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: F sc Sim_LAMMPS_ReaxFF_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_000 [3.546366110444069] CELL_SIZE_MIN: 6 CELL_SIZE_MAX: 8 Smallest System Size: 216 Largest System Size: 512 [Calculation] Supercell Size: 6 Unrelaxed Cell: [[21.27819666 0. 0. ] [ 0. 21.27819666 0. ] [ 0. 0. 21.27819666]] Unrelaxed Cell Vector: [21.278196662664413, 0.0, 21.278196662664413, 0.0, 0.0, 21.278196662664413] Unrelaxed Cell Energy: -8.004232631334522 Energy of Unrelaxed Cell With Vacancy: -8.004232631334522 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:24 -7.951659* 0.0038 FIRE: 1 16:36:24 -7.951660* 0.0038 FIRE: 2 16:36:24 -7.951662* 0.0038 FIRE: 3 16:36:24 -7.951665* 0.0038 FIRE: 4 16:36:24 -7.951669* 0.0038 FIRE: 5 16:36:24 -7.951674* 0.0038 FIRE: 6 16:36:24 -7.951681* 0.0038 FIRE: 7 16:36:24 -7.951688* 0.0037 FIRE: 8 16:36:24 -7.951697* 0.0037 FIRE: 9 16:36:24 -7.951708* 0.0037 FIRE: 10 16:36:24 -7.951722* 0.0037 FIRE: 11 16:36:24 -7.951740* 0.0037 FIRE: 12 16:36:24 -7.951762* 0.0037 FIRE: 13 16:36:24 -7.951789* 0.0037 FIRE: 14 16:36:24 -7.951822* 0.0036 FIRE: 15 16:36:24 -7.951862* 0.0036 FIRE: 16 16:36:24 -7.951910* 0.0035 FIRE: 17 16:36:24 -7.951969* 0.0035 FIRE: 18 16:36:24 -7.952038* 0.0034 FIRE: 19 16:36:24 -7.952122* 0.0034 FIRE: 20 16:36:25 -7.952221* 0.0033 FIRE: 21 16:36:25 -7.952338* 0.0032 FIRE: 22 16:36:25 -7.952475* 0.0031 FIRE: 23 16:36:25 -7.952638* 0.0030 FIRE: 24 16:36:25 -7.952829* 0.0029 FIRE: 25 16:36:25 -7.953055* 0.0028 FIRE: 26 16:36:25 -7.953325* 0.0028 FIRE: 27 16:36:25 -7.953651* 0.0027 FIRE: 28 16:36:25 -7.954048* 0.0027 FIRE: 29 16:36:25 -7.954536* 0.0027 FIRE: 30 16:36:25 -7.955142* 0.0028 FIRE: 31 16:36:25 -7.955901* 0.0030 FIRE: 32 16:36:25 -7.956784* 0.0032 FIRE: 33 16:36:25 -7.957806* 0.0035 FIRE: 34 16:36:25 -7.959004* 0.0039 FIRE: 35 16:36:25 -7.960430* 0.0043 FIRE: 36 16:36:25 -7.962147* 0.0048 FIRE: 37 16:36:25 -7.964231* 0.0053 FIRE: 38 16:36:25 -7.966767* 0.0059 FIRE: 39 16:36:25 -7.969843* 0.0064 FIRE: 40 16:36:25 -7.973510* 0.0067 FIRE: 41 16:36:25 -7.977368* 0.0066 FIRE: 42 16:36:25 -7.981147* 0.0057 FIRE: 43 16:36:25 -7.984462* 0.0044 FIRE: 44 16:36:25 -7.986811* 0.0047 FIRE: 45 16:36:25 -7.987739* 0.0055 FIRE: 46 16:36:25 -7.987842* 0.0053 FIRE: 47 16:36:25 -7.988042* 0.0051 FIRE: 48 16:36:25 -7.988326* 0.0051 FIRE: 49 16:36:25 -7.988678* 0.0051 FIRE: 50 16:36:25 -7.989081* 0.0052 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.022821 Iterations: 188 Function evaluations: 410 Current VFE: -0.022821125420082744 Energy of Supercell: -8.004232631334522 Unrelaxed Cell Volume: 9633.951498422328 Current Relaxed Cell Volume: 9557.209597170724 Current Relaxation Volume: 76.74190125160385 Current Cell: [[2.12215469e+01 0.00000000e+00 0.00000000e+00] [1.55740233e-04 2.12215470e+01 0.00000000e+00] [6.32010253e-05 1.38358443e-04 2.12215467e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:34 -7.989997* 0.0054 FIRE: 1 16:36:34 -7.990000* 0.0054 FIRE: 2 16:36:34 -7.990006* 0.0054 FIRE: 3 16:36:34 -7.990015* 0.0054 FIRE: 4 16:36:34 -7.990027* 0.0054 FIRE: 5 16:36:34 -7.990042* 0.0054 FIRE: 6 16:36:34 -7.990060* 0.0054 FIRE: 7 16:36:34 -7.990081* 0.0054 FIRE: 8 16:36:34 -7.990108* 0.0054 FIRE: 9 16:36:34 -7.990141* 0.0054 FIRE: 10 16:36:34 -7.990183* 0.0054 FIRE: 11 16:36:34 -7.990234* 0.0054 FIRE: 12 16:36:34 -7.990298* 0.0054 FIRE: 13 16:36:34 -7.990377* 0.0054 FIRE: 14 16:36:34 -7.990472* 0.0054 FIRE: 15 16:36:34 -7.990589* 0.0054 FIRE: 16 16:36:34 -7.990729* 0.0054 FIRE: 17 16:36:34 -7.990898* 0.0055 FIRE: 18 16:36:34 -7.991099* 0.0055 FIRE: 19 16:36:34 -7.991339* 0.0055 FIRE: 20 16:36:34 -7.991622* 0.0055 FIRE: 21 16:36:34 -7.991956* 0.0055 FIRE: 22 16:36:34 -7.992348* 0.0055 FIRE: 23 16:36:34 -7.992808* 0.0055 FIRE: 24 16:36:34 -7.993350* 0.0055 FIRE: 25 16:36:35 -7.993990* 0.0055 FIRE: 26 16:36:35 -7.994752* 0.0054 FIRE: 27 16:36:35 -7.995668* 0.0053 FIRE: 28 16:36:35 -7.996772* 0.0052 FIRE: 29 16:36:35 -7.998102* 0.0049 FIRE: 30 16:36:35 -7.999682* 0.0045 FIRE: 31 16:36:35 -8.001495* 0.0040 FIRE: 32 16:36:35 -8.003281* 0.0032 FIRE: 33 16:36:35 -8.004832* 0.0023 FIRE: 34 16:36:35 -8.005955* 0.0013 FIRE: 35 16:36:35 -8.006542* 0.0015 FIRE: 36 16:36:35 -8.006633* 0.0023 FIRE: 37 16:36:35 -8.006658* 0.0023 FIRE: 38 16:36:35 -8.006707* 0.0022 FIRE: 39 16:36:35 -8.006777* 0.0022 FIRE: 40 16:36:35 -8.006863* 0.0021 FIRE: 41 16:36:35 -8.006962* 0.0019 FIRE: 42 16:36:35 -8.007068* 0.0018 FIRE: 43 16:36:35 -8.007178* 0.0016 FIRE: 44 16:36:35 -8.007297* 0.0013 FIRE: 45 16:36:35 -8.007421* 0.0010 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.040261 Iterations: 176 Function evaluations: 394 Current VFE: -0.040261464314814255 Energy of Supercell: -8.004232631334522 Unrelaxed Cell Volume: 9633.951498422328 Current Relaxed Cell Volume: 9547.088529764194 Current Relaxation Volume: 86.86296865813347 Current Cell: [[2.12140531e+01 0.00000000e+00 0.00000000e+00] [1.60105719e-04 2.12140530e+01 0.00000000e+00] [6.45860604e-05 1.40037112e-04 2.12140530e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:44 -8.007437* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Current VFE: -0.775874695886194 Energy of Supercell: -8.004232631334522 Unrelaxed Cell Volume: 9633.951498422328 Current Relaxed Cell Volume: 7736.443689909347 Current Relaxation Volume: 1897.5078085129808 Current Cell: [[20.36025246 0. 0. ] [ 9.9334875 19.20303525 0. ] [-0.86171029 6.42134015 19.78738168]] System Collapsed. Volume significantly changed.