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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 [3.699483975768089] CELL_SIZE_MIN: 6 CELL_SIZE_MAX: 8 Smallest System Size: 216 Largest System Size: 512 [Calculation] Supercell Size: 6 Unrelaxed Cell: [[22.19690385 0. 0. ] [ 0. 22.19690385 0. ] [ 0. 0. 22.19690385]] Unrelaxed Cell Vector: [22.196903854608532, 0.0, 22.196903854608532, 0.0, 0.0, 22.196903854608532] Unrelaxed Cell Energy: -21.29087842035844 Energy of Unrelaxed Cell With Vacancy: -21.29087842035844 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:27:18 -21.180874* 0.0031 FIRE: 1 14:27:18 -21.180874* 0.0031 FIRE: 2 14:27:19 -21.180876* 0.0031 FIRE: 3 14:27:19 -21.180878* 0.0031 FIRE: 4 14:27:20 -21.180880* 0.0031 FIRE: 5 14:27:20 -21.180884* 0.0031 FIRE: 6 14:27:20 -21.180888* 0.0031 FIRE: 7 14:27:20 -21.180893* 0.0031 FIRE: 8 14:27:20 -21.180899* 0.0031 FIRE: 9 14:27:20 -21.180906* 0.0031 FIRE: 10 14:27:20 -21.180916* 0.0030 FIRE: 11 14:27:20 -21.180927* 0.0030 FIRE: 12 14:27:20 -21.180942* 0.0030 FIRE: 13 14:27:21 -21.180960* 0.0030 FIRE: 14 14:27:21 -21.180983* 0.0030 FIRE: 15 14:27:21 -21.181010* 0.0030 FIRE: 16 14:27:22 -21.181043* 0.0030 FIRE: 17 14:27:22 -21.181084* 0.0030 FIRE: 18 14:27:22 -21.181133* 0.0029 FIRE: 19 14:27:22 -21.181192* 0.0029 FIRE: 20 14:27:22 -21.181263* 0.0029 FIRE: 21 14:27:22 -21.181348* 0.0028 FIRE: 22 14:27:22 -21.181449* 0.0028 FIRE: 23 14:27:23 -21.181569* 0.0027 FIRE: 24 14:27:23 -21.181712* 0.0027 FIRE: 25 14:27:23 -21.181881* 0.0026 FIRE: 26 14:27:23 -21.182082* 0.0025 FIRE: 27 14:27:23 -21.182322* 0.0025 FIRE: 28 14:27:23 -21.182610* 0.0025 FIRE: 29 14:27:23 -21.182960* 0.0024 FIRE: 30 14:27:23 -21.183390* 0.0024 FIRE: 31 14:27:23 -21.183927* 0.0025 FIRE: 32 14:27:23 -21.184545* 0.0026 FIRE: 33 14:27:23 -21.185248* 0.0027 FIRE: 34 14:27:23 -21.186045* 0.0029 FIRE: 35 14:27:23 -21.186952* 0.0031 FIRE: 36 14:27:23 -21.187985* 0.0033 FIRE: 37 14:27:23 -21.189168* 0.0035 FIRE: 38 14:27:23 -21.190525* 0.0038 FIRE: 39 14:27:23 -21.192085* 0.0040 FIRE: 40 14:27:23 -21.193871* 0.0043 FIRE: 41 14:27:24 -21.195898* 0.0044 FIRE: 42 14:27:24 -21.198155* 0.0044 FIRE: 43 14:27:24 -21.200583* 0.0041 FIRE: 44 14:27:24 -21.203005* 0.0034 FIRE: 45 14:27:24 -21.205112* 0.0031 FIRE: 46 14:27:24 -21.206682* 0.0033 FIRE: 47 14:27:24 -21.207541* 0.0036 FIRE: 48 14:27:24 -21.207689* 0.0063 FIRE: 49 14:27:24 -21.207781* 0.0062 FIRE: 50 14:27:24 -21.207958* 0.0059 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.016142 Iterations: 188 Function evaluations: 409 Current VFE: -0.01614208575387721 Energy of Supercell: -21.29087842035844 Unrelaxed Cell Volume: 10936.470925521473 Current Relaxed Cell Volume: 10854.674214425526 Current Relaxation Volume: 81.7967110959471 Current Cell: [[2.21414266e+01 0.00000000e+00 0.00000000e+00] [1.67815648e-04 2.21414270e+01 0.00000000e+00] [1.74642000e-04 9.26385508e-05 2.21414260e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:28:06 -21.208452* 0.0063 FIRE: 1 14:28:06 -21.208455* 0.0062 FIRE: 2 14:28:07 -21.208463* 0.0062 FIRE: 3 14:28:07 -21.208474* 0.0062 FIRE: 4 14:28:07 -21.208488* 0.0062 FIRE: 5 14:28:07 -21.208506* 0.0062 FIRE: 6 14:28:07 -21.208528* 0.0061 FIRE: 7 14:28:07 -21.208553* 0.0061 FIRE: 8 14:28:07 -21.208585* 0.0060 FIRE: 9 14:28:07 -21.208625* 0.0060 FIRE: 10 14:28:07 -21.208675* 0.0059 FIRE: 11 14:28:07 -21.208737* 0.0058 FIRE: 12 14:28:07 -21.208812* 0.0057 FIRE: 13 14:28:08 -21.208904* 0.0056 FIRE: 14 14:28:08 -21.209015* 0.0054 FIRE: 15 14:28:08 -21.209148* 0.0052 FIRE: 16 14:28:08 -21.209306* 0.0049 FIRE: 17 14:28:08 -21.209491* 0.0046 FIRE: 18 14:28:08 -21.209706* 0.0043 FIRE: 19 14:28:08 -21.209953* 0.0039 FIRE: 20 14:28:08 -21.210232* 0.0038 FIRE: 21 14:28:08 -21.210541* 0.0038 FIRE: 22 14:28:08 -21.210878* 0.0038 FIRE: 23 14:28:08 -21.211237* 0.0037 FIRE: 24 14:28:08 -21.211614* 0.0037 FIRE: 25 14:28:09 -21.212001* 0.0036 FIRE: 26 14:28:09 -21.212399* 0.0035 FIRE: 27 14:28:09 -21.212810* 0.0033 FIRE: 28 14:28:09 -21.213250* 0.0031 FIRE: 29 14:28:09 -21.213748* 0.0030 FIRE: 30 14:28:09 -21.214342* 0.0036 FIRE: 31 14:28:09 -21.215086* 0.0039 FIRE: 32 14:28:09 -21.215947* 0.0040 FIRE: 33 14:28:09 -21.216900* 0.0037 FIRE: 34 14:28:09 -21.217885* 0.0030 FIRE: 35 14:28:09 -21.218799* 0.0017 FIRE: 36 14:28:09 -21.219526* 0.0015 FIRE: 37 14:28:09 -21.220013* 0.0017 FIRE: 38 14:28:09 -21.220328* 0.0029 FIRE: 39 14:28:09 -21.220581* 0.0033 FIRE: 40 14:28:09 -21.220803* 0.0027 FIRE: 41 14:28:09 -21.220923* 0.0015 FIRE: 42 14:28:09 -21.220934* 0.0015 FIRE: 43 14:28:09 -21.220956* 0.0015 FIRE: 44 14:28:09 -21.220988* 0.0015 FIRE: 45 14:28:09 -21.221028* 0.0014 FIRE: 46 14:28:09 -21.221076* 0.0014 FIRE: 47 14:28:09 -21.221130* 0.0013 FIRE: 48 14:28:09 -21.221188* 0.0012 FIRE: 49 14:28:09 -21.221256* 0.0011 FIRE: 50 14:28:10 -21.221332* 0.0010 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.029035 Iterations: 189 Function evaluations: 391 Current VFE: -0.02903543565769695 Energy of Supercell: -21.29087842035844 Unrelaxed Cell Volume: 10936.470925521473 Current Relaxed Cell Volume: 10841.673124578789 Current Relaxation Volume: 94.79780094268426 Current Cell: [[2.21325827e+01 0.00000000e+00 0.00000000e+00] [1.73127745e-04 2.21325835e+01 0.00000000e+00] [1.81256388e-04 9.28599989e-05 2.21325831e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:28:49 -21.221345* 0.0010 FIRE: 1 14:28:49 -21.221345* 0.0010 FIRE: 2 14:28:49 -21.221346* 0.0010 FIRE: 3 14:28:49 -21.221346* 0.0010 FIRE: 4 14:28:49 -21.221347* 0.0010 FIRE: 5 14:28:49 -21.221348* 0.0010 FIRE: 6 14:28:49 -21.221349* 0.0010 FIRE: 7 14:28:49 -21.221351* 0.0010 FIRE: 8 14:28:50 -21.221352* 0.0010 FIRE: 9 14:28:50 -21.221355* 0.0010 FIRE: 10 14:28:50 -21.221358* 0.0010 FIRE: 11 14:28:50 -21.221361* 0.0010 FIRE: 12 14:28:50 -21.221366* 0.0010 Relaxation Completed. Steps: 12 Cell Size Relaxation... Current VFE: -0.7651067325950152 Energy of Supercell: -21.29087842035844 Unrelaxed Cell Volume: 10936.470925521473 Current Relaxed Cell Volume: 8901.388681082268 Current Relaxation Volume: 2035.0822444392052 Current Cell: [[21.9175792 0. 0. ] [11.0659052 20.04729672 0. ] [ 9.06049514 0.29584236 20.25859685]] System Collapsed. Volume significantly changed.