element(s): ['Ce', 'H'] AFLOW prototype label: AB2_cF12_225_a_c Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.4314'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ce', 'H'] representative atom coordinates = [[0. 0. 0. ] [0.25 0.25 0.25]] spacegroup = 225 cell = [[5.4314, 0, 0], [0, 5.4314, 0], [0, 0, 5.4314]] ========================================= Step Time Energy fmax BFGS: 0 12:58:37 -19.360786 2.584932 BFGS: 1 12:58:37 -19.562745 1.164389 BFGS: 2 12:58:37 -19.633021 0.436233 BFGS: 3 12:58:37 -19.648471 0.142882 BFGS: 4 12:58:37 -19.650773 0.029895 BFGS: 5 12:58:37 -19.650901 0.002825 BFGS: 6 12:58:37 -19.650903 0.000064 BFGS: 7 12:58:37 -19.650903 0.000000 BFGS: 8 12:58:37 -19.650903 0.000000 Minimization converged after 8 steps. Maximum force component: 5.201914344295889e-31 eV/Angstrom Maximum stress component: 5.468633840937517e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ce', 'Ce', 'Ce', 'Ce', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [3.96875771e-51 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01]] cellpar = Cell([[5.387609742338059, 3.127551265178066e-33, 3.9070773386533345e-34], [1.8399109860610594e-34, 5.387609742338059, -8.962794020023673e-20], [-2.6993365948589585e-33, -8.962794020023405e-20, 5.387609742338059]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.32037086e-32 6.64074172e-32 2.65629669e-31] [-1.10679029e-31 -6.64074172e-32 4.31648212e-31] [-2.21358057e-32 8.85432229e-32 -5.53395143e-32] [-8.85432229e-32 -8.85432229e-32 -8.85432229e-32] [ 2.21358057e-32 9.96111257e-32 -5.20191434e-31] [ 1.10679029e-32 -3.32037086e-32 -2.60095717e-31] [ 5.53395143e-33 -2.21358057e-32 2.10290154e-31] [-1.51016583e-64 1.24513907e-31 3.09901280e-31]] stress = [ 5.46863384e-13 5.46863384e-13 5.46863384e-13 -8.98289084e-29 -2.83098091e-34 7.41836919e-50] energy per atom = -1.6375749359778948 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0