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_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 [4.47092142701149] CELL_SIZE_MIN: 6 CELL_SIZE_MAX: 8 Smallest System Size: 216 Largest System Size: 512 [Calculation] Supercell Size: 6 Unrelaxed Cell: [[26.82552856 0. 0. ] [ 0. 26.82552856 0. ] [ 0. 0. 26.82552856]] Unrelaxed Cell Vector: [26.82552856206894, 0.0, 26.82552856206894, 0.0, 0.0, 26.82552856206894] Unrelaxed Cell Energy: -25.466011840791868 Energy of Unrelaxed Cell With Vacancy: -25.466011840791868 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:27:16 -25.338858* 0.0019 FIRE: 1 14:27:16 -25.338858* 0.0019 FIRE: 2 14:27:16 -25.338859* 0.0019 FIRE: 3 14:27:16 -25.338860* 0.0019 FIRE: 4 14:27:16 -25.338861* 0.0019 FIRE: 5 14:27:16 -25.338862* 0.0019 FIRE: 6 14:27:16 -25.338863* 0.0019 FIRE: 7 14:27:16 -25.338865* 0.0019 FIRE: 8 14:27:16 -25.338867* 0.0019 FIRE: 9 14:27:16 -25.338870* 0.0019 FIRE: 10 14:27:16 -25.338874* 0.0019 FIRE: 11 14:27:16 -25.338878* 0.0019 FIRE: 12 14:27:16 -25.338884* 0.0018 FIRE: 13 14:27:16 -25.338891* 0.0018 FIRE: 14 14:27:16 -25.338899* 0.0018 FIRE: 15 14:27:16 -25.338909* 0.0018 FIRE: 16 14:27:16 -25.338922* 0.0018 FIRE: 17 14:27:16 -25.338938* 0.0018 FIRE: 18 14:27:16 -25.338957* 0.0018 FIRE: 19 14:27:16 -25.338979* 0.0018 FIRE: 20 14:27:17 -25.339007* 0.0018 FIRE: 21 14:27:17 -25.339040* 0.0018 FIRE: 22 14:27:17 -25.339080* 0.0017 FIRE: 23 14:27:17 -25.339128* 0.0017 FIRE: 24 14:27:17 -25.339185* 0.0017 FIRE: 25 14:27:17 -25.339252* 0.0017 FIRE: 26 14:27:17 -25.339332* 0.0016 FIRE: 27 14:27:17 -25.339426* 0.0016 FIRE: 28 14:27:17 -25.339537* 0.0015 FIRE: 29 14:27:17 -25.339668* 0.0015 FIRE: 30 14:27:17 -25.339825* 0.0015 FIRE: 31 14:27:17 -25.340014* 0.0015 FIRE: 32 14:27:17 -25.340225* 0.0014 FIRE: 33 14:27:17 -25.340456* 0.0015 FIRE: 34 14:27:17 -25.340712* 0.0015 FIRE: 35 14:27:17 -25.340993* 0.0015 FIRE: 36 14:27:17 -25.341304* 0.0016 FIRE: 37 14:27:17 -25.341645* 0.0016 FIRE: 38 14:27:17 -25.342021* 0.0017 FIRE: 39 14:27:17 -25.342435* 0.0018 FIRE: 40 14:27:17 -25.342893* 0.0019 FIRE: 41 14:27:17 -25.343402* 0.0020 FIRE: 42 14:27:17 -25.343968* 0.0022 FIRE: 43 14:27:17 -25.344602* 0.0023 FIRE: 44 14:27:17 -25.345314* 0.0024 FIRE: 45 14:27:17 -25.346116* 0.0026 FIRE: 46 14:27:17 -25.347020* 0.0028 FIRE: 47 14:27:17 -25.348039* 0.0029 FIRE: 48 14:27:17 -25.349185* 0.0031 FIRE: 49 14:27:17 -25.350468* 0.0032 FIRE: 50 14:27:17 -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: 179 Function evaluations: 402 Current VFE: -0.004113776221185361 Energy of Supercell: -25.466011840791868 Unrelaxed Cell Volume: 19303.89131717986 Current Relaxed Cell Volume: 19177.67624483802 Current Relaxation Volume: 126.2150723418381 Current Cell: [[ 2.67669360e+01 0.00000000e+00 0.00000000e+00] [-7.72482472e-06 2.67669353e+01 0.00000000e+00] [ 1.54047998e-04 1.55153668e-04 2.67669368e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:27:32 -25.352227* 0.0034 FIRE: 1 14:27:32 -25.352228* 0.0034 FIRE: 2 14:27:32 -25.352230* 0.0034 FIRE: 3 14:27:32 -25.352233* 0.0034 FIRE: 4 14:27:32 -25.352237* 0.0034 FIRE: 5 14:27:32 -25.352242* 0.0034 FIRE: 6 14:27:32 -25.352247* 0.0034 FIRE: 7 14:27:33 -25.352254* 0.0034 FIRE: 8 14:27:33 -25.352262* 0.0034 FIRE: 9 14:27:33 -25.352273* 0.0034 FIRE: 10 14:27:33 -25.352286* 0.0034 FIRE: 11 14:27:33 -25.352303* 0.0034 FIRE: 12 14:27:33 -25.352324* 0.0034 FIRE: 13 14:27:33 -25.352350* 0.0034 FIRE: 14 14:27:33 -25.352383* 0.0034 FIRE: 15 14:27:33 -25.352423* 0.0035 FIRE: 16 14:27:33 -25.352472* 0.0035 FIRE: 17 14:27:33 -25.352532* 0.0035 FIRE: 18 14:27:33 -25.352607* 0.0035 FIRE: 19 14:27:33 -25.352699* 0.0035 FIRE: 20 14:27:33 -25.352811* 0.0035 FIRE: 21 14:27:33 -25.352949* 0.0035 FIRE: 22 14:27:33 -25.353118* 0.0035 FIRE: 23 14:27:34 -25.353325* 0.0035 FIRE: 24 14:27:34 -25.353578* 0.0035 FIRE: 25 14:27:34 -25.353888* 0.0035 FIRE: 26 14:27:34 -25.354267* 0.0035 FIRE: 27 14:27:34 -25.354729* 0.0035 FIRE: 28 14:27:34 -25.355293* 0.0034 FIRE: 29 14:27:34 -25.355976* 0.0034 FIRE: 30 14:27:34 -25.356798* 0.0033 FIRE: 31 14:27:34 -25.357775* 0.0031 FIRE: 32 14:27:34 -25.358814* 0.0028 FIRE: 33 14:27:34 -25.359864* 0.0024 FIRE: 34 14:27:34 -25.360873* 0.0024 FIRE: 35 14:27:35 -25.361781* 0.0025 FIRE: 36 14:27:35 -25.362537* 0.0026 FIRE: 37 14:27:35 -25.363126* 0.0027 FIRE: 38 14:27:35 -25.363595* 0.0028 FIRE: 39 14:27:35 -25.364050* 0.0034 FIRE: 40 14:27:35 -25.364613* 0.0041 FIRE: 41 14:27:35 -25.365377* 0.0043 FIRE: 42 14:27:35 -25.366366* 0.0041 FIRE: 43 14:27:35 -25.367524* 0.0034 FIRE: 44 14:27:35 -25.368732* 0.0028 FIRE: 45 14:27:35 -25.369843* 0.0025 FIRE: 46 14:27:36 -25.370726* 0.0020 FIRE: 47 14:27:36 -25.371314* 0.0020 FIRE: 48 14:27:36 -25.371633* 0.0033 FIRE: 49 14:27:36 -25.371791* 0.0044 FIRE: 50 14:27:36 -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: 186 Function evaluations: 406 Current VFE: -0.023757554036727413 Energy of Supercell: -25.466011840791868 Unrelaxed Cell Volume: 19303.89131717986 Current Relaxed Cell Volume: 19131.44061596857 Current Relaxation Volume: 172.4507012112881 Current Cell: [[ 2.67454090e+01 0.00000000e+00 0.00000000e+00] [-7.76174678e-06 2.67454069e+01 0.00000000e+00] [ 1.58320441e-04 1.60115717e-04 2.67454077e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:28:11 -25.371871* 0.0043 FIRE: 1 14:28:11 -25.371873* 0.0043 FIRE: 2 14:28:11 -25.371875* 0.0043 FIRE: 3 14:28:11 -25.371879* 0.0043 FIRE: 4 14:28:11 -25.371885* 0.0043 FIRE: 5 14:28:11 -25.371891* 0.0043 FIRE: 6 14:28:11 -25.371899* 0.0043 FIRE: 7 14:28:11 -25.371909* 0.0043 FIRE: 8 14:28:11 -25.371920* 0.0042 FIRE: 9 14:28:12 -25.371935* 0.0042 FIRE: 10 14:28:12 -25.371954* 0.0042 FIRE: 11 14:28:12 -25.371976* 0.0041 FIRE: 12 14:28:12 -25.372004* 0.0041 FIRE: 13 14:28:12 -25.372038* 0.0040 FIRE: 14 14:28:12 -25.372079* 0.0039 FIRE: 15 14:28:12 -25.372128* 0.0038 FIRE: 16 14:28:12 -25.372187* 0.0037 FIRE: 17 14:28:12 -25.372255* 0.0035 FIRE: 18 14:28:12 -25.372335* 0.0033 FIRE: 19 14:28:12 -25.372425* 0.0031 FIRE: 20 14:28:12 -25.372526* 0.0028 FIRE: 21 14:28:12 -25.372636* 0.0024 FIRE: 22 14:28:12 -25.372751* 0.0020 FIRE: 23 14:28:12 -25.372867* 0.0016 FIRE: 24 14:28:12 -25.372976* 0.0010 FIRE: 25 14:28:12 -25.373071* 0.0008 Relaxation Completed. Steps: 25 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.024958 Iterations: 163 Function evaluations: 368 Current VFE: -0.024957625952445994 Energy of Supercell: -25.466011840791868 Unrelaxed Cell Volume: 19303.89131717986 Current Relaxed Cell Volume: 19128.96763373663 Current Relaxation Volume: 174.9236834432304 Current Cell: [[ 2.67442566e+01 0.00000000e+00 0.00000000e+00] [-7.87197828e-06 2.67442544e+01 0.00000000e+00] [ 1.61903374e-04 1.64577905e-04 2.67442551e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:28:45 -25.373071* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Current VFE: -0.6331857530922491 Energy of Supercell: -25.466011840791868 Unrelaxed Cell Volume: 19303.89131717986 Current Relaxed Cell Volume: 14712.674672605684 Current Relaxation Volume: 4591.216644574175 Current Cell: [[26.7395378 0. 0. ] [ 1.01024277 25.10825547 0. ] [13.61472532 8.58398803 21.91397677]] System Collapsed. Volume significantly changed.