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 15:06:59 -37.349009 1.1554 BFGS: 1 15:06:59 -37.368112 1.0938 BFGS: 2 15:06:59 -37.418284 0.9129 BFGS: 3 15:06:59 -37.458749 0.7377 BFGS: 4 15:06:59 -37.491267 0.5706 BFGS: 5 15:06:59 -37.517510 0.4139 BFGS: 6 15:06:59 -37.539068 0.4688 BFGS: 7 15:07:00 -37.557389 0.5189 BFGS: 8 15:07:00 -37.573638 0.5410 BFGS: 9 15:07:00 -37.588594 0.5306 BFGS: 10 15:07:00 -37.602601 0.4801 BFGS: 11 15:07:00 -37.615494 0.3730 BFGS: 12 15:07:00 -37.625372 0.1764 BFGS: 13 15:07:00 -37.628871 0.1168 BFGS: 14 15:07:00 -37.631262 0.0123 BFGS: 15 15:07:00 -37.631302 0.0085 BFGS: 16 15:07:00 -37.631298 0.0085 BFGS: 17 15:07:00 -37.631297 0.0084 BFGS: 18 15:07:00 -37.631299 0.0093 BFGS: 19 15:07:00 -37.631313 0.0231 BFGS: 20 15:07:00 -37.631376 0.0575 BFGS: 21 15:07:00 -37.631654 0.2008 BFGS: 22 15:07:00 -37.631510 0.3358 BFGS: 23 15:07:00 -37.632322 0.2820 BFGS: 24 15:07:00 -37.635438 0.2051 BFGS: 25 15:07:00 -37.641231 0.1562 BFGS: 26 15:07:00 -37.648436 0.0603 BFGS: 27 15:07:00 -37.650067 0.0345 BFGS: 28 15:07:00 -37.650479 0.0199 BFGS: 29 15:07:00 -37.650539 0.0123 BFGS: 30 15:07:00 -37.650547 0.0010 BFGS: 31 15:07:00 -37.650548 0.0004 BFGS: 32 15:07:00 -37.650549 0.0000 BFGS: 33 15:07:00 -37.650549 0.0000 BFGS: 34 15:07:00 -37.650549 0.0000 Minimization converged after 34 steps. Maximum force component: 4.972950283470031e-09 eV/Angstrom Maximum stress component: 8.689303798953169e-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 4.98137832e-62] [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([[3.8048668353915693, -3.1844745299091867e-18, -3.6253932109218967e-37], [-1.9024334176957847, 3.295111337466002, -9.089433167399904e-37], [-4.0021492036545736e-36, -7.215087010702354e-36, 6.2462785153132625]]) forces = [[-1.40070499e-29 1.03975380e-29 -4.97295028e-09] [ 1.00050357e-29 -3.46584602e-30 4.97295028e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.37720310e-31 3.24923064e-31 -7.13928829e-10] [ 1.25062946e-30 -8.66461504e-31 7.13928829e-10]] stress = [-8.68930380e-11 -8.68930380e-11 4.00996590e-11 -1.02206314e-31 -1.77026529e-31 1.78413925e-26] energy per atom = -6.202656358615562 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0