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 Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 [1.829226039350033] CELL_SIZE_MIN: 6 CELL_SIZE_MAX: 8 Smallest System Size: 216 Largest System Size: 512 [Calculation] Supercell Size: 6 Unrelaxed Cell: [[10.97535624 0. 0. ] [ 0. 10.97535624 0. ] [ 0. 0. 10.97535624]] Unrelaxed Cell Vector: [10.975356236100199, 0.0, 10.975356236100199, 0.0, 0.0, 10.975356236100199] Unrelaxed Cell Energy: -235.53337400428873 Energy of Unrelaxed Cell With Vacancy: -235.53337400428873 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:27:19 -234.556482* 1.0712 FIRE: 1 14:27:19 -234.708554* 1.0316 FIRE: 2 14:27:19 -235.033734* 1.0479 FIRE: 3 14:27:19 -235.666014* 1.5142 FIRE: 4 14:27:19 -236.942979* 1.4975 FIRE: 5 14:27:19 -238.663085* 1.7539 FIRE: 6 14:27:19 -241.012725* 2.6142 FIRE: 7 14:27:19 -244.693033* 3.8306 FIRE: 8 14:27:19 -249.854734* 5.1085 FIRE: 9 14:27:19 -256.234806* 5.7439 FIRE: 10 14:27:19 -263.091930* 5.0594 FIRE: 11 14:27:19 -269.489186* 4.1485 FIRE: 12 14:27:19 -275.387184* 4.7045 FIRE: 13 14:27:19 -281.621872* 5.3156 FIRE: 14 14:27:19 -288.530501* 5.9758 FIRE: 15 14:27:19 -296.093345* 6.4950 FIRE: 16 14:27:19 -304.297839* 6.5563 FIRE: 17 14:27:19 -313.021790* 5.8534 FIRE: 18 14:27:19 -322.108061* 6.4124 FIRE: 19 14:27:19 -331.528003* 7.1334 FIRE: 20 14:27:19 -341.430962* 7.6448 FIRE: 21 14:27:19 -351.550277* 7.5721 FIRE: 22 14:27:19 -361.538435* 6.5146 FIRE: 23 14:27:19 -370.859119* 5.8576 FIRE: 24 14:27:19 -379.244398* 6.2481 FIRE: 25 14:27:19 -387.494765* 6.3499 FIRE: 26 14:27:19 -395.848550* 5.9700 FIRE: 27 14:27:19 -404.308000* 5.1177 FIRE: 28 14:27:19 -412.770966* 5.0830 FIRE: 29 14:27:19 -421.002947* 4.9324 FIRE: 30 14:27:19 -428.784392* 4.6419 FIRE: 31 14:27:19 -435.756642* 4.2688 FIRE: 32 14:27:19 -441.349811* 3.8304 FIRE: 33 14:27:19 -444.782133* 7.8838 FIRE: 34 14:27:19 -447.157627* 9.8449 FIRE: 35 14:27:19 -450.318809* 9.3510 FIRE: 36 14:27:19 -455.010740* 8.5116 FIRE: 37 14:27:19 -460.001775* 5.5431 FIRE: 38 14:27:19 -463.361860* 2.4640 FIRE: 39 14:27:19 -465.300430* 1.7916 FIRE: 40 14:27:19 -466.398635* 3.3821 FIRE: 41 14:27:19 -467.269621* 4.2605 FIRE: 42 14:27:19 -468.421469* 4.1846 FIRE: 43 14:27:19 -469.837889* 3.1904 FIRE: 44 14:27:19 -471.027878* 1.8309 FIRE: 45 14:27:19 -471.445676* 2.2517 FIRE: 46 14:27:19 -473.365453* 2.7114 FIRE: 47 14:27:19 -475.672949* 2.0534 FIRE: 48 14:27:19 -478.075530* 4.1530 FIRE: 49 14:27:19 -482.937316* 5.9825 FIRE: 50 14:27:19 -487.295894* 1.9220 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -255.404270 Iterations: 498 Function evaluations: 862 Current VFE: -255.40426957136864 Energy of Supercell: -235.53337400428873 Unrelaxed Cell Volume: 1322.074340136114 Current Relaxed Cell Volume: 1382.6330408322708 Current Relaxation Volume: -60.55870069615685 Current Cell: [[ 1.11404391e+01 0.00000000e+00 0.00000000e+00] [-2.59476170e-05 1.11404391e+01 0.00000000e+00] [-1.64075340e-05 -2.23651530e-05 1.11404391e+01]] System Collapsed. System Energy significantly changed.