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_LiyanageKimHouze_2014_FeC__MO_075279800195_002 [2.850997865200043] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.25498933 0. 0. ] [ 0. 14.25498933 0. ] [ 0. 0. 14.25498933]] Unrelaxed Cell Vector: [14.254989326000215, 0.0, 14.254989326000215, 0.0, 0.0, 14.254989326000215] Unrelaxed Cell Energy: -1069.9998926616515 Energy of Unrelaxed Cell With Vacancy: -1069.9998926616515 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:37 -1062.823117* 0.5656 FIRE: 1 16:02:37 -1062.850930* 0.5354 FIRE: 2 16:02:37 -1062.900983* 0.4776 FIRE: 3 16:02:37 -1062.963978* 0.3974 FIRE: 4 16:02:37 -1063.029848* 0.3021 FIRE: 5 16:02:37 -1063.090567* 0.2003 FIRE: 6 16:02:37 -1063.141522* 0.1572 FIRE: 7 16:02:37 -1063.180875* 0.1279 FIRE: 8 16:02:37 -1063.210235* 0.1147 FIRE: 9 16:02:37 -1063.230925* 0.0817 FIRE: 10 16:02:37 -1063.242711* 0.0775 FIRE: 11 16:02:37 -1063.240823* 0.0742 FIRE: 12 16:02:37 -1063.242215* 0.0710 FIRE: 13 16:02:37 -1063.244800* 0.0689 FIRE: 14 16:02:37 -1063.248220* 0.0679 FIRE: 15 16:02:37 -1063.252024* 0.0662 FIRE: 16 16:02:37 -1063.255755* 0.0634 FIRE: 17 16:02:37 -1063.259030* 0.0589 FIRE: 18 16:02:37 -1063.261607* 0.0523 FIRE: 19 16:02:37 -1063.263550* 0.0420 FIRE: 20 16:02:37 -1063.264673* 0.0273 FIRE: 21 16:02:37 -1063.264906* 0.0187 FIRE: 22 16:02:37 -1063.264951* 0.0182 FIRE: 23 16:02:37 -1063.265039* 0.0172 FIRE: 24 16:02:37 -1063.265161* 0.0158 FIRE: 25 16:02:37 -1063.265309* 0.0139 FIRE: 26 16:02:37 -1063.265472* 0.0120 FIRE: 27 16:02:37 -1063.265638* 0.0110 FIRE: 28 16:02:37 -1063.265796* 0.0099 FIRE: 29 16:02:37 -1063.265950* 0.0084 FIRE: 30 16:02:37 -1063.266086* 0.0066 FIRE: 31 16:02:37 -1063.266190* 0.0068 FIRE: 32 16:02:37 -1063.266255* 0.0072 FIRE: 33 16:02:37 -1063.266287* 0.0097 FIRE: 34 16:02:37 -1063.266296* 0.0110 FIRE: 35 16:02:37 -1063.266301* 0.0108 FIRE: 36 16:02:37 -1063.266309* 0.0105 FIRE: 37 16:02:37 -1063.266322* 0.0100 FIRE: 38 16:02:37 -1063.266337* 0.0094 FIRE: 39 16:02:37 -1063.266354* 0.0086 FIRE: 40 16:02:37 -1063.266372* 0.0078 FIRE: 41 16:02:37 -1063.266390* 0.0068 FIRE: 42 16:02:37 -1063.266408* 0.0056 FIRE: 43 16:02:37 -1063.266424* 0.0043 FIRE: 44 16:02:37 -1063.266438* 0.0042 FIRE: 45 16:02:37 -1063.266448* 0.0045 FIRE: 46 16:02:37 -1063.266455* 0.0046 FIRE: 47 16:02:37 -1063.266460* 0.0042 FIRE: 48 16:02:37 -1063.266465* 0.0035 FIRE: 49 16:02:37 -1063.266472* 0.0027 FIRE: 50 16:02:37 -1063.266479* 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: 2.449024 Iterations: 405 Function evaluations: 728 Current VFE: 2.449024170765597 Energy of Supercell: -1069.9998926616515 Unrelaxed Cell Volume: 2896.6811243486954 Current Relaxed Cell Volume: 2891.7446812523035 Current Relaxation Volume: 4.93644309639194 Current Cell: [[1.42468875e+01 0.00000000e+00 0.00000000e+00] [4.19229920e-05 1.42468874e+01 0.00000000e+00] [1.32842368e-05 3.74574578e-05 1.42468863e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:40 -1063.270869* 0.0032 FIRE: 1 16:02:40 -1063.270872* 0.0029 FIRE: 2 16:02:40 -1063.270878* 0.0023 FIRE: 3 16:02:40 -1063.270884* 0.0016 FIRE: 4 16:02:40 -1063.270889* 0.0011 FIRE: 5 16:02:40 -1063.270892* 0.0007 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.449001 Iterations: 372 Function evaluations: 671 Current VFE: 2.449001025583584 Energy of Supercell: -1069.9998926616515 Unrelaxed Cell Volume: 2896.6811243486954 Current Relaxed Cell Volume: 2891.7387844221294 Current Relaxation Volume: 4.942339926566092 Current Cell: [[1.42468776e+01 0.00000000e+00 0.00000000e+00] [1.93899427e-07 1.42468771e+01 0.00000000e+00] [1.96114519e-07 1.94696474e-07 1.42468775e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:43 -1063.270892* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.449001 Iterations: 120 Function evaluations: 288 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:45 -1063.270892* 0.0007 FIRE: 1 16:02:45 -1063.270892* 0.0006 FIRE: 2 16:02:45 -1063.270893* 0.0005 FIRE: 3 16:02:45 -1063.270893* 0.0003 FIRE: 4 16:02:45 -1063.270893* 0.0004 FIRE: 5 16:02:45 -1063.270894* 0.0005 FIRE: 6 16:02:45 -1063.270894* 0.0005 FIRE: 7 16:02:45 -1063.270894* 0.0004 FIRE: 8 16:02:45 -1063.270894* 0.0003 FIRE: 9 16:02:45 -1063.270894* 0.0003 FIRE: 10 16:02:45 -1063.270894* 0.0003 FIRE: 11 16:02:45 -1063.270894* 0.0003 FIRE: 12 16:02:45 -1063.270894* 0.0003 FIRE: 13 16:02:45 -1063.270894* 0.0003 FIRE: 14 16:02:45 -1063.270894* 0.0002 FIRE: 15 16:02:45 -1063.270894* 0.0002 FIRE: 16 16:02:45 -1063.270894* 0.0002 FIRE: 17 16:02:45 -1063.270894* 0.0001 FIRE: 18 16:02:45 -1063.270894* 0.0001 FIRE: 19 16:02:45 -1063.270894* 0.0001 FIRE: 20 16:02:45 -1063.270894* 0.0001 Optimization terminated successfully. Current function value: 2.448999 Iterations: 150 Function evaluations: 378 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.4489989413550575 Vacancy Formation Energy (unrelaxed): 2.8967757177133535 Unrelaxed Cell Volume: 2896.6811243486954 Relaxed Cell Volume: 2891.7387844221294 Relaxation Volume: 4.942339926566092 Relaxed Cell Vector: [14.246877397918038, 1.929195490603607e-07, 14.246876989733181, 1.9941526710494225e-07, 1.9844268532430588e-07, 14.246877238014916] Unrelaxed Cell Vector: [14.254989326000215, 0.0, 14.254989326000215, 0.0, 0.0, 14.254989326000215] Relaxed Cell: [[1.42468774e+01 0.00000000e+00 0.00000000e+00] [1.92919549e-07 1.42468770e+01 0.00000000e+00] [1.99415267e-07 1.98442685e-07 1.42468772e+01]] Unrelaxed Cell: [[14.25498933 0. 0. ] [ 0. 14.25498933 0. ] [ 0. 0. 14.25498933]] Supercell Size: 6 Unrelaxed Cell: [[17.10598719 0. 0. ] [ 0. 17.10598719 0. ] [ 0. 0. 17.10598719]] Unrelaxed Cell Vector: [17.10598719120026, 0.0, 17.10598719120026, 0.0, 0.0, 17.10598719120026] Unrelaxed Cell Energy: -1848.9598145193106 Energy of Unrelaxed Cell With Vacancy: -1848.9598145193106 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:47 -1841.783039* 0.5656 FIRE: 1 16:02:47 -1841.810852* 0.5354 FIRE: 2 16:02:47 -1841.860911* 0.4776 FIRE: 3 16:02:47 -1841.923916* 0.3974 FIRE: 4 16:02:47 -1841.989793* 0.3021 FIRE: 5 16:02:47 -1842.050502* 0.2003 FIRE: 6 16:02:47 -1842.101418* 0.1571 FIRE: 7 16:02:47 -1842.140721* 0.1279 FIRE: 8 16:02:47 -1842.170053* 0.1147 FIRE: 9 16:02:47 -1842.190781* 0.0818 FIRE: 10 16:02:47 -1842.202794* 0.0776 FIRE: 11 16:02:47 -1842.201729* 0.0744 FIRE: 12 16:02:47 -1842.203216* 0.0712 FIRE: 13 16:02:47 -1842.205989* 0.0690 FIRE: 14 16:02:47 -1842.209687* 0.0680 FIRE: 15 16:02:47 -1842.213854* 0.0662 FIRE: 16 16:02:47 -1842.218024* 0.0634 FIRE: 17 16:02:47 -1842.221802* 0.0589 FIRE: 18 16:02:47 -1842.224930* 0.0523 FIRE: 19 16:02:47 -1842.227499* 0.0421 FIRE: 20 16:02:47 -1842.229267* 0.0275 FIRE: 21 16:02:47 -1842.230041* 0.0217 FIRE: 22 16:02:47 -1842.230083* 0.0212 FIRE: 23 16:02:47 -1842.230163* 0.0202 FIRE: 24 16:02:47 -1842.230275* 0.0188 FIRE: 25 16:02:47 -1842.230408* 0.0170 FIRE: 26 16:02:47 -1842.230553* 0.0148 FIRE: 27 16:02:47 -1842.230698* 0.0123 FIRE: 28 16:02:47 -1842.230832* 0.0096 FIRE: 29 16:02:47 -1842.230958* 0.0064 FIRE: 30 16:02:47 -1842.231061* 0.0060 FIRE: 31 16:02:47 -1842.231131* 0.0064 FIRE: 32 16:02:47 -1842.231166* 0.0064 FIRE: 33 16:02:47 -1842.231175* 0.0066 FIRE: 34 16:02:47 -1842.231179* 0.0065 FIRE: 35 16:02:47 -1842.231186* 0.0063 FIRE: 36 16:02:47 -1842.231196* 0.0059 FIRE: 37 16:02:47 -1842.231208* 0.0055 FIRE: 38 16:02:47 -1842.231221* 0.0050 FIRE: 39 16:02:47 -1842.231235* 0.0045 FIRE: 40 16:02:47 -1842.231249* 0.0041 FIRE: 41 16:02:47 -1842.231264* 0.0036 FIRE: 42 16:02:47 -1842.231277* 0.0030 FIRE: 43 16:02:47 -1842.231288* 0.0024 FIRE: 44 16:02:47 -1842.231294* 0.0028 FIRE: 45 16:02:47 -1842.231297* 0.0033 FIRE: 46 16:02:47 -1842.231298* 0.0036 FIRE: 47 16:02:47 -1842.231298* 0.0035 FIRE: 48 16:02:47 -1842.231299* 0.0034 FIRE: 49 16:02:47 -1842.231300* 0.0033 FIRE: 50 16:02:47 -1842.231302* 0.0032 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.445949 Iterations: 287 Function evaluations: 561 Current VFE: 2.4459491029965648 Energy of Supercell: -1848.9598145193106 Unrelaxed Cell Volume: 5005.4649828745405 Current Relaxed Cell Volume: 5000.501774637286 Current Relaxation Volume: 4.963208237254548 Current Cell: [[1.71003315e+01 0.00000000e+00 0.00000000e+00] [5.58244067e-05 1.71003309e+01 0.00000000e+00] [6.52957966e-05 3.60885028e-05 1.71003319e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:50 -1842.233866* 0.0021 FIRE: 1 16:02:50 -1842.233868* 0.0020 FIRE: 2 16:02:50 -1842.233872* 0.0018 FIRE: 3 16:02:50 -1842.233876* 0.0016 FIRE: 4 16:02:50 -1842.233879* 0.0012 FIRE: 5 16:02:50 -1842.233881* 0.0009 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.445934 Iterations: 271 Function evaluations: 505 Current VFE: 2.4459343533796982 Energy of Supercell: -1848.9598145193106 Unrelaxed Cell Volume: 5005.4649828745405 Current Relaxed Cell Volume: 5000.502029230389 Current Relaxation Volume: 4.962953644151639 Current Cell: [[ 1.71003311e+01 0.00000000e+00 0.00000000e+00] [ 6.05669663e-07 1.71003331e+01 0.00000000e+00] [ 3.02996716e-07 -4.23920976e-08 1.71003310e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:53 -1842.233881* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.445934 Iterations: 137 Function evaluations: 312 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:55 -1842.233881* 0.0009 FIRE: 1 16:02:55 -1842.233881* 0.0009 FIRE: 2 16:02:55 -1842.233882* 0.0009 FIRE: 3 16:02:55 -1842.233883* 0.0008 FIRE: 4 16:02:55 -1842.233884* 0.0008 FIRE: 5 16:02:55 -1842.233885* 0.0007 FIRE: 6 16:02:55 -1842.233886* 0.0006 FIRE: 7 16:02:55 -1842.233886* 0.0006 FIRE: 8 16:02:55 -1842.233887* 0.0004 FIRE: 9 16:02:55 -1842.233888* 0.0002 FIRE: 10 16:02:55 -1842.233888* 0.0002 FIRE: 11 16:02:55 -1842.233888* 0.0002 FIRE: 12 16:02:55 -1842.233888* 0.0002 FIRE: 13 16:02:55 -1842.233888* 0.0002 FIRE: 14 16:02:55 -1842.233888* 0.0001 FIRE: 15 16:02:55 -1842.233888* 0.0001 FIRE: 16 16:02:55 -1842.233888* 0.0001 FIRE: 17 16:02:55 -1842.233888* 0.0001 FIRE: 18 16:02:55 -1842.233888* 0.0001 FIRE: 19 16:02:55 -1842.233888* 0.0001 FIRE: 20 16:02:55 -1842.233888* 0.0001 Optimization terminated successfully. Current function value: 2.445927 Iterations: 183 Function evaluations: 432 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.44592707609263 Vacancy Formation Energy (unrelaxed): 2.8967757177133535 Unrelaxed Cell Volume: 5005.4649828745405 Relaxed Cell Volume: 5000.502029230389 Relaxation Volume: 4.962953644151639 Relaxed Cell Vector: [17.100331951014436, 6.195937189925994e-07, 17.100331302425143, 3.0346110244744364e-07, -4.287251519241746e-08, 17.100331995062458] Unrelaxed Cell Vector: [17.10598719120026, 0.0, 17.10598719120026, 0.0, 0.0, 17.10598719120026] Relaxed Cell: [[ 1.71003320e+01 0.00000000e+00 0.00000000e+00] [ 6.19593719e-07 1.71003313e+01 0.00000000e+00] [ 3.03461102e-07 -4.28725152e-08 1.71003320e+01]] Unrelaxed Cell: [[17.10598719 0. 0. ] [ 0. 17.10598719 0. ] [ 0. 0. 17.10598719]] Supercell Size: 7 Unrelaxed Cell: [[19.95698506 0. 0. ] [ 0. 19.95698506 0. ] [ 0. 0. 19.95698506]] Unrelaxed Cell Vector: [19.956985056400303, 0.0, 19.956985056400303, 0.0, 0.0, 19.956985056400303] Unrelaxed Cell Energy: -2936.0797054634554 Energy of Unrelaxed Cell With Vacancy: -2936.0797054634554 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:58 -2928.902930* 0.5656 FIRE: 1 16:02:58 -2928.930743* 0.5354 FIRE: 2 16:02:58 -2928.980802* 0.4776 FIRE: 3 16:02:58 -2929.043808* 0.3974 FIRE: 4 16:02:58 -2929.109687* 0.3021 FIRE: 5 16:02:58 -2929.170395* 0.2003 FIRE: 6 16:02:58 -2929.221311* 0.1571 FIRE: 7 16:02:58 -2929.260612* 0.1279 FIRE: 8 16:02:58 -2929.289940* 0.1147 FIRE: 9 16:02:58 -2929.310670* 0.0818 FIRE: 10 16:02:58 -2929.322695* 0.0776 FIRE: 11 16:02:58 -2929.321686* 0.0745 FIRE: 12 16:02:58 -2929.323181* 0.0712 FIRE: 13 16:02:58 -2929.325973* 0.0690 FIRE: 14 16:02:58 -2929.329700* 0.0680 FIRE: 15 16:02:58 -2929.333911* 0.0662 FIRE: 16 16:02:58 -2929.338144* 0.0634 FIRE: 17 16:02:58 -2929.342011* 0.0589 FIRE: 18 16:02:58 -2929.345261* 0.0523 FIRE: 19 16:02:58 -2929.348013* 0.0422 FIRE: 20 16:02:58 -2929.350050* 0.0278 FIRE: 21 16:02:58 -2929.351196* 0.0221 FIRE: 22 16:02:58 -2929.351305* 0.0218 FIRE: 23 16:02:58 -2929.351360* 0.0214 FIRE: 24 16:02:58 -2929.351466* 0.0205 FIRE: 25 16:02:58 -2929.351615* 0.0191 FIRE: 26 16:02:58 -2929.351798* 0.0174 FIRE: 27 16:02:58 -2929.352001* 0.0153 FIRE: 28 16:02:58 -2929.352211* 0.0129 FIRE: 29 16:02:58 -2929.352414* 0.0104 FIRE: 30 16:02:58 -2929.352616* 0.0091 FIRE: 31 16:02:58 -2929.352796* 0.0078 FIRE: 32 16:02:58 -2929.352932* 0.0059 FIRE: 33 16:02:58 -2929.353001* 0.0040 FIRE: 34 16:02:58 -2929.352998* 0.0042 FIRE: 35 16:02:58 -2929.353001* 0.0041 FIRE: 36 16:02:58 -2929.353006* 0.0040 FIRE: 37 16:02:58 -2929.353013* 0.0039 FIRE: 38 16:02:58 -2929.353021* 0.0037 FIRE: 39 16:02:58 -2929.353031* 0.0035 FIRE: 40 16:02:58 -2929.353042* 0.0033 FIRE: 41 16:02:58 -2929.353053* 0.0030 FIRE: 42 16:02:58 -2929.353065* 0.0027 FIRE: 43 16:02:58 -2929.353077* 0.0024 FIRE: 44 16:02:58 -2929.353088* 0.0020 FIRE: 45 16:02:58 -2929.353098* 0.0016 FIRE: 46 16:02:58 -2929.353105* 0.0019 FIRE: 47 16:02:58 -2929.353110* 0.0025 FIRE: 48 16:02:58 -2929.353114* 0.0028 FIRE: 49 16:02:58 -2929.353117* 0.0027 FIRE: 50 16:02:58 -2929.353120* 0.0023 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.444971 Iterations: 343 Function evaluations: 639 Current VFE: 2.444971255159089 Energy of Supercell: -2936.0797054634554 Unrelaxed Cell Volume: 7948.493005212813 Current Relaxed Cell Volume: 7943.527998457408 Current Relaxation Volume: 4.965006755404829 Current Cell: [[ 1.99528296e+01 0.00000000e+00 0.00000000e+00] [ 2.36872043e-06 1.99528284e+01 0.00000000e+00] [-4.69331494e-07 2.57279379e-06 1.99528286e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:03:04 -2929.354735* 0.0022 FIRE: 1 16:03:04 -2929.354737* 0.0021 FIRE: 2 16:03:04 -2929.354741* 0.0019 FIRE: 3 16:03:04 -2929.354745* 0.0016 FIRE: 4 16:03:04 -2929.354749* 0.0012 FIRE: 5 16:03:04 -2929.354752* 0.0008 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.444953 Iterations: 147 Function evaluations: 334 Current VFE: 2.444953474379872 Energy of Supercell: -2936.0797054634554 Unrelaxed Cell Volume: 7948.493005212813 Current Relaxed Cell Volume: 7943.524450292122 Current Relaxation Volume: 4.968554920690622 Current Cell: [[ 1.99528263e+01 0.00000000e+00 0.00000000e+00] [ 2.34532251e-06 1.99528257e+01 0.00000000e+00] [-4.80379971e-07 2.59734563e-06 1.99528255e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:03:07 -2929.354752* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.444953 Iterations: 118 Function evaluations: 300 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:03:09 -2929.354752* 0.0008 FIRE: 1 16:03:09 -2929.354753* 0.0007 FIRE: 2 16:03:09 -2929.354753* 0.0007 FIRE: 3 16:03:09 -2929.354754* 0.0006 FIRE: 4 16:03:09 -2929.354754* 0.0005 FIRE: 5 16:03:09 -2929.354755* 0.0004 FIRE: 6 16:03:09 -2929.354755* 0.0003 FIRE: 7 16:03:09 -2929.354756* 0.0003 FIRE: 8 16:03:09 -2929.354756* 0.0003 FIRE: 9 16:03:09 -2929.354757* 0.0002 FIRE: 10 16:03:09 -2929.354757* 0.0002 FIRE: 11 16:03:09 -2929.354758* 0.0001 FIRE: 12 16:03:09 -2929.354758* 0.0001 FIRE: 13 16:03:09 -2929.354758* 0.0001 FIRE: 14 16:03:09 -2929.354758* 0.0001 FIRE: 15 16:03:09 -2929.354758* 0.0000 FIRE: 16 16:03:09 -2929.354758* 0.0000 FIRE: 17 16:03:09 -2929.354758* 0.0000 FIRE: 18 16:03:09 -2929.354758* 0.0000 FIRE: 19 16:03:09 -2929.354758* 0.0000 FIRE: 20 16:03:09 -2929.354758* 0.0000 Optimization terminated successfully. Current function value: 2.444948 Iterations: 177 Function evaluations: 429 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.4449481178903625 Vacancy Formation Energy (unrelaxed): 2.8967757177133535 Unrelaxed Cell Volume: 7948.493005212813 Relaxed Cell Volume: 7943.524450292122 Relaxation Volume: 4.968554920690622 Relaxed Cell Vector: [19.952824038740445, 2.4162045478505485e-06, 19.952824377728295, -4.886346912281122e-07, 2.5121232289882186e-06, 19.95282348542628] Unrelaxed Cell Vector: [19.956985056400303, 0.0, 19.956985056400303, 0.0, 0.0, 19.956985056400303] Relaxed Cell: [[ 1.99528240e+01 0.00000000e+00 0.00000000e+00] [ 2.41620455e-06 1.99528244e+01 0.00000000e+00] [-4.88634691e-07 2.51212323e-06 1.99528235e+01]] Unrelaxed Cell: [[19.95698506 0. 0. ] [ 0. 19.95698506 0. ] [ 0. 0. 19.95698506]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.8967757177133535, 2.8967757177133535, 2.8967757177133535] Formation Energy By Size: [2.4489989413550575, 2.44592707609263, 2.4449481178903625] Relaxation Volume By Size: [4.942339926566092, 4.962953644151639, 4.968554920690622] [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: [2.89677572 2.89677572] Fitting Results: (array([2.89677572e+00, 9.42080426e-19]), 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: [2.44899894 2.44592708] Fitting Results: (array([2.44170748, 0.91143255]), 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: [4.94233993 4.96295364] Fitting Results: (array([ 4.99126919, -6.11615796]), 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: [2.89677572 2.89677572] Fitting Results: (array([2.89677572e+00, 2.46740900e-18]), 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: [2.44592708 2.44494812] Fitting Results: (array([2.44328312, 0.57109492]), 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: [4.96295364 4.96855492] Fitting Results: (array([ 4.9780815 , -3.26761714]), 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: [2.89677572 2.89677572 2.89677572] Fitting Results: (array([2.89677572e+00, 2.64220552e-18]), array([0.]), 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: [2.44899894 2.44592708 2.44494812] Fitting Results: (array([2.44241384, 0.81264479]), array([9.6293434e-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: [4.94233993 4.96295364 4.96855492] Fitting Results: (array([ 4.98535718, -5.28932913]), array([6.74561639e-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: [2.89677572 2.89677572 2.89677572] Fitting Results: (array([ 2.89677572e+00, -2.30438216e-18, -4.62724539e-19]), 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: [2.44899894 2.44592708 2.44494812] Fitting Results: (array([ 2.444935 , -1.2542299 , 8.81111549]), 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: [4.94233993 4.96295364 4.96855492] Fitting Results: (array([ 4.9642557 , 12.00989519, -73.74683325]), 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: [2.89677572 2.89677572 2.89677572] Fitting Results: (array([ 2.89677572e+00, -2.99606696e-18, -1.55499300e-19]), 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: [2.44899894 2.44592708 2.44494812] Fitting Results: (array([ 2.44448173, -0.26156861, 20.6555138 ]), 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: [4.94233993 4.96295364 4.96855492] Fitting Results: (array([ 4.96804945, 3.70156838, -172.88148523]), 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: [2.89677572 2.89677572 2.89677572] Fitting Results: (array([2.89677572e+00, 1.25833922e-17, 3.44070056e-20]), 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: [2.44899894 2.44592708 2.44494812] Fitting Results: (array([2.44418658e+00, 6.60598472e-02, 6.69356686e+01]), 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: [4.94233993 4.96295364 4.96855492] Fitting Results: (array([ 4.97051975, 0.95940016, -560.23480761]), 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: [[2.896775717713354, 2.8967757177133535], [2.8967757177133544], [2.8967757177133535], [2.896775717713353], [2.896775717713355]] Formation Energy Fits By Size: [[2.441707480951934, 2.4432831181132784], [2.4424138352653904], [2.444934995782429], [2.4444817257846276], [2.4441865797883615]] Relaxation Volume Fits By Size: [[4.9912691902856325, 4.978081501260862], [4.985357181318272], [4.964255698251013], [4.968049454784503], [4.970519752966837]] [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" 2.8967757177133535 "source-unit" "eV" "source-std-uncert-value" 5.356489509722451e-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" 2.850997865200043 "source-unit" "angstrom" } "host-b" { "source-value" 2.850997865200043 "source-unit" "angstrom" } "host-c" { "source-value" 2.850997865200043 "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" 4.279999570646572 "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" 2.850997865200043 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.850997865200043 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.850997865200043 "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" 2.4432831181132784 "source-unit" "eV" "source-std-uncert-value" 0.0016518863537840845 } "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" 2.850997865200043 "source-unit" "angstrom" } "host-b" { "source-value" 2.850997865200043 "source-unit" "angstrom" } "host-c" { "source-value" 2.850997865200043 "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" 4.279999570646572 "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" 2.850997865200043 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.850997865200043 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.850997865200043 "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" 4.978081501260862 "source-unit" "angstrom^3" "source-std-uncert-value" 0.014009272837239786 } "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" 2.850997865200043 "source-unit" "angstrom" } "host-b" { "source-value" 2.850997865200043 "source-unit" "angstrom" } "host-c" { "source-value" 2.850997865200043 "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" ] } } ]