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 LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 [1.256609134376049] CELL_SIZE_MIN: 6 CELL_SIZE_MAX: 8 Smallest System Size: 216 Largest System Size: 512 [Calculation] Supercell Size: 6 Unrelaxed Cell: [[7.53965481 0. 0. ] [0. 7.53965481 0. ] [0. 0. 7.53965481]] Unrelaxed Cell Vector: [7.539654806256294, 0.0, 7.539654806256294, 0.0, 0.0, 7.539654806256294] Unrelaxed Cell Energy: -6063.336760155089 Energy of Unrelaxed Cell With Vacancy: -6063.336760155089 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:27:59 -6007.194753* 22.5958 FIRE: 1 14:27:59 -6012.879071* 25.8377 FIRE: 2 14:28:00 -6022.287662* 18.9603 FIRE: 3 14:28:01 -6035.639162* 24.4163 FIRE: 4 14:28:02 -6049.134637* 22.5352 FIRE: 5 14:28:02 -6061.390417* 19.6430 FIRE: 6 14:28:03 -6060.393953* 76.7751 FIRE: 7 14:28:03 -6067.958187* 38.7155 FIRE: 8 14:28:04 -6072.991163* 15.7790 FIRE: 9 14:28:04 -6073.747104* 31.7647 FIRE: 10 14:28:04 -6075.230222* 21.1325 FIRE: 11 14:28:04 -6076.913736* 16.5825 FIRE: 12 14:28:04 -6077.700781* 12.9229 FIRE: 13 14:28:05 -6077.867010* 25.3925 FIRE: 14 14:28:05 -6078.056162* 23.9470 FIRE: 15 14:28:06 -6078.397492* 21.1037 FIRE: 16 14:28:06 -6078.825438* 16.9693 FIRE: 17 14:28:07 -6079.261877* 11.7345 FIRE: 18 14:28:08 -6079.638533* 10.6460 FIRE: 19 14:28:09 -6079.923756* 11.7034 FIRE: 20 14:28:09 -6080.141898* 12.3646 FIRE: 21 14:28:09 -6080.383322* 12.4902 FIRE: 22 14:28:10 -6080.737715* 12.0508 FIRE: 23 14:28:10 -6081.259338* 10.5128 FIRE: 24 14:28:11 -6081.871551* 6.7542 FIRE: 25 14:28:11 -6082.334047* 4.2350 FIRE: 26 14:28:12 -6082.518200* 11.8789 FIRE: 27 14:28:12 -6082.686611* 12.7561 FIRE: 28 14:28:13 -6082.937273* 5.0290 FIRE: 29 14:28:13 -6082.767737* 13.0153 FIRE: 30 14:28:13 -6082.820647* 10.9864 FIRE: 31 14:28:14 -6082.897065* 7.3287 FIRE: 32 14:28:14 -6082.958504* 3.4717 FIRE: 33 14:28:14 -6082.985342* 4.4136 FIRE: 34 14:28:15 -6082.992304* 4.8174 FIRE: 35 14:28:16 -6082.996389* 4.7113 FIRE: 36 14:28:17 -6083.004020* 4.5034 FIRE: 37 14:28:18 -6083.014212* 4.2024 FIRE: 38 14:28:18 -6083.025692* 3.8209 FIRE: 39 14:28:19 -6083.037127* 3.3750 FIRE: 40 14:28:19 -6083.047366* 2.8846 FIRE: 41 14:28:20 -6083.055697* 2.3745 FIRE: 42 14:28:21 -6083.062597* 1.8250 FIRE: 43 14:28:21 -6083.068285* 2.5134 FIRE: 44 14:28:21 -6083.073970* 3.1674 FIRE: 45 14:28:22 -6083.081305* 3.4076 FIRE: 46 14:28:23 -6083.091315* 3.1289 FIRE: 47 14:28:24 -6083.103143* 2.2733 FIRE: 48 14:28:25 -6083.113331* 0.8723 FIRE: 49 14:28:25 -6083.117139* 0.8421 FIRE: 50 14:28:26 -6083.117267* 0.8013 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Current VFE: -1558.3184347579918 Energy of Supercell: -6063.336760155089 Unrelaxed Cell Volume: 428.60219224541044 Current Relaxed Cell Volume: 380.20372482528876 Current Relaxation Volume: 48.398467420121676 Current Cell: [[ 7.66737428 0. 0. ] [ 2.17187323 7.72884801 0. ] [ 1.69141212 -4.7249537 6.41586086]] System Collapsed. Volume significantly changed.