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_XiaoShiHao_2017_PHOC__SM_424780295507_000 [3.002244919538498] CELL_SIZE_MIN: 6 CELL_SIZE_MAX: 8 Smallest System Size: 216 Largest System Size: 512 [Calculation] Supercell Size: 6 Unrelaxed Cell: [[18.01346952 0. 0. ] [ 0. 18.01346952 0. ] [ 0. 0. 18.01346952]] Unrelaxed Cell Vector: [18.013469517230988, 0.0, 18.013469517230988, 0.0, 0.0, 18.013469517230988] Unrelaxed Cell Energy: -40.56047808256836 Energy of Unrelaxed Cell With Vacancy: -40.56047808256836 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:27:16 -40.292000* 0.0332 FIRE: 1 14:27:16 -40.292075* 0.0332 FIRE: 2 14:27:16 -40.292226* 0.0331 FIRE: 3 14:27:16 -40.292450* 0.0331 FIRE: 4 14:27:16 -40.292749* 0.0329 FIRE: 5 14:27:17 -40.293119* 0.0328 FIRE: 6 14:27:17 -40.293561* 0.0326 FIRE: 7 14:27:17 -40.294071* 0.0325 FIRE: 8 14:27:17 -40.294714* 0.0322 FIRE: 9 14:27:17 -40.295516* 0.0320 FIRE: 10 14:27:17 -40.296510* 0.0316 FIRE: 11 14:27:17 -40.297733* 0.0313 FIRE: 12 14:27:17 -40.299227* 0.0308 FIRE: 13 14:27:17 -40.301044* 0.0304 FIRE: 14 14:27:17 -40.303247* 0.0299 FIRE: 15 14:27:17 -40.305915* 0.0294 FIRE: 16 14:27:17 -40.309149* 0.0290 FIRE: 17 14:27:17 -40.313091* 0.0287 FIRE: 18 14:27:17 -40.317934* 0.0285 FIRE: 19 14:27:17 -40.323950* 0.0286 FIRE: 20 14:27:17 -40.331512* 0.0289 FIRE: 21 14:27:17 -40.341117* 0.0296 FIRE: 22 14:27:17 -40.353401* 0.0305 FIRE: 23 14:27:17 -40.369106* 0.0312 FIRE: 24 14:27:17 -40.387684* 0.0310 FIRE: 25 14:27:17 -40.406044* 0.0288 FIRE: 26 14:27:17 -40.423289* 0.0245 FIRE: 27 14:27:17 -40.438289* 0.0253 FIRE: 28 14:27:17 -40.449935* 0.0261 FIRE: 29 14:27:17 -40.457883* 0.0268 FIRE: 30 14:27:17 -40.463746* 0.0323 FIRE: 31 14:27:17 -40.471508* 0.0423 FIRE: 32 14:27:17 -40.483718* 0.0394 FIRE: 33 14:27:17 -40.497361* 0.0238 FIRE: 34 14:27:17 -40.506768* 0.0081 FIRE: 35 14:27:17 -40.508922* 0.0250 FIRE: 36 14:27:17 -40.510387* 0.0204 FIRE: 37 14:27:17 -40.512536* 0.0119 FIRE: 38 14:27:18 -40.514363* 0.0058 FIRE: 39 14:27:18 -40.515463* 0.0090 FIRE: 40 14:27:18 -40.516416* 0.0154 FIRE: 41 14:27:19 -40.518022* 0.0165 FIRE: 42 14:27:20 -40.520416* 0.0122 FIRE: 43 14:27:20 -40.523265* 0.0079 FIRE: 44 14:27:21 -40.525623* 0.0091 FIRE: 45 14:27:21 -40.527698* 0.0165 FIRE: 46 14:27:21 -40.530845* 0.0142 FIRE: 47 14:27:21 -40.534467* 0.0052 FIRE: 48 14:27:21 -40.536837* 0.0144 FIRE: 49 14:27:22 -40.540100* 0.0075 FIRE: 50 14:27:22 -40.541563* 0.0136 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.172319 Iterations: 196 Function evaluations: 411 Current VFE: -0.1723189979261477 Energy of Supercell: -40.56047808256836 Unrelaxed Cell Volume: 5845.1021702985645 Current Relaxed Cell Volume: 5791.296384982508 Current Relaxation Volume: 53.805785316056244 Current Cell: [[1.79580261e+01 0.00000000e+00 0.00000000e+00] [1.34445704e-04 1.79580258e+01 0.00000000e+00] [1.47650786e-04 5.46251101e-05 1.79580263e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:29:21 -40.545017* 0.0132 FIRE: 1 14:29:22 -40.545035* 0.0131 FIRE: 2 14:29:22 -40.545070* 0.0127 FIRE: 3 14:29:22 -40.545121* 0.0122 FIRE: 4 14:29:23 -40.545186* 0.0116 FIRE: 5 14:29:23 -40.545261* 0.0108 FIRE: 6 14:29:23 -40.545345* 0.0099 FIRE: 7 14:29:24 -40.545434* 0.0088 FIRE: 8 14:29:24 -40.545533* 0.0075 FIRE: 9 14:29:24 -40.545640* 0.0059 FIRE: 10 14:29:24 -40.545747* 0.0042 FIRE: 11 14:29:25 -40.545848* 0.0031 FIRE: 12 14:29:25 -40.545932* 0.0024 FIRE: 13 14:29:25 -40.545995* 0.0026 FIRE: 14 14:29:26 -40.546041* 0.0047 FIRE: 15 14:29:26 -40.546085* 0.0063 FIRE: 16 14:29:26 -40.546150* 0.0072 FIRE: 17 14:29:27 -40.546255* 0.0072 FIRE: 18 14:29:27 -40.546410* 0.0061 FIRE: 19 14:29:27 -40.546601* 0.0039 FIRE: 20 14:29:28 -40.546790* 0.0020 FIRE: 21 14:29:29 -40.546939* 0.0028 FIRE: 22 14:29:29 -40.547067* 0.0054 FIRE: 23 14:29:30 -40.547250* 0.0062 FIRE: 24 14:29:30 -40.547525* 0.0044 FIRE: 25 14:29:31 -40.547824* 0.0023 FIRE: 26 14:29:32 -40.548072* 0.0035 FIRE: 27 14:29:32 -40.548387* 0.0041 FIRE: 28 14:29:32 -40.548805* 0.0013 FIRE: 29 14:29:32 -40.549145* 0.0046 FIRE: 30 14:29:33 -40.549583* 0.0033 FIRE: 31 14:29:33 -40.549983* 0.0040 FIRE: 32 14:29:33 -40.550395* 0.0031 FIRE: 33 14:29:34 -40.550725* 0.0044 FIRE: 34 14:29:34 -40.551066* 0.0028 FIRE: 35 14:29:34 -40.551289* 0.0053 FIRE: 36 14:29:35 -40.551584* 0.0027 FIRE: 37 14:29:35 -40.551732* 0.0061 FIRE: 38 14:29:35 -40.551792* 0.0040 FIRE: 39 14:29:35 -40.551839* 0.0006 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.179206 Iterations: 173 Function evaluations: 379 Current VFE: -0.17920558230447625 Energy of Supercell: -40.56047808256836 Unrelaxed Cell Volume: 5845.1021702985645 Current Relaxed Cell Volume: 5784.009229626374 Current Relaxation Volume: 61.09294067219071 Current Cell: [[1.79504911e+01 0.00000000e+00 0.00000000e+00] [1.36663952e-04 1.79504903e+01 0.00000000e+00] [1.51215495e-04 5.57854271e-05 1.79504908e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:30:21 -40.551904* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Current VFE: -2.603891486750321 Energy of Supercell: -40.56047808256836 Unrelaxed Cell Volume: 5845.1021702985645 Current Relaxed Cell Volume: 5212.570439768481 Current Relaxation Volume: 632.5317305300832 Current Cell: [[18.09472664 0. 0. ] [ 3.88895768 17.19329548 0. ] [ 8.97102866 -1.00265693 16.75485922]] System Collapsed. Volume significantly changed.