002 FIRE: 5 16:02:43 -1857.055202* 0.0003 FIRE: 6 16:02:43 -1857.055202* 0.0003 FIRE: 7 16:02:43 -1857.055202* 0.0003 FIRE: 8 16:02:43 -1857.055202* 0.0002 FIRE: 9 16:02:43 -1857.055202* 0.0002 FIRE: 10 16:02:43 -1857.055202* 0.0001 FIRE: 11 16:02:43 -1857.055202* 0.0001 FIRE: 12 16:02:43 -1857.055202* 0.0001 FIRE: 13 16:02:43 -1857.055202* 0.0001 FIRE: 14 16:02:43 -1857.055202* 0.0001 FIRE: 15 16:02:43 -1857.055202* 0.0001 FIRE: 16 16:02:43 -1857.055202* 0.0001 FIRE: 17 16:02:43 -1857.055202* 0.0001 FIRE: 18 16:02:43 -1857.055202* 0.0001 FIRE: 19 16:02:43 -1857.055202* 0.0001 FIRE: 20 16:02:43 -1857.055202* 0.0001 Optimization terminated successfully. Current function value: 2.974778 Iterations: 147 Function evaluations: 377 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.974778391063637 Vacancy Formation Energy (unrelaxed): 3.480571882018694 Unrelaxed Cell Volume: 4502.111264703158 Relaxed Cell Volume: 4494.826624763604 Relaxation Volume: 7.2846399395539265 Relaxed Cell Vector: [16.503306994848682, -6.242265144345014e-07, 16.5033066743471, 2.2273117707419285e-07, -7.108319975394136e-08, 16.50330693934027] Unrelaxed Cell Vector: [16.512217782437805, 0.0, 16.512217782437805, 0.0, 0.0, 16.512217782437805] Relaxed Cell: [[ 1.65033070e+01 0.00000000e+00 0.00000000e+00] [-6.24226514e-07 1.65033067e+01 0.00000000e+00] [ 2.22731177e-07 -7.10831998e-08 1.65033069e+01]] Unrelaxed Cell: [[16.51221778 0. 0. ] [ 0. 16.51221778 0. ] [ 0. 0. 16.51221778]] Supercell Size: 6 Unrelaxed Cell: [[19.81466134 0. 0. ] [ 0. 19.81466134 0. ] [ 0. 0. 19.81466134]] Unrelaxed Cell Vector: [19.81466133892537, 0.0, 19.81466133892537, 0.0, 0.0, 19.81466133892537] Unrelaxed Cell Energy: -3227.0399657379216 Energy of Unrelaxed Cell With Vacancy: -3227.0399657379216 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:45 -3216.089394* 0.7540 FIRE: 1 16:02:45 -3216.146101* 0.6905 FIRE: 2 16:02:45 -3216.241984* 0.5697 FIRE: 3 16:02:45 -3216.348382* 0.4044 FIRE: 4 16:02:45 -3216.465869* 0.3824 FIRE: 5 16:02:45 -3216.540033* 0.1560 FIRE: 6 16:02:45 -3216.559044* 0.1184 FIRE: 7 16:02:45 -3216.560283* 0.1145 FIRE: 8 16:02:45 -3216.562632* 0.1078 FIRE: 9 16:02:45 -3216.565844* 0.0988 FIRE: 10 16:02:45 -3216.569592* 0.0874 FIRE: 11 16:02:45 -3216.573510* 0.0740 FIRE: 12 16:02:45 -3216.577239* 0.0590 FIRE: 13 16:02:45 -3216.580482* 0.0433 FIRE: 14 16:02:45 -3216.583270* 0.0310 FIRE: 15 16:02:45 -3216.585309* 0.0250 FIRE: 16 16:02:45 -3216.586509* 0.0472 FIRE: 17 16:02:45 -3216.587064* 0.0638 FIRE: 18 16:02:45 -3216.587156* 0.0628 FIRE: 19 16:02:45 -3216.587333* 0.0610 FIRE: 20 16:02:45 -3216.587584* 0.0583 FIRE: 21 16:02:45 -3216.587894* 0.0548 FIRE: 22 16:02:45 -3216.588243* 0.0505 FIRE: 23 16:02:45 -3216.588610* 0.0455 FIRE: 24 16:02:45 -3216.588974* 0.0399 FIRE: 25 16:02:45 -3216.589350* 0.0332 FIRE: 26 16:02:45 -3216.589709* 0.0253 FIRE: 27 16:02:45 -3216.590016* 0.0163 FIRE: 28 16:02:45 -3216.590243* 0.0140 FIRE: 29 16:02:45 -3216.590384* 0.0171 FIRE: 30 16:02:45 -3216.590465* 0.0185 FIRE: 31 16:02:45 -3216.590530* 0.0178 FIRE: 32 16:02:45 -3216.590617* 0.0211 FIRE: 33 16:02:45 -3216.590732* 0.0214 FIRE: 34 16:02:45 -3216.590838* 0.0181 FIRE: 35 16:02:45 -3216.590869* 0.0115 FIRE: 36 16:02:45 -3216.590880* 0.0113 FIRE: 37 16:02:45 -3216.590901* 0.0109 FIRE: 38 16:02:45 -3216.590928* 0.0102 FIRE: 39 16:02:45 -3216.590960* 0.0094 FIRE: 40 16:02:45 -3216.590992* 0.0084 FIRE: 41 16:02:45 -3216.591022* 0.0072 FIRE: 42 16:02:45 -3216.591046* 0.0059 FIRE: 43 16:02:45 -3216.591067* 0.0042 FIRE: 44 16:02:45 -3216.591081* 0.0025 FIRE: 45 16:02:45 -3216.591090* 0.0029 FIRE: 46 16:02:45 -3216.591094* 0.0027 FIRE: 47 16:02:45 -3216.591095* 0.0026 FIRE: 48 16:02:45 -3216.591096* 0.0025 FIRE: 49 16:02:45 -3216.591098* 0.0023 FIRE: 50 16:02:45 -3216.591101* 0.0022 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.974716 Iterations: 500 Function evaluations: 852 Current VFE: 2.974715949689653 Energy of Supercell: -3227.0399657379216 Unrelaxed Cell Volume: 7779.648265407063 Current Relaxed Cell Volume: 7772.378469598427 Current Relaxation Volume: 7.269795808636445 Current Cell: [[ 1.98084873e+01 0.00000000e+00 0.00000000e+00] [-2.33647395e-07 1.98084874e+01 0.00000000e+00] [ 3.13209227e-08 -5.82872982e-08 1.98084875e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:51 -3216.595250* 0.0044 FIRE: 1 16:02:51 -3216.595255* 0.0039 FIRE: 2 16:02:51 -3216.595263* 0.0031 FIRE: 3 16:02:51 -3216.595270* 0.0019 FIRE: 4 16:02:51 -3216.595274* 0.0010 FIRE: 5 16:02:51 -3216.595274* 0.0014 FIRE: 6 16:02:51 -3216.595274* 0.0013 FIRE: 7 16:02:51 -3216.595274* 0.0012 FIRE: 8 16:02:51 -3216.595275* 0.0011 FIRE: 9 16:02:51 -3216.595275* 0.0009 Relaxation Completed. Steps: 9 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.974691 Iterations: 146 Function evaluations: 330 Current VFE: 2.9746906366053736 Energy of Supercell: -3227.0399657379216 Unrelaxed Cell Volume: 7779.648265407063 Current Relaxed Cell Volume: 7772.367735394061 Current Relaxation Volume: 7.280530013002135 Current Cell: [[ 1.98084783e+01 0.00000000e+00 0.00000000e+00] [-2.41133658e-07 1.98084784e+01 0.00000000e+00] [ 3.05805538e-08 -5.98813098e-08 1.98084781e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:53 -3216.595275* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.974691 Iterations: 115 Function evaluations: 282 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:55 -3216.595275* 0.0009 FIRE: 1 16:02:55 -3216.595275* 0.0007 FIRE: 2 16:02:55 -3216.595276* 0.0005 FIRE: 3 16:02:55 -3216.595276* 0.0004 FIRE: 4 16:02:55 -3216.595276* 0.0002 FIRE: 5 16:02:55 -3216.595277* 0.0003 FIRE: 6 16:02:55 -3216.595277* 0.0004 FIRE: 7 16:02:55 -3216.595277* 0.0003 FIRE: 8 16:02:55 -3216.595277* 0.0003 FIRE: 9 16:02:55 -3216.595277* 0.0002 FIRE: 10 16:02:55 -3216.595277* 0.0002 FIRE: 11 16:02:55 -3216.595277* 0.0002 FIRE: 12 16:02:55 -3216.595277* 0.0002 FIRE: 13 16:02:55 -3216.595277* 0.0001 FIRE: 14 16:02:55 -3216.595277* 0.0001 FIRE: 15 16:02:55 -3216.595277* 0.0001 FIRE: 16 16:02:55 -3216.595277* 0.0001 FIRE: 17 16:02:55 -3216.595277* 0.0001 FIRE: 18 16:02:55 -3216.595277* 0.0001 FIRE: 19 16:02:55 -3216.595277* 0.0001 FIRE: 20 16:02:55 -3216.595277* 0.0001 Optimization terminated successfully. Current function value: 2.974689 Iterations: 185 Function evaluations: 439 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.9746887570781837 Vacancy Formation Energy (unrelaxed): 3.4805718820152833 Unrelaxed Cell Volume: 7779.648265407063 Relaxed Cell Volume: 7772.367735394061 Relaxation Volume: 7.280530013002135 Relaxed Cell Vector: [19.808480294796425, -2.332221611843364e-07, 19.808481056239163, 3.152125701753646e-08, -6.100763361518709e-08, 19.80848027629927] Unrelaxed Cell Vector: [19.81466133892537, 0.0, 19.81466133892537, 0.0, 0.0, 19.81466133892537] Relaxed Cell: [[ 1.98084803e+01 0.00000000e+00 0.00000000e+00] [-2.33222161e-07 1.98084811e+01 0.00000000e+00] [ 3.15212570e-08 -6.10076336e-08 1.98084803e+01]] Unrelaxed Cell: [[19.81466134 0. 0. ] [ 0. 19.81466134 0. ] [ 0. 0. 19.81466134]] Supercell Size: 7 Unrelaxed Cell: [[23.1171049 0. 0. ] [ 0. 23.1171049 0. ] [ 0. 0. 23.1171049]] Unrelaxed Cell Vector: [23.11710489541293, 0.0, 23.11710489541293, 0.0, 0.0, 23.11710489541293] Unrelaxed Cell Energy: -5124.419945593088 Energy of Unrelaxed Cell With Vacancy: -5124.419945593088 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:58 -5113.469374* 0.7540 FIRE: 1 16:02:58 -5113.526081* 0.6905 FIRE: 2 16:02:58 -5113.621964* 0.5697 FIRE: 3 16:02:58 -5113.728362* 0.4044 FIRE: 4 16:02:58 -5113.845849* 0.3824 FIRE: 5 16:02:58 -5113.920013* 0.1560 FIRE: 6 16:02:58 -5113.939024* 0.1184 FIRE: 7 16:02:58 -5113.940265* 0.1145 FIRE: 8 16:02:58 -5113.942614* 0.1078 FIRE: 9 16:02:58 -5113.945828* 0.0988 FIRE: 10 16:02:58 -5113.949579* 0.0874 FIRE: 11 16:02:58 -5113.953501* 0.0740 FIRE: 12 16:02:58 -5113.957236* 0.0590 FIRE: 13 16:02:58 -5113.960487* 0.0433 FIRE: 14 16:02:58 -5113.963291* 0.0310 FIRE: 15 16:02:58 -5113.965358* 0.0249 FIRE: 16 16:02:58 -5113.966608* 0.0472 FIRE: 17 16:02:58 -5113.967252* 0.0638 FIRE: 18 16:02:58 -5113.967655* 0.0718 FIRE: 19 16:02:58 -5113.967784* 0.0705 FIRE: 20 16:02:58 -5113.968033* 0.0680 FIRE: 21 16:02:58 -5113.968384* 0.0643 FIRE: 22 16:02:58 -5113.968812* 0.0594 FIRE: 23 16:02:58 -5113.969284* 0.0535 FIRE: 24 16:02:58 -5113.969770* 0.0468 FIRE: 25 16:02:58 -5113.970237* 0.0393 FIRE: 26 16:02:58 -5113.970695* 0.0304 FIRE: 27 16:02:58 -5113.971098* 0.0200 FIRE: 28 16:02:58 -5113.971393* 0.0086 FIRE: 29 16:02:58 -5113.971547* 0.0127 FIRE: 30 16:02:58 -5113.971575* 0.0154 FIRE: 31 16:02:58 -5113.971585* 0.0152 FIRE: 32 16:02:58 -5113.971603* 0.0149 FIRE: 33 16:02:58 -5113.971630* 0.0143 FIRE: 34 16:02:58 -5113.971664* 0.0136 FIRE: 35 16:02:58 -5113.971704* 0.0127 FIRE: 36 16:02:58 -5113.971747* 0.0117 FIRE: 37 16:02:58 -5113.971793* 0.0106 FIRE: 38 16:02:59 -5113.971844* 0.0092 FIRE: 39 16:02:59 -5113.971899* 0.0076 FIRE: 40 16:02:59 -5113.971954* 0.0057 FIRE: 41 16:02:59 -5113.972007* 0.0045 FIRE: 42 16:02:59 -5113.972055* 0.0037 FIRE: 43 16:02:59 -5113.972096* 0.0051 FIRE: 44 16:02:59 -5113.972135* 0.0071 FIRE: 45 16:02:59 -5113.972174* 0.0083 FIRE: 46 16:02:59 -5113.972218* 0.0084 FIRE: 47 16:02:59 -5113.972266* 0.0074 FIRE: 48 16:02:59 -5113.972309* 0.0050 FIRE: 49 16:02:59 -5113.972332* 0.0017 FIRE: 50 16:02:59 -5113.972322* 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: 2.975004 Iterations: 349 Function evaluations: 644 Current VFE: 2.9750040463868572 Energy of Supercell: -5124.419945593088 Unrelaxed Cell Volume: 12353.793310345476 Current Relaxed Cell Volume: 12346.518778552883 Current Relaxation Volume: 7.274531792592825 Current Cell: [[2.31125655e+01 0.00000000e+00 0.00000000e+00] [2.50577239e-05 2.31125683e+01 0.00000000e+00] [2.70299829e-05 8.77131305e-05 2.31125657e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:03:04 -5113.974942* 0.0021 FIRE: 1 16:03:04 -5113.974945* 0.0017 FIRE: 2 16:03:04 -5113.974950* 0.0011 FIRE: 3 16:03:04 -5113.974954* 0.0007 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.974991 Iterations: 332 Function evaluations: 613 Current VFE: 2.9749913188943538 Energy of Supercell: -5124.419945593088 Unrelaxed Cell Volume: 12353.793310345476 Current Relaxed Cell Volume: 12346.518425634502 Current Relaxation Volume: 7.27488471097422 Current Cell: [[ 2.31125671e+01 0.00000000e+00 0.00000000e+00] [-1.68467440e-08 2.31125665e+01 0.00000000e+00] [ 1.51987519e-07 4.12796532e-07 2.31125653e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:03:09 -5113.974954* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.974991 Iterations: 113 Function evaluations: 290 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:03:12 -5113.974954* 0.0007 FIRE: 1 16:03:12 -5113.974955* 0.0007 FIRE: 2 16:03:12 -5113.974956* 0.0006 FIRE: 3 16:03:12 -5113.974957* 0.0005 FIRE: 4 16:03:12 -5113.974959* 0.0005 FIRE: 5 16:03:12 -5113.974960* 0.0004 FIRE: 6 16:03:12 -5113.974961* 0.0005 FIRE: 7 16:03:12 -5113.974962* 0.0004 FIRE: 8 16:03:12 -5113.974962* 0.0003 FIRE: 9 16:03:12 -5113.974963* 0.0003 FIRE: 10 16:03:12 -5113.974963* 0.0003 FIRE: 11 16:03:12 -5113.974963* 0.0003 FIRE: 12 16:03:12 -5113.974963* 0.0003 FIRE: 13 16:03:12 -5113.974963* 0.0002 FIRE: 14 16:03:12 -5113.974963* 0.0002 FIRE: 15 16:03:12 -5113.974963* 0.0002 FIRE: 16 16:03:12 -5113.974963* 0.0001 FIRE: 17 16:03:12 -5113.974963* 0.0001 FIRE: 18 16:03:12 -5113.974963* 0.0000 FIRE: 19 16:03:12 -5113.974963* 0.0001 FIRE: 20 16:03:12 -5113.974963* 0.0001 Optimization terminated successfully. Current function value: 2.974983 Iterations: 185 Function evaluations: 429 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.974982886842554 Vacancy Formation Energy (unrelaxed): 3.4805718820171023 Unrelaxed Cell Volume: 12353.793310345476 Relaxed Cell Volume: 12346.518425634502 Relaxation Volume: 7.27488471097422 Relaxed Cell Vector: [23.112567624175732, -1.6731950195872856e-08, 23.11256712730117, 1.5352474413821536e-07, 4.239825684393856e-07, 23.112567147960707] Unrelaxed Cell Vector: [23.11710489541293, 0.0, 23.11710489541293, 0.0, 0.0, 23.11710489541293] Relaxed Cell: [[ 2.31125676e+01 0.00000000e+00 0.00000000e+00] [-1.67319502e-08 2.31125671e+01 0.00000000e+00] [ 1.53524744e-07 4.23982568e-07 2.31125671e+01]] Unrelaxed Cell: [[23.1171049 0. 0. ] [ 0. 23.1171049 0. ] [ 0. 0. 23.1171049]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [3.480571882018694, 3.4805718820152833, 3.4805718820171023] Formation Energy By Size: [2.974778391063637, 2.9746887570781837, 2.974982886842554] Relaxation Volume By Size: [7.2846399395539265, 7.280530013002135, 7.27488471097422] [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: [3.48057188 3.48057188] Fitting Results: (array([3.48057188e+00, 1.01182970e-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: [2.97477839 2.97468876] Fitting Results: (array([2.97456563, 0.0265947 ]), 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: [7.28463994 7.28053001] Fitting Results: (array([7.27488451, 1.21942876]), 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: [3.48057188 3.48057188] Fitting Results: (array([ 3.48057188e+00, -1.06139702e-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: [2.97468876 2.97498289] Fitting Results: (array([ 2.97548314, -0.1715865 ]), 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: [7.28053001 7.27488471] Fitting Results: (array([7.26528325, 3.29330029]), 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: [3.48057188 3.48057188 3.48057188] Fitting Results: (array([3.48057188e+00, 4.10255636e-10]), array([3.57309323e-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: [2.97477839 2.97468876 2.97498289] Fitting Results: (array([ 2.97497695, -0.03093017]), array([3.26513891e-08]), 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: [7.28463994 7.28053001 7.27488471] Fitting Results: (array([7.27058029, 1.82139899]), array([3.57553013e-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: [3.48057188 3.48057188 3.48057188] Fitting Results: (array([ 3.48057188e+00, -1.21800996e-08, 5.36728591e-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: [2.97477839 2.97468876 2.97498289] Fitting Results: (array([ 2.97644504, -1.23448711, 5.13077993]), 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: [7.28463994 7.28053001 7.27488471] Fitting Results: (array([ 7.25521742, 14.41604691, -53.6911588 ]), 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: [3.48057188 3.48057188 3.48057188] Fitting Results: (array([ 3.48057188e+00, -6.13330907e-09, 1.25822943e-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: [2.97477839 2.97468876 2.97498289] Fitting Results: (array([ 2.9761811 , -0.65645284, 12.02786364]), 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: [7.28463994 7.28053001 7.27488471] Fitting Results: (array([ 7.25797945, 8.36719472, -125.8658422 ]), 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: [3.48057188 3.48057188 3.48057188] Fitting Results: (array([ 3.48057188e+00, -4.13756223e-09, 4.07738238e-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: [2.97477839 2.97468876 2.97498289] Fitting Results: (array([ 2.97600923, -0.46567229, 38.97715169]), 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: [7.28463994 7.28053001 7.27488471] Fitting Results: (array([ 7.25977794, 6.37076744, -407.87725646]), 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: [[3.4805718820105995, 3.4805718820201963], [3.4805718820149023], [3.480571882030258], [3.480571882027497], [3.4805718820257003]] Formation Energy Fits By Size: [[2.974565633471792, 2.975483139040224], [2.9749769489902267], [2.976445040039383], [2.9761810974533693], [2.976009231682672]] Relaxation Volume Fits By Size: [[7.274884509496928, 7.265283252407058], [7.270580289257383], [7.255217418361227], [7.257979451325908], [7.259777944442684]] [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" 3.4805718820201963 "source-unit" "eV" "source-std-uncert-value" 8.432051799906368e-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" 3.302443556487561 "source-unit" "angstrom" } "host-b" { "source-value" 3.302443556487561 "source-unit" "angstrom" } "host-c" { "source-value" 3.302443556487561 "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" 7.469999920689574 "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" 3.302443556487561 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.302443556487561 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.302443556487561 "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" 2.975483139040224 "source-unit" "eV" "source-std-uncert-value" 0.0009619379562532777 } "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" 3.302443556487561 "source-unit" "angstrom" } "host-b" { "source-value" 3.302443556487561 "source-unit" "angstrom" } "host-c" { "source-value" 3.302443556487561 "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" 7.469999920689574 "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" 3.302443556487561 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.302443556487561 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.302443556487561 "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" 7.265283252407058 "source-unit" "angstrom^3" "source-std-uncert-value" 0.010197267264301953 } "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" 3.302443556487561 "source-unit" "angstrom" } "host-b" { "source-value" 3.302443556487561 "source-unit" "angstrom" } "host-c" { "source-value" 3.302443556487561 "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" ] } } ]