element(s): ['Ce', 'O', 'Si'] AFLOW prototype label: AB4C_tI24_141_a_h_b Parameter names: ['a', 'c/a', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.078', '0.88573043', '0.071973665', '0.20545676'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ce', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.82197367 0.33045676] [0. 0. 0.5 ]] spacegroup = 141 cell = [[7.078, 0, 0], [0, 7.078, 0], [0, 0, 6.2692]] ========================================= Step Time Energy fmax BFGS: 0 17:47:14 -159.913808 1.644476 BFGS: 1 17:47:15 -160.411019 1.066358 BFGS: 2 17:47:15 -160.778459 1.224403 BFGS: 3 17:47:15 -160.894014 1.174614 BFGS: 4 17:47:15 -161.030554 1.040039 BFGS: 5 17:47:16 -161.095608 0.913876 BFGS: 6 17:47:17 -161.135866 0.793779 BFGS: 7 17:47:18 -161.165506 0.684765 BFGS: 8 17:47:18 -161.193903 0.585840 BFGS: 9 17:47:18 -161.224163 0.494689 BFGS: 10 17:47:19 -161.256362 0.409626 BFGS: 11 17:47:20 -161.289440 0.329701 BFGS: 12 17:47:21 -161.321754 0.266213 BFGS: 13 17:47:22 -161.351227 0.220975 BFGS: 14 17:47:23 -161.375382 0.159600 BFGS: 15 17:47:24 -161.391326 0.106106 BFGS: 16 17:47:24 -161.395408 0.097846 BFGS: 17 17:47:25 -161.396292 0.087715 BFGS: 18 17:47:26 -161.397895 0.074508 BFGS: 19 17:47:27 -161.398921 0.088599 BFGS: 20 17:47:28 -161.401927 0.113910 BFGS: 21 17:47:29 -161.406496 0.129760 BFGS: 22 17:47:31 -161.412016 0.114859 BFGS: 23 17:47:32 -161.415248 0.076214 BFGS: 24 17:47:33 -161.416605 0.021624 BFGS: 25 17:47:34 -161.416421 0.002430 BFGS: 26 17:47:35 -161.416373 0.000312 BFGS: 27 17:47:36 -161.416366 0.000018 BFGS: 28 17:47:37 -161.416366 0.000001 BFGS: 29 17:47:38 -161.416366 0.000000 BFGS: 30 17:47:39 -161.416366 0.000000 BFGS: 31 17:47:40 -161.416366 0.000000 Minimization converged after 31 steps. Maximum force component: 1.878538539946951e-09 eV/Angstrom Maximum stress component: 9.568482730196215e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ce', 'Ce', 'Ce', 'Ce', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[2.54603344e-33 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [4.82214101e-33 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [1.93469342e-33 8.22668755e-01 3.43978721e-01] [5.00000000e-01 6.77331245e-01 8.43978721e-01] [1.77331245e-01 5.00000000e-01 5.93978721e-01] [3.22668755e-01 1.06986786e-32 9.39787206e-02] [5.00000000e-01 8.22668755e-01 4.06021279e-01] [0.00000000e+00 6.77331245e-01 9.06021279e-01] [3.22668755e-01 5.00000000e-01 1.56021279e-01] [1.77331245e-01 1.30385919e-32 6.56021279e-01] [8.22668755e-01 0.00000000e+00 6.56021279e-01] [6.77331245e-01 5.00000000e-01 1.56021279e-01] [6.77331245e-01 0.00000000e+00 9.39787206e-02] [8.22668755e-01 5.00000000e-01 5.93978721e-01] [5.00000000e-01 3.22668755e-01 8.43978721e-01] [3.08429836e-33 1.77331245e-01 3.43978721e-01] [0.00000000e+00 3.22668755e-01 9.06021279e-01] [5.00000000e-01 1.77331245e-01 4.06021279e-01] [2.65229356e-33 1.08204082e-33 5.00000000e-01] [5.00000000e-01 5.00000000e-01 8.89396673e-34] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [5.00000000e-01 0.00000000e+00 2.50000000e-01]] cellpar = Cell([[7.119620297051326, -8.658620728239585e-38, -1.5759614796608005e-37], [2.7155302738434767e-37, 7.119620297051323, -1.9560862388061952e-18], [3.970511413357038e-49, -1.9051438075680646e-18, 6.496302502054872]]) forces = [[ 3.94902430e-31 3.51024382e-31 -9.64424976e-50] [ 1.05307315e-30 -9.87256074e-32 2.71244524e-50] [-3.51024382e-31 -1.75512191e-31 -8.00731105e-32] [-3.51024382e-31 5.81384133e-31 -4.00365553e-32] [-1.53573167e-31 -1.87853854e-09 -1.83334243e-09] [-1.75512191e-31 1.87853854e-09 -1.83334243e-09] [ 1.87853854e-09 5.37393495e-28 -1.83334243e-09] [-1.87853854e-09 5.38073604e-28 -1.83334243e-09] [ 1.53573167e-31 -1.87853854e-09 1.83334243e-09] [-3.51024382e-31 1.87853854e-09 1.83334243e-09] [-1.87853854e-09 -5.37832275e-28 1.83334243e-09] [ 1.87853854e-09 -5.37481251e-28 1.83334243e-09] [-1.87853854e-09 -5.37744519e-28 1.83334243e-09] [ 1.87853854e-09 -5.37481251e-28 1.83334243e-09] [ 1.87853854e-09 5.37920031e-28 -1.83334243e-09] [-1.87853854e-09 5.37744519e-28 -1.83334243e-09] [-1.61800301e-31 -1.87853854e-09 -1.83334243e-09] [ 1.75512191e-31 1.87853854e-09 -1.83334243e-09] [ 2.84521716e-31 -1.87853854e-09 1.83334243e-09] [-4.16841454e-31 1.87853854e-09 1.83334243e-09] [ 1.66736581e-30 1.75512191e-31 1.28116977e-30] [ 9.65317051e-31 3.51024382e-31 3.20292442e-31] [-3.51024382e-31 4.26902962e-69 7.77009000e-69] [-2.41329263e-31 5.26536573e-31 -1.60146221e-31]] stress = [-4.71842136e-11 -4.71842136e-11 -9.56848273e-11 2.55443441e-26 2.13200085e-33 -5.35567954e-49] energy per atom = -6.641457769861366 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0