element(s): ['Ce', 'O'] AFLOW prototype label: AB2_hP6_164_d_abd Parameter names: ['a', 'c/a', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.855', '1.5275486', '0.74916974', '0.25140412'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ce', 'O', 'O', 'O'] representative atom coordinates = [[0.33333333 0.66666667 0.74916974] [0. 0. 0. ] [0. 0. 0.5 ] [0.33333333 0.66666667 0.25140412]] spacegroup = 164 cell = [[3.855, 0, 0], [-1.9275, 3.338527931589, 0], [0, 0, 5.8887]] ========================================= Step Time Energy fmax BFGS: 0 13:16:42 -37.349009 1.155355 BFGS: 1 13:16:42 -37.368112 1.093782 BFGS: 2 13:16:43 -37.418284 0.912869 BFGS: 3 13:16:43 -37.458749 0.737731 BFGS: 4 13:16:43 -37.491267 0.570573 BFGS: 5 13:16:43 -37.517510 0.413938 BFGS: 6 13:16:43 -37.539068 0.468820 BFGS: 7 13:16:43 -37.557389 0.518907 BFGS: 8 13:16:43 -37.573638 0.541035 BFGS: 9 13:16:43 -37.588594 0.530576 BFGS: 10 13:16:43 -37.602601 0.480098 BFGS: 11 13:16:43 -37.615494 0.372951 BFGS: 12 13:16:43 -37.625372 0.176449 BFGS: 13 13:16:43 -37.628871 0.116813 BFGS: 14 13:16:43 -37.631262 0.012335 BFGS: 15 13:16:43 -37.631302 0.008516 BFGS: 16 13:16:44 -37.631298 0.008468 BFGS: 17 13:16:44 -37.631297 0.008389 BFGS: 18 13:16:44 -37.631299 0.009321 BFGS: 19 13:16:44 -37.631313 0.023056 BFGS: 20 13:16:44 -37.631376 0.057486 BFGS: 21 13:16:44 -37.631654 0.200756 BFGS: 22 13:16:44 -37.631510 0.335757 BFGS: 23 13:16:44 -37.632322 0.281973 BFGS: 24 13:16:44 -37.635438 0.205054 BFGS: 25 13:16:44 -37.641231 0.156243 BFGS: 26 13:16:44 -37.648436 0.060349 BFGS: 27 13:16:44 -37.650067 0.034519 BFGS: 28 13:16:44 -37.650479 0.019917 BFGS: 29 13:16:44 -37.650539 0.012253 BFGS: 30 13:16:44 -37.650547 0.001023 BFGS: 31 13:16:44 -37.650548 0.000370 BFGS: 32 13:16:44 -37.650549 0.000005 BFGS: 33 13:16:44 -37.650549 0.000000 BFGS: 34 13:16:44 -37.650549 0.000000 Minimization converged after 34 steps. Maximum force component: 4.973547652070392e-09 eV/Angstrom Maximum stress component: 8.688743589759913e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ce', 'Ce', 'O', 'O', 'O', 'O'] basis = [[3.33333330e-01 6.66666670e-01 7.45532705e-01] [6.66666663e-01 3.33333337e-01 2.54467295e-01] [9.99999997e-01 3.33333326e-09 0.00000000e+00] [9.99999997e-01 3.33333326e-09 5.00000000e-01] [3.33333330e-01 6.66666670e-01 3.00684091e-01] [6.66666663e-01 3.33333337e-01 6.99315909e-01]] cellpar = Cell([[3.804866835391592, -9.623094260685033e-18, -4.9452844556766445e-37], [-1.902433417695796, 3.295111337466022, 7.104537682078923e-37], [3.913403850249249e-36, 3.93078850452767e-36, 6.246278515313104]]) forces = [[-1.50075535e-30 -3.46584602e-30 -4.97354765e-09] [ 1.50075535e-30 3.46584602e-30 4.97354765e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.00251783e-31 2.16615376e-31 -7.14160247e-10] [ 5.00251783e-31 -2.16615376e-31 7.14160247e-10]] stress = [-8.68874359e-11 -8.68874359e-11 4.00893520e-11 -2.51795818e-46 -4.37905770e-47 -1.02356398e-26] energy per atom = -6.202656358615617 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0