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: O sc Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 [4.470921441912651] CELL_SIZE_MIN: 6 CELL_SIZE_MAX: 8 Smallest System Size: 216 Largest System Size: 512 [Calculation] Supercell Size: 6 Unrelaxed Cell: [[26.82552865 0. 0. ] [ 0. 26.82552865 0. ] [ 0. 0. 26.82552865]] Unrelaxed Cell Vector: [26.825528651475906, 0.0, 26.825528651475906, 0.0, 0.0, 26.825528651475906] Unrelaxed Cell Energy: -25.466011840784812 Energy of Unrelaxed Cell With Vacancy: -25.466011840784812 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:27:17 -25.338858* 0.0019 FIRE: 1 14:27:17 -25.338858* 0.0019 FIRE: 2 14:27:17 -25.338859* 0.0019 FIRE: 3 14:27:17 -25.338860* 0.0019 FIRE: 4 14:27:17 -25.338861* 0.0019 FIRE: 5 14:27:17 -25.338862* 0.0019 FIRE: 6 14:27:17 -25.338863* 0.0019 FIRE: 7 14:27:17 -25.338865* 0.0019 FIRE: 8 14:27:17 -25.338867* 0.0019 FIRE: 9 14:27:17 -25.338870* 0.0019 FIRE: 10 14:27:17 -25.338874* 0.0019 FIRE: 11 14:27:17 -25.338878* 0.0019 FIRE: 12 14:27:17 -25.338884* 0.0018 FIRE: 13 14:27:17 -25.338891* 0.0018 FIRE: 14 14:27:17 -25.338899* 0.0018 FIRE: 15 14:27:17 -25.338909* 0.0018 FIRE: 16 14:27:18 -25.338922* 0.0018 FIRE: 17 14:27:18 -25.338938* 0.0018 FIRE: 18 14:27:18 -25.338957* 0.0018 FIRE: 19 14:27:18 -25.338979* 0.0018 FIRE: 20 14:27:18 -25.339007* 0.0018 FIRE: 21 14:27:18 -25.339040* 0.0018 FIRE: 22 14:27:18 -25.339080* 0.0017 FIRE: 23 14:27:18 -25.339128* 0.0017 FIRE: 24 14:27:18 -25.339185* 0.0017 FIRE: 25 14:27:18 -25.339252* 0.0017 FIRE: 26 14:27:18 -25.339332* 0.0016 FIRE: 27 14:27:18 -25.339426* 0.0016 FIRE: 28 14:27:18 -25.339537* 0.0015 FIRE: 29 14:27:18 -25.339668* 0.0015 FIRE: 30 14:27:18 -25.339825* 0.0015 FIRE: 31 14:27:18 -25.340014* 0.0015 FIRE: 32 14:27:18 -25.340225* 0.0014 FIRE: 33 14:27:18 -25.340456* 0.0015 FIRE: 34 14:27:18 -25.340712* 0.0015 FIRE: 35 14:27:18 -25.340993* 0.0015 FIRE: 36 14:27:18 -25.341304* 0.0016 FIRE: 37 14:27:18 -25.341645* 0.0016 FIRE: 38 14:27:18 -25.342021* 0.0017 FIRE: 39 14:27:18 -25.342435* 0.0018 FIRE: 40 14:27:18 -25.342893* 0.0019 FIRE: 41 14:27:18 -25.343402* 0.0020 FIRE: 42 14:27:18 -25.343968* 0.0022 FIRE: 43 14:27:18 -25.344602* 0.0023 FIRE: 44 14:27:18 -25.345314* 0.0024 FIRE: 45 14:27:18 -25.346116* 0.0026 FIRE: 46 14:27:18 -25.347020* 0.0028 FIRE: 47 14:27:18 -25.348039* 0.0029 FIRE: 48 14:27:18 -25.349185* 0.0031 FIRE: 49 14:27:18 -25.350468* 0.0032 FIRE: 50 14:27:18 -25.351892* 0.0033 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.004114 Iterations: 178 Function evaluations: 401 Current VFE: -0.0041137736536640546 Energy of Supercell: -25.466011840784812 Unrelaxed Cell Volume: 19303.891510194 Current Relaxed Cell Volume: 19177.673805561695 Current Relaxation Volume: 126.21770463230496 Current Cell: [[ 2.67669344e+01 0.00000000e+00 0.00000000e+00] [ 1.55145389e-04 2.67669335e+01 0.00000000e+00] [ 1.54040953e-04 -7.73188299e-06 2.67669368e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:27:38 -25.352227* 0.0034 FIRE: 1 14:27:38 -25.352228* 0.0034 FIRE: 2 14:27:38 -25.352230* 0.0034 FIRE: 3 14:27:38 -25.352233* 0.0034 FIRE: 4 14:27:38 -25.352237* 0.0034 FIRE: 5 14:27:38 -25.352242* 0.0034 FIRE: 6 14:27:38 -25.352247* 0.0034 FIRE: 7 14:27:38 -25.352254* 0.0034 FIRE: 8 14:27:38 -25.352262* 0.0034 FIRE: 9 14:27:38 -25.352273* 0.0034 FIRE: 10 14:27:38 -25.352286* 0.0034 FIRE: 11 14:27:38 -25.352303* 0.0034 FIRE: 12 14:27:38 -25.352324* 0.0034 FIRE: 13 14:27:39 -25.352350* 0.0034 FIRE: 14 14:27:39 -25.352383* 0.0034 FIRE: 15 14:27:39 -25.352422* 0.0035 FIRE: 16 14:27:39 -25.352472* 0.0035 FIRE: 17 14:27:39 -25.352532* 0.0035 FIRE: 18 14:27:39 -25.352607* 0.0035 FIRE: 19 14:27:39 -25.352699* 0.0035 FIRE: 20 14:27:39 -25.352811* 0.0035 FIRE: 21 14:27:39 -25.352949* 0.0035 FIRE: 22 14:27:39 -25.353118* 0.0035 FIRE: 23 14:27:39 -25.353325* 0.0035 FIRE: 24 14:27:39 -25.353578* 0.0035 FIRE: 25 14:27:39 -25.353888* 0.0035 FIRE: 26 14:27:39 -25.354267* 0.0035 FIRE: 27 14:27:39 -25.354729* 0.0035 FIRE: 28 14:27:39 -25.355293* 0.0034 FIRE: 29 14:27:39 -25.355976* 0.0034 FIRE: 30 14:27:39 -25.356798* 0.0033 FIRE: 31 14:27:39 -25.357775* 0.0031 FIRE: 32 14:27:39 -25.358814* 0.0028 FIRE: 33 14:27:39 -25.359864* 0.0024 FIRE: 34 14:27:40 -25.360873* 0.0024 FIRE: 35 14:27:40 -25.361781* 0.0025 FIRE: 36 14:27:40 -25.362537* 0.0026 FIRE: 37 14:27:40 -25.363126* 0.0027 FIRE: 38 14:27:40 -25.363595* 0.0028 FIRE: 39 14:27:40 -25.364050* 0.0034 FIRE: 40 14:27:40 -25.364613* 0.0041 FIRE: 41 14:27:40 -25.365377* 0.0043 FIRE: 42 14:27:40 -25.366366* 0.0041 FIRE: 43 14:27:40 -25.367524* 0.0034 FIRE: 44 14:27:40 -25.368732* 0.0028 FIRE: 45 14:27:40 -25.369843* 0.0025 FIRE: 46 14:27:40 -25.370726* 0.0020 FIRE: 47 14:27:40 -25.371314* 0.0020 FIRE: 48 14:27:40 -25.371633* 0.0033 FIRE: 49 14:27:40 -25.371791* 0.0044 FIRE: 50 14:27:40 -25.371825* 0.0043 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.023758 Iterations: 163 Function evaluations: 377 Current VFE: -0.023757555546144005 Energy of Supercell: -25.466011840784812 Unrelaxed Cell Volume: 19303.891510194 Current Relaxed Cell Volume: 19131.442141336753 Current Relaxation Volume: 172.44936885724746 Current Cell: [[ 2.67454076e+01 0.00000000e+00 0.00000000e+00] [ 1.59451208e-04 2.67454108e+01 0.00000000e+00] [ 1.58961211e-04 -7.76893203e-06 2.67454072e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:28:02 -25.371871* 0.0043 FIRE: 1 14:28:02 -25.371873* 0.0043 FIRE: 2 14:28:02 -25.371875* 0.0043 FIRE: 3 14:28:02 -25.371879* 0.0043 FIRE: 4 14:28:02 -25.371885* 0.0043 FIRE: 5 14:28:02 -25.371891* 0.0043 FIRE: 6 14:28:02 -25.371899* 0.0043 FIRE: 7 14:28:02 -25.371909* 0.0043 FIRE: 8 14:28:02 -25.371920* 0.0042 FIRE: 9 14:28:02 -25.371935* 0.0042 FIRE: 10 14:28:02 -25.371954* 0.0042 FIRE: 11 14:28:02 -25.371976* 0.0041 FIRE: 12 14:28:02 -25.372004* 0.0041 FIRE: 13 14:28:02 -25.372038* 0.0040 FIRE: 14 14:28:02 -25.372079* 0.0039 FIRE: 15 14:28:02 -25.372128* 0.0038 FIRE: 16 14:28:02 -25.372187* 0.0037 FIRE: 17 14:28:02 -25.372255* 0.0035 FIRE: 18 14:28:02 -25.372335* 0.0033 FIRE: 19 14:28:02 -25.372425* 0.0031 FIRE: 20 14:28:03 -25.372526* 0.0028 FIRE: 21 14:28:03 -25.372636* 0.0024 FIRE: 22 14:28:03 -25.372751* 0.0020 FIRE: 23 14:28:03 -25.372867* 0.0016 FIRE: 24 14:28:03 -25.372976* 0.0010 FIRE: 25 14:28:03 -25.373071* 0.0008 Relaxation Completed. Steps: 25 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.024958 Iterations: 173 Function evaluations: 375 Current VFE: -0.024957629630140588 Energy of Supercell: -25.466011840784812 Unrelaxed Cell Volume: 19303.891510194 Current Relaxed Cell Volume: 19128.96397720099 Current Relaxation Volume: 174.92753299300966 Current Cell: [[ 2.67442538e+01 0.00000000e+00 0.00000000e+00] [ 1.62991546e-04 2.67442522e+01 0.00000000e+00] [ 1.63123091e-04 -7.73303736e-06 2.67442551e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:28:27 -25.373071* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Current VFE: -0.8948960752762645 Energy of Supercell: -25.466011840784812 Unrelaxed Cell Volume: 19303.891510194 Current Relaxed Cell Volume: 15517.188832662232 Current Relaxation Volume: 3786.702677531768 Current Cell: [[28.43643061 0. 0. ] [13.70810841 23.3490436 0. ] [13.60753433 1.6577053 23.37054644]] System Collapsed. Volume significantly changed.