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 LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 [1.085245087742805] CELL_SIZE_MIN: 6 CELL_SIZE_MAX: 8 Smallest System Size: 216 Largest System Size: 512 [Calculation] Supercell Size: 6 Unrelaxed Cell: [[6.51147053 0. 0. ] [0. 6.51147053 0. ] [0. 0. 6.51147053]] Unrelaxed Cell Vector: [6.51147052645683, 0.0, 6.51147052645683, 0.0, 0.0, 6.51147052645683] Unrelaxed Cell Energy: -1899.4050381930053 Energy of Unrelaxed Cell With Vacancy: -1899.4050381930053 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:39 -1881.817955* 8.1961 FIRE: 1 16:36:39 -1883.665478* 10.0817 FIRE: 2 16:36:39 -1886.737174* 7.6214 FIRE: 3 16:36:40 -1892.142133* 9.0543 FIRE: 4 16:36:40 -1896.815210* 7.1086 FIRE: 5 16:36:40 -1899.007697* 17.7263 FIRE: 6 16:36:40 -1900.900194* 8.3613 FIRE: 7 16:36:41 -1901.343588* 6.5172 FIRE: 8 16:36:41 -1901.967983* 6.6528 FIRE: 9 16:36:41 -1902.538842* 7.0484 FIRE: 10 16:36:42 -1903.173003* 6.8970 FIRE: 11 16:36:43 -1904.085265* 5.4962 FIRE: 12 16:36:43 -1904.887730* 1.8617 FIRE: 13 16:36:43 -1905.067671* 8.0113 FIRE: 14 16:36:44 -1905.148533* 6.6351 FIRE: 15 16:36:44 -1905.263149* 4.0989 FIRE: 16 16:36:44 -1905.347796* 1.1717 FIRE: 17 16:36:45 -1905.367661* 2.4573 FIRE: 18 16:36:45 -1905.370602* 2.3472 FIRE: 19 16:36:45 -1905.376190* 2.1323 FIRE: 20 16:36:46 -1905.383892* 1.8232 FIRE: 21 16:36:46 -1905.393026* 1.4362 FIRE: 22 16:36:46 -1905.402889* 1.0327 FIRE: 23 16:36:47 -1905.412890* 1.0038 FIRE: 24 16:36:47 -1905.422672* 0.9704 FIRE: 25 16:36:48 -1905.433161* 0.9287 FIRE: 26 16:36:49 -1905.444641* 0.8775 FIRE: 27 16:36:49 -1905.457805* 1.1799 FIRE: 28 16:36:49 -1905.473526* 1.3235 FIRE: 29 16:36:49 -1905.492236* 1.2300 FIRE: 30 16:36:50 -1905.513144* 0.8678 FIRE: 31 16:36:50 -1905.533968* 0.6804 FIRE: 32 16:36:51 -1905.552493* 0.9076 FIRE: 33 16:36:51 -1905.569300* 0.9876 FIRE: 34 16:36:51 -1905.585806* 0.8217 FIRE: 35 16:36:52 -1905.598110* 0.3731 FIRE: 36 16:36:52 -1905.600553* 0.8281 FIRE: 37 16:36:52 -1905.601002* 0.7341 FIRE: 38 16:36:53 -1905.601711* 0.5569 FIRE: 39 16:36:53 -1905.602387* 0.3173 FIRE: 40 16:36:53 -1905.602768* 0.1081 FIRE: 41 16:36:54 -1905.602773* 0.2077 FIRE: 42 16:36:54 -1905.602785* 0.2011 FIRE: 43 16:36:55 -1905.602807* 0.1882 FIRE: 44 16:36:55 -1905.602839* 0.1694 FIRE: 45 16:36:55 -1905.602877* 0.1453 FIRE: 46 16:36:56 -1905.602918* 0.1167 FIRE: 47 16:36:56 -1905.602959* 0.0957 FIRE: 48 16:36:57 -1905.602996* 0.0801 FIRE: 49 16:36:57 -1905.603033* 0.0675 FIRE: 50 16:36:57 -1905.603064* 0.0620 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Current VFE: -204.31410180687521 Energy of Supercell: -1899.4050381930053 Unrelaxed Cell Volume: 276.0814564106699 Current Relaxed Cell Volume: 254.22532697908326 Current Relaxation Volume: 21.856129431586623 Current Cell: [[ 6.60523435 0. 0. ] [-2.85020382 6.01105588 0. ] [ 0.53529315 0.31553828 6.4029457 ]] System Collapsed. System Energy significantly changed.