element(s): ['H'] AFLOW prototype label: A_hP4_194_f Parameter names: ['a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['3.7459', '2.7159561', '0.10828712'] Parameter values for parameter set 1: ['3.2905', '1.3015955', '0.1624874'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H'] representative atom coordinates = [[0.33333333 0.66666667 0.60828712]] spacegroup = 194 cell = [[3.7459, 0, 0], [-1.87295, 3.2440445600361, 0], [0, 0, 10.1737]] ========================================= Step Time Energy fmax BFGS: 0 11:29:15 -0.041545 0.0167 BFGS: 1 11:29:15 -0.041557 0.0167 BFGS: 2 11:29:15 -0.044027 0.0176 BFGS: 3 11:29:15 -0.046586 0.0185 BFGS: 4 11:29:15 -0.049223 0.0194 BFGS: 5 11:29:16 -0.051924 0.0203 BFGS: 6 11:29:16 -0.054673 0.0211 BFGS: 7 11:29:16 -0.057449 0.0218 BFGS: 8 11:29:16 -0.060227 0.0224 BFGS: 9 11:29:16 -0.062976 0.0229 BFGS: 10 11:29:16 -0.065659 0.0232 BFGS: 11 11:29:16 -0.068232 0.0232 BFGS: 12 11:29:16 -0.070643 0.0230 BFGS: 13 11:29:16 -0.072831 0.0225 BFGS: 14 11:29:16 -0.074727 0.0215 BFGS: 15 11:29:16 -0.076250 0.0201 BFGS: 16 11:29:16 -0.077313 0.0213 BFGS: 17 11:29:16 -0.077826 0.0260 BFGS: 18 11:29:16 -0.077903 0.0276 BFGS: 19 11:29:16 -0.078018 0.0287 BFGS: 20 11:29:16 -0.078580 0.0322 BFGS: 21 11:29:16 -0.079551 0.0356 BFGS: 22 11:29:16 -0.080990 0.0382 BFGS: 23 11:29:16 -0.082891 0.0399 BFGS: 24 11:29:16 -0.085214 0.0405 BFGS: 25 11:29:16 -0.087933 0.0406 BFGS: 26 11:29:16 -0.091045 0.0451 BFGS: 27 11:29:16 -0.094577 0.0491