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_MEAM_ZhangTrinkle_2016_TiO__SM_513612626462_000 [2.312518194317818] CELL_SIZE_MIN: 6 CELL_SIZE_MAX: 8 Smallest System Size: 216 Largest System Size: 512 [Calculation] Supercell Size: 6 Unrelaxed Cell: [[13.87510917 0. 0. ] [ 0. 13.87510917 0. ] [ 0. 0. 13.87510917]] Unrelaxed Cell Vector: [13.87510916590691, 0.0, 13.87510916590691, 0.0, 0.0, 13.87510916590691] Unrelaxed Cell Energy: -860.9868929290257 Energy of Unrelaxed Cell With Vacancy: -860.9868929290257 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:27:18 -855.728194* 1.6339 FIRE: 1 14:27:18 -855.907580* 1.5573 FIRE: 2 14:27:18 -856.232841* 1.4326 FIRE: 3 14:27:18 -856.665409* 1.3348 FIRE: 4 14:27:18 -857.189214* 1.3274 FIRE: 5 14:27:18 -857.783298* 1.1001 FIRE: 6 14:27:18 -858.211142* 0.4381 FIRE: 7 14:27:18 -858.297164* 0.4648 FIRE: 8 14:27:18 -858.306646* 0.4494 FIRE: 9 14:27:18 -858.324655* 0.4340 FIRE: 10 14:27:18 -858.349434* 0.4121 FIRE: 11 14:27:18 -858.378712* 0.3854 FIRE: 12 14:27:19 -858.410067* 0.3553 FIRE: 13 14:27:19 -858.441315* 0.3239 FIRE: 14 14:27:19 -858.470852* 0.2928 FIRE: 15 14:27:19 -858.500461* 0.2592 FIRE: 16 14:27:19 -858.529264* 0.2228 FIRE: 17 14:27:19 -858.557482* 0.1852 FIRE: 18 14:27:19 -858.586863* 0.2194 FIRE: 19 14:27:19 -858.619596* 0.2218 FIRE: 20 14:27:19 -858.656405* 0.1825 FIRE: 21 14:27:19 -858.695173* 0.1367 FIRE: 22 14:27:19 -858.732279* 0.1221 FIRE: 23 14:27:19 -858.768571* 0.1196 FIRE: 24 14:27:19 -858.814896* 0.1892 FIRE: 25 14:27:19 -858.886362* 0.1939 FIRE: 26 14:27:20 -858.999529* 0.2253 FIRE: 27 14:27:20 -859.180099* 0.2831 FIRE: 28 14:27:21 -859.412986* 0.2776 FIRE: 29 14:27:21 -859.655574* 0.3120 FIRE: 30 14:27:22 -859.846254* 0.2085 FIRE: 31 14:27:22 -859.952038* 0.0841 FIRE: 32 14:27:22 -860.029456* 0.1041 FIRE: 33 14:27:22 -860.184191* 0.2333 FIRE: 34 14:27:22 -860.534332* 0.4489 FIRE: 35 14:27:23 -861.147637* 0.6615 FIRE: 36 14:27:23 -861.956223* 0.6974 FIRE: 37 14:27:23 -862.752306* 0.5740 FIRE: 38 14:27:23 -863.303426* 0.6483 FIRE: 39 14:27:23 -863.678452* 0.7308 FIRE: 40 14:27:23 -864.190433* 0.8214 FIRE: 41 14:27:24 -864.820027* 0.6668 FIRE: 42 14:27:24 -865.288305* 0.5189 FIRE: 43 14:27:24 -865.544948* 0.4125 FIRE: 44 14:27:25 -865.677754* 0.5205 FIRE: 45 14:27:25 -865.733852* 0.5239 FIRE: 46 14:27:25 -866.007880* 0.3549 FIRE: 47 14:27:25 -866.108453* 0.2906 FIRE: 48 14:27:26 -866.149127* 0.1680 FIRE: 49 14:27:26 -866.186873* 0.1531 FIRE: 50 14:27:26 -866.207772* 0.2255 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -11.063156 Iterations: 196 Function evaluations: 417 Current VFE: -11.063156469734622 Energy of Supercell: -860.9868929290257 Unrelaxed Cell Volume: 2671.217345799447 Current Relaxed Cell Volume: 2778.647655773411 Current Relaxation Volume: -107.43030997396409 Current Cell: [[ 1.40586786e+01 0.00000000e+00 0.00000000e+00] [ 5.95366638e-05 1.40586780e+01 0.00000000e+00] [ 1.28311574e-04 -5.69346562e-05 1.40586783e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:28:32 -868.063999* 0.4797 FIRE: 1 14:28:32 -868.187788* 0.3868 FIRE: 2 14:28:32 -868.375520* 0.3031 FIRE: 3 14:28:32 -868.550757* 0.2573 FIRE: 4 14:28:32 -868.684624* 0.2244 FIRE: 5 14:28:32 -868.799807* 0.2922 FIRE: 6 14:28:32 -868.898535* 0.2828 FIRE: 7 14:28:33 -868.960544* 0.2013 FIRE: 8 14:28:33 -869.004026* 0.2264 FIRE: 9 14:28:33 -869.051745* 0.2232 FIRE: 10 14:28:33 -869.076633* 0.2107 FIRE: 11 14:28:33 -869.086056* 0.1971 FIRE: 12 14:28:34 -869.102953* 0.1709 FIRE: 13 14:28:34 -869.124104* 0.1345 FIRE: 14 14:28:34 -869.146085* 0.1335 FIRE: 15 14:28:34 -869.166318* 0.1419 FIRE: 16 14:28:34 -869.183837* 0.1466 FIRE: 17 14:28:35 -869.198974* 0.1450 FIRE: 18 14:28:35 -869.213620* 0.1337 FIRE: 19 14:28:35 -869.227018* 0.1088 FIRE: 20 14:28:35 -869.237075* 0.0679 FIRE: 21 14:28:35 -869.242056* 0.0740 FIRE: 22 14:28:35 -869.244031* 0.0945 FIRE: 23 14:28:36 -869.245196* 0.0889 FIRE: 24 14:28:36 -869.247333* 0.0856 FIRE: 25 14:28:36 -869.250109* 0.0807 FIRE: 26 14:28:36 -869.253136* 0.0743 FIRE: 27 14:28:36 -869.256085* 0.0664 FIRE: 28 14:28:36 -869.258770* 0.0574 FIRE: 29 14:28:37 -869.261172* 0.0474 FIRE: 30 14:28:37 -869.263606* 0.0536 FIRE: 31 14:28:37 -869.266129* 0.0546 FIRE: 32 14:28:37 -869.268641* 0.0485 FIRE: 33 14:28:37 -869.270760* 0.0348 FIRE: 34 14:28:37 -869.272053* 0.0315 FIRE: 35 14:28:38 -869.272770* 0.0491 FIRE: 36 14:28:38 -869.273836* 0.0477 FIRE: 37 14:28:38 -869.275880* 0.0361 FIRE: 38 14:28:38 -869.278816* 0.0385 FIRE: 39 14:28:38 -869.282780* 0.0421 FIRE: 40 14:28:38 -869.288425* 0.0454 FIRE: 41 14:28:39 -869.295463* 0.0464 FIRE: 42 14:28:39 -869.304572* 0.0472 FIRE: 43 14:28:39 -869.318733* 0.0660 FIRE: 44 14:28:39 -869.340332* 0.0858 FIRE: 45 14:28:39 -869.369899* 0.0955 FIRE: 46 14:28:39 -869.405445* 0.0980 FIRE: 47 14:28:40 -869.453174* 0.1946 FIRE: 48 14:28:40 -869.577370* 0.3672 FIRE: 49 14:28:40 -869.824803* 0.5354 FIRE: 50 14:28:40 -870.125123* 0.9860 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Current VFE: -59.817201621054664 Energy of Supercell: -860.9868929290257 Unrelaxed Cell Volume: 2671.217345799447 Current Relaxed Cell Volume: 3691.366689366589 Current Relaxation Volume: -1020.1493435671423 Current Cell: [[15.58470632 0. 0. ] [ 2.59260055 16.31051825 0. ] [-2.1074832 -7.77193221 14.52181185]] System Collapsed. Volume significantly changed.