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 Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 [2.836713165044785] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.18356583 0. 0. ] [ 0. 14.18356583 0. ] [ 0. 0. 14.18356583]] Unrelaxed Cell Vector: [14.183565825223925, 0.0, 14.183565825223925, 0.0, 0.0, 14.183565825223925] Unrelaxed Cell Energy: -1121.3546000765898 Energy of Unrelaxed Cell With Vacancy: -1121.3546000765898 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:28:46 -1113.769452* 0.4595 FIRE: 1 15:28:46 -1113.795795* 0.4287 FIRE: 2 15:28:47 -1113.841365* 0.3687 FIRE: 3 15:28:47 -1113.894108* 0.2833 FIRE: 4 15:28:47 -1113.940718* 0.1787 FIRE: 5 15:28:47 -1113.970682* 0.0988 FIRE: 6 15:28:47 -1113.983729* 0.0878 FIRE: 7 15:28:47 -1113.980683* 0.1249 FIRE: 8 15:28:47 -1113.981164* 0.1220 FIRE: 9 15:28:47 -1113.982080* 0.1162 FIRE: 10 15:28:48 -1113.983346* 0.1077 FIRE: 11 15:28:48 -1113.984843* 0.0968 FIRE: 12 15:28:48 -1113.986437* 0.0838 FIRE: 13 15:28:48 -1113.987987* 0.0692 FIRE: 14 15:28:48 -1113.989366* 0.0532 FIRE: 15 15:28:48 -1113.990568* 0.0349 FIRE: 16 15:28:48 -1113.991408* 0.0148 FIRE: 17 15:28:48 -1113.991733* 0.0142 FIRE: 18 15:28:48 -1113.991742* 0.0140 FIRE: 19 15:28:48 -1113.991760* 0.0136 FIRE: 20 15:28:48 -1113.991786* 0.0130 FIRE: 21 15:28:49 -1113.991818* 0.0123 FIRE: 22 15:28:49 -1113.991855* 0.0113 FIRE: 23 15:28:49 -1113.991894* 0.0103 FIRE: 24 15:28:49 -1113.991934* 0.0090 FIRE: 25 15:28:49 -1113.991977* 0.0076 FIRE: 26 15:28:49 -1113.992019* 0.0059 FIRE: 27 15:28:49 -1113.992057* 0.0039 FIRE: 28 15:28:49 -1113.992085* 0.0038 FIRE: 29 15:28:49 -1113.992101* 0.0050 FIRE: 30 15:28:49 -1113.992105* 0.0056 FIRE: 31 15:28:49 -1113.992106* 0.0055 FIRE: 32 15:28:49 -1113.992107* 0.0054 FIRE: 33 15:28:50 -1113.992109* 0.0052 FIRE: 34 15:28:50 -1113.992112* 0.0050 FIRE: 35 15:28:50 -1113.992115* 0.0047 FIRE: 36 15:28:50 -1113.992118* 0.0044 FIRE: 37 15:28:50 -1113.992121* 0.0040 FIRE: 38 15:28:50 -1113.992125* 0.0035 FIRE: 39 15:28:50 -1113.992128* 0.0030 FIRE: 40 15:28:50 -1113.992132* 0.0023 FIRE: 41 15:28:50 -1113.992135* 0.0016 FIRE: 42 15:28:50 -1113.992138* 0.0010 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.876893 Iterations: 377 Function evaluations: 684 Current VFE: 2.876893207650255 Energy of Supercell: -1121.3546000765898 Unrelaxed Cell Volume: 2853.358140053365 Current Relaxed Cell Volume: 2852.462278570611 Current Relaxation Volume: 0.895861482753844 Current Cell: [[ 1.41820816e+01 0.00000000e+00 0.00000000e+00] [ 8.36458231e-08 1.41820809e+01 0.00000000e+00] [-1.86951842e-07 1.16070145e-06 1.41820813e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:30:25 -1113.992288* 0.0012 FIRE: 1 15:30:25 -1113.992289* 0.0011 FIRE: 2 15:30:25 -1113.992291* 0.0010 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.876891 Iterations: 133 Function evaluations: 306 Current VFE: 2.876890858371553 Energy of Supercell: -1121.3546000765898 Unrelaxed Cell Volume: 2853.358140053365 Current Relaxed Cell Volume: 2852.461476194006 Current Relaxation Volume: 0.8966638593587959 Current Cell: [[ 1.41820798e+01 0.00000000e+00 0.00000000e+00] [ 8.38992201e-08 1.41820800e+01 0.00000000e+00] [-1.84867461e-07 1.19539808e-06 1.41820800e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:30:51 -1113.992291* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.876891 Iterations: 94 Function evaluations: 241 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:31:12 -1113.992291* 0.0010 FIRE: 1 15:31:12 -1113.992291* 0.0009 FIRE: 2 15:31:12 -1113.992293* 0.0008 FIRE: 3 15:31:12 -1113.992294* 0.0007 FIRE: 4 15:31:13 -1113.992296* 0.0006 FIRE: 5 15:31:13 -1113.992297* 0.0005 FIRE: 6 15:31:13 -1113.992298* 0.0003 FIRE: 7 15:31:13 -1113.992299* 0.0002 FIRE: 8 15:31:13 -1113.992299* 0.0003 FIRE: 9 15:31:13 -1113.992299* 0.0003 FIRE: 10 15:31:13 -1113.992299* 0.0003 FIRE: 11 15:31:13 -1113.992299* 0.0003 FIRE: 12 15:31:13 -1113.992299* 0.0002 FIRE: 13 15:31:13 -1113.992299* 0.0002 FIRE: 14 15:31:13 -1113.992299* 0.0002 FIRE: 15 15:31:13 -1113.992299* 0.0001 FIRE: 16 15:31:14 -1113.992299* 0.0001 FIRE: 17 15:31:14 -1113.992299* 0.0000 FIRE: 18 15:31:14 -1113.992299* 0.0000 FIRE: 19 15:31:14 -1113.992299* 0.0001 FIRE: 20 15:31:14 -1113.992299* 0.0001 Optimization terminated successfully. Current function value: 2.876882 Iterations: 183 Function evaluations: 431 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.876882226127009 Vacancy Formation Energy (unrelaxed): 3.099730021229334 Unrelaxed Cell Volume: 2853.358140053365 Relaxed Cell Volume: 2852.461476194006 Relaxation Volume: 0.8966638593587959 Relaxed Cell Vector: [14.182070751450691, 8.629259382724104e-08, 14.182071092277988, -1.902780141070864e-07, 1.178852992156752e-06, 14.182071346982449] Unrelaxed Cell Vector: [14.183565825223925, 0.0, 14.183565825223925, 0.0, 0.0, 14.183565825223925] Relaxed Cell: [[ 1.41820708e+01 0.00000000e+00 0.00000000e+00] [ 8.62925938e-08 1.41820711e+01 0.00000000e+00] [-1.90278014e-07 1.17885299e-06 1.41820713e+01]] Unrelaxed Cell: [[14.18356583 0. 0. ] [ 0. 14.18356583 0. ] [ 0. 0. 14.18356583]] Supercell Size: 6 Unrelaxed Cell: [[17.02027899 0. 0. ] [ 0. 17.02027899 0. ] [ 0. 0. 17.02027899]] Unrelaxed Cell Vector: [17.02027899026871, 0.0, 17.02027899026871, 0.0, 0.0, 17.02027899026871] Unrelaxed Cell Energy: -1937.700748935011 Energy of Unrelaxed Cell With Vacancy: -1937.700748935011 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:31:51 -1930.115601* 0.4595 FIRE: 1 15:31:51 -1930.141944* 0.4287 FIRE: 2 15:31:51 -1930.187514* 0.3687 FIRE: 3 15:31:51 -1930.240259* 0.2833 FIRE: 4 15:31:51 -1930.286879* 0.1787 FIRE: 5 15:31:52 -1930.316888* 0.0988 FIRE: 6 15:31:52 -1930.330055* 0.0879 FIRE: 7 15:31:52 -1930.327194* 0.1242 FIRE: 8 15:31:52 -1930.327673* 0.1212 FIRE: 9 15:31:52 -1930.328586* 0.1154 FIRE: 10 15:31:52 -1930.329846* 0.1069 FIRE: 11 15:31:52 -1930.331336* 0.0959 FIRE: 12 15:31:52 -1930.332919* 0.0829 FIRE: 13 15:31:53 -1930.334458* 0.0681 FIRE: 14 15:31:53 -1930.335827* 0.0522 FIRE: 15 15:31:53 -1930.337025* 0.0339 FIRE: 16 15:31:53 -1930.337876* 0.0153 FIRE: 17 15:31:53 -1930.338243* 0.0148 FIRE: 18 15:31:53 -1930.338116* 0.0233 FIRE: 19 15:31:53 -1930.338135* 0.0229 FIRE: 20 15:31:53 -1930.338173* 0.0221 FIRE: 21 15:31:53 -1930.338226* 0.0210 FIRE: 22 15:31:54 -1930.338292* 0.0195 FIRE: 23 15:31:54 -1930.338366* 0.0178 FIRE: 24 15:31:54 -1930.338444* 0.0157 FIRE: 25 15:31:54 -1930.338520* 0.0134 FIRE: 26 15:31:54 -1930.338598* 0.0107 FIRE: 27 15:31:54 -1930.338670* 0.0074 FIRE: 28 15:31:54 -1930.338726* 0.0038 FIRE: 29 15:31:54 -1930.338758* 0.0037 FIRE: 30 15:31:55 -1930.338760* 0.0050 FIRE: 31 15:31:55 -1930.338761* 0.0049 FIRE: 32 15:31:55 -1930.338763* 0.0048 FIRE: 33 15:31:55 -1930.338765* 0.0047 FIRE: 34 15:31:55 -1930.338768* 0.0045 FIRE: 35 15:31:55 -1930.338771* 0.0043 FIRE: 36 15:31:55 -1930.338775* 0.0040 FIRE: 37 15:31:55 -1930.338779* 0.0037 FIRE: 38 15:31:55 -1930.338783* 0.0033 FIRE: 39 15:31:56 -1930.338788* 0.0028 FIRE: 40 15:31:56 -1930.338793* 0.0023 FIRE: 41 15:31:56 -1930.338797* 0.0017 FIRE: 42 15:31:56 -1930.338801* 0.0013 FIRE: 43 15:31:56 -1930.338804* 0.0013 FIRE: 44 15:31:56 -1930.338806* 0.0015 FIRE: 45 15:31:56 -1930.338808* 0.0018 FIRE: 46 15:31:56 -1930.338811* 0.0018 FIRE: 47 15:31:57 -1930.338814* 0.0015 FIRE: 48 15:31:57 -1930.338818* 0.0010 FIRE: 49 15:31:57 -1930.338820* 0.0006 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.876422 Iterations: 250 Function evaluations: 488 Current VFE: 2.876422402501248 Energy of Supercell: -1937.700748935011 Unrelaxed Cell Volume: 4930.602866012214 Current Relaxed Cell Volume: 4929.704622130026 Current Relaxation Volume: 0.8982438821876713 Current Cell: [[ 1.70192437e+01 0.00000000e+00 0.00000000e+00] [-5.22567263e-07 1.70192461e+01 0.00000000e+00] [ 2.06709789e-05 1.51321447e-05 1.70192463e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:32:54 -1930.338908* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.876422 Iterations: 208 Function evaluations: 427 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:33:44 -1930.338908* 0.0009 FIRE: 1 15:33:44 -1930.338909* 0.0008 FIRE: 2 15:33:44 -1930.338909* 0.0006 FIRE: 3 15:33:44 -1930.338910* 0.0003 FIRE: 4 15:33:44 -1930.338910* 0.0002 FIRE: 5 15:33:44 -1930.338910* 0.0003 FIRE: 6 15:33:44 -1930.338910* 0.0003 FIRE: 7 15:33:44 -1930.338910* 0.0003 FIRE: 8 15:33:45 -1930.338910* 0.0003 FIRE: 9 15:33:45 -1930.338910* 0.0002 FIRE: 10 15:33:45 -1930.338910* 0.0002 FIRE: 11 15:33:45 -1930.338910* 0.0001 FIRE: 12 15:33:45 -1930.338910* 0.0001 FIRE: 13 15:33:45 -1930.338910* 0.0001 FIRE: 14 15:33:45 -1930.338910* 0.0001 FIRE: 15 15:33:45 -1930.338910* 0.0001 FIRE: 16 15:33:45 -1930.338910* 0.0001 FIRE: 17 15:33:46 -1930.338910* 0.0001 FIRE: 18 15:33:46 -1930.338910* 0.0001 FIRE: 19 15:33:46 -1930.338910* 0.0001 FIRE: 20 15:33:46 -1930.338910* 0.0001 Optimization terminated successfully. Current function value: 2.876420 Iterations: 229 Function evaluations: 508 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.876420346059149 Vacancy Formation Energy (unrelaxed): 3.099730021234791 Unrelaxed Cell Volume: 4930.602866012214 Relaxed Cell Volume: 4929.704622130026 Relaxation Volume: 0.8982438821876713 Relaxed Cell Vector: [17.01924311273571, -9.470309142588439e-07, 17.01924422082534, -5.638291561505966e-07, 7.941686727594094e-06, 17.019243103815572] Unrelaxed Cell Vector: [17.02027899026871, 0.0, 17.02027899026871, 0.0, 0.0, 17.02027899026871] Relaxed Cell: [[ 1.70192431e+01 0.00000000e+00 0.00000000e+00] [-9.47030914e-07 1.70192442e+01 0.00000000e+00] [-5.63829156e-07 7.94168673e-06 1.70192431e+01]] Unrelaxed Cell: [[17.02027899 0. 0. ] [ 0. 17.02027899 0. ] [ 0. 0. 17.02027899]] Supercell Size: 7 Unrelaxed Cell: [[19.85699216 0. 0. ] [ 0. 19.85699216 0. ] [ 0. 0. 19.85699216]] Unrelaxed Cell Vector: [19.856992155313495, 0.0, 19.856992155313495, 0.0, 0.0, 19.856992155313495] Unrelaxed Cell Energy: -3076.997022606419 Energy of Unrelaxed Cell With Vacancy: -3076.997022606419 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:34:45 -3069.411874* 0.4595 FIRE: 1 15:34:45 -3069.438218* 0.4287 FIRE: 2 15:34:45 -3069.483788* 0.3687 FIRE: 3 15:34:45 -3069.536532* 0.2833 FIRE: 4 15:34:45 -3069.583152* 0.1787 FIRE: 5 15:34:45 -3069.613163* 0.0988 FIRE: 6 15:34:45 -3069.626338* 0.0879 FIRE: 7 15:34:45 -3069.623500* 0.1242 FIRE: 8 15:34:46 -3069.623980* 0.1212 FIRE: 9 15:34:46 -3069.624895* 0.1154 FIRE: 10 15:34:46 -3069.626158* 0.1068 FIRE: 11 15:34:46 -3069.627650* 0.0959 FIRE: 12 15:34:46 -3069.629236* 0.0828 FIRE: 13 15:34:46 -3069.630777* 0.0680 FIRE: 14 15:34:46 -3069.632146* 0.0521 FIRE: 15 15:34:46 -3069.633343* 0.0338 FIRE: 16 15:34:47 -3069.634191* 0.0154 FIRE: 17 15:34:47 -3069.634554* 0.0149 FIRE: 18 15:34:47 -3069.634428* 0.0235 FIRE: 19 15:34:47 -3069.634448* 0.0231 FIRE: 20 15:34:47 -3069.634487* 0.0223 FIRE: 21 15:34:47 -3069.634542* 0.0212 FIRE: 22 15:34:47 -3069.634610* 0.0197 FIRE: 23 15:34:47 -3069.634687* 0.0180 FIRE: 24 15:34:48 -3069.634767* 0.0159 FIRE: 25 15:34:48 -3069.634847* 0.0136 FIRE: 26 15:34:48 -3069.634929* 0.0108 FIRE: 27 15:34:48 -3069.635006* 0.0076 FIRE: 28 15:34:48 -3069.635068* 0.0039 FIRE: 29 15:34:48 -3069.635105* 0.0036 FIRE: 30 15:34:48 -3069.635115* 0.0050 FIRE: 31 15:34:48 -3069.635116* 0.0049 FIRE: 32 15:34:49 -3069.635118* 0.0048 FIRE: 33 15:34:49 -3069.635121* 0.0047 FIRE: 34 15:34:49 -3069.635124* 0.0045 FIRE: 35 15:34:49 -3069.635128* 0.0043 FIRE: 36 15:34:49 -3069.635133* 0.0040 FIRE: 37 15:34:49 -3069.635137* 0.0037 FIRE: 38 15:34:49 -3069.635143* 0.0034 FIRE: 39 15:34:49 -3069.635149* 0.0029 FIRE: 40 15:34:50 -3069.635155* 0.0024 FIRE: 41 15:34:50 -3069.635162* 0.0018 FIRE: 42 15:34:50 -3069.635168* 0.0015 FIRE: 43 15:34:50 -3069.635174* 0.0016 FIRE: 44 15:34:50 -3069.635179* 0.0016 FIRE: 45 15:34:50 -3069.635185* 0.0018 FIRE: 46 15:34:50 -3069.635191* 0.0019 FIRE: 47 15:34:50 -3069.635198* 0.0016 FIRE: 48 15:34:51 -3069.635205* 0.0011 FIRE: 49 15:34:51 -3069.635210* 0.0006 Relaxation Completed. Steps: 49 Cell Size Relaxation...