element(s): ['H'] AFLOW prototype label: A_hP2_194_c Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 4 Parameter values for parameter set 0: ['4.651', '0.79916147'] Parameter values for parameter set 1: ['3.302', '1.6282556'] Parameter values for parameter set 2: ['3.446', '1.6268717'] Parameter values for parameter set 3: ['3.5577', '1.6337803'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[4.651, 0, 0], [-2.3255, 4.0278841530014, 0], [0, 0, 3.7169]] ========================================= Step Time Energy fmax BFGS: 0 14:57:59 -0.017932 0.0172 BFGS: 1 14:57:59 -0.017942 0.0172 BFGS: 2 14:57:59 -0.019977 0.0186 BFGS: 3 14:57:59 -0.022174 0.0200 BFGS: 4 14:57:59 -0.024524 0.0213 BFGS: 5 14:57:59 -0.027011 0.0223 BFGS: 6 14:57:59 -0.029606 0.0229 BFGS: 7 14:57:59 -0.032265 0.0230 BFGS: 8 14:57:59 -0.034920 0.0222 BFGS: 9 14:57:59 -0.037477 0.0202 BFGS: 10 14:57:59 -0.039801 0.0166 BFGS: 11 14:57:59 -0.041708 0.0137 BFGS: 12 14:57:59 -0.042948 0.0091 BFGS: 13 14:57:59 -0.043190 0.0114 BFGS: 14 14:57:59 -0.043240 0.0068 BFGS: 15 14:57:59 -0.043242 0.0072 BFGS: 16 14:58:00 -0.043246 0.0077 BFGS: 17 14:58:00 -0.043256 0.0086 BFGS: 18 14:58:00 -0.043281 0.0098 BFGS: 19 14:58:00 -0.043344 0.0117 BFGS: 20 14:58:00 -0.043496 0.0141 BFGS: 21 14:58:00 -0.043857 0.0174 BFGS: 22 14:58:00 -0.044414 0.0216 BFGS: 23 14:58:00 -0.045256 0.0235 BFGS: 24 14:58:00 -0.046329 0.0243 BFGS: 25 14:58:00 -0.047588 0.0250