element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI24_98_ce_f Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.6727', '1.9958221', '0.88359933', '0.71828716', '0.86129501'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0.88359933] [0.28171284 0.71828716 0. ] [0.86129501 0.25 0.125 ]] spacegroup = 98 cell = [[5.6727, 0, 0], [0, 5.6727, 0], [0, 0, 11.3217]] ========================================= Step Time Energy fmax BFGS: 0 16:10:07 -145.095456 15.797845 BFGS: 1 16:10:07 -147.971614 16.606596 BFGS: 2 16:10:07 -150.622297 15.221112 BFGS: 3 16:10:07 -152.643951 10.241920 BFGS: 4 16:10:07 -153.849993 4.803525 BFGS: 5 16:10:07 -154.342732 2.343156 BFGS: 6 16:10:07 -154.638448 1.839431 BFGS: 7 16:10:07 -154.890901 1.437873 BFGS: 8 16:10:07 -155.103459 1.084406 BFGS: 9 16:10:07 -155.272205 0.819605 BFGS: 10 16:10:07 -155.387383 0.778767 BFGS: 11 16:10:07 -155.445398 0.714478 BFGS: 12 16:10:07 -155.453742 0.688582 BFGS: 13 16:10:07 -155.463712 0.659896 BFGS: 14 16:10:07 -155.469738 0.639646 BFGS: 15 16:10:07 -155.473251 0.627593 BFGS: 16 16:10:07 -155.475531 0.621987 BFGS: 17 16:10:07 -155.480728 0.606918 BFGS: 18 16:10:07 -155.491578 0.573555 BFGS: 19 16:10:07 -155.506618 0.537689 BFGS: 20 16:10:07 -155.523306 0.512310 BFGS: 21 16:10:08 -155.540711 0.499509 BFGS: 22 16:10:08 -155.557564 0.498907 BFGS: 23 16:10:08 -155.572566 0.508442 BFGS: 24 16:10:08 -155.584602 0.525256 BFGS: 25 16:10:08 -155.592849 0.546187 BFGS: 26 16:10:08 -155.596482 0.562515 BFGS: 27 16:10:08 -155.596958 0.559526 BFGS: 28 16:10:08 -155.599893 0.516061 BFGS: 29 16:10:08 -155.602504 0.465142 BFGS: 30 16:10:08 -155.609688 0.482891 BFGS: 31 16:10:08 -155.622554 0.770142 BFGS: 32 16:10:08 -155.645184 1.085252 BFGS: 33 16:10:08 -155.667961 1.201884 BFGS: 34 16:10:08 -155.691681 1.154029 BFGS: 35 16:10:08 -155.714894 0.970217 BFGS: 36 16:10:08 -155.735232 0.683920 BFGS: 37 16:10:08 -155.750179 0.319365 BFGS: 38 16:10:08 -155.755652 0.038495 BFGS: 39 16:10:08 -155.755860 0.012199 BFGS: 40 16:10:08 -155.755834 0.000769 BFGS: 41 16:10:08 -155.755814 0.000099 BFGS: 42 16:10:08 -155.755811 0.000013 BFGS: 43 16:10:08 -155.755810 0.000006 BFGS: 44 16:10:08 -155.755810 0.000001 BFGS: 45 16:10:08 -155.755810 0.000000 BFGS: 46 16:10:08 -155.755810 0.000000 BFGS: 47 16:10:08 -155.755810 0.000000 Minimization converged after 47 steps. Maximum force component: 1.5631219088009028e-09 eV/Angstrom Maximum stress component: 8.02396457902298e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 8.81774588e-01] [5.00000000e-01 5.00000000e-01 3.81774588e-01] [0.00000000e+00 5.00000000e-01 1.31774588e-01] [5.00000000e-01 0.00000000e+00 6.31774588e-01] [5.00000000e-01 1.76636710e-32 8.68225412e-01] [0.00000000e+00 5.00000000e-01 3.68225412e-01] [5.00000000e-01 5.00000000e-01 6.18225412e-01] [0.00000000e+00 0.00000000e+00 1.18225412e-01] [2.71370245e-01 7.28629755e-01 7.84492099e-17] [2.28629755e-01 7.71370245e-01 5.00000000e-01] [2.71370245e-01 7.71370245e-01 2.50000000e-01] [2.28629755e-01 7.28629755e-01 7.50000000e-01] [7.71370245e-01 2.28629755e-01 5.00000000e-01] [7.28629755e-01 2.71370245e-01 7.84492099e-17] [7.71370245e-01 2.71370245e-01 7.50000000e-01] [7.28629755e-01 2.28629755e-01 2.50000000e-01] [8.67613650e-01 2.50000000e-01 1.25000000e-01] [6.32386350e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 3.67613650e-01 3.75000000e-01] [7.50000000e-01 1.32386350e-01 8.75000000e-01] [3.67613650e-01 7.50000000e-01 6.25000000e-01] [1.32386350e-01 7.50000000e-01 1.25000000e-01] [2.50000000e-01 8.67613650e-01 8.75000000e-01] [2.50000000e-01 6.32386350e-01 3.75000000e-01]] cellpar = Cell([[5.582509611580933, -1.605301815322706e-35, 6.242245736628393e-38], [1.4208063099989645e-37, 5.582509611580938, 8.199888567065481e-17], [-4.037869385761115e-36, 1.648211469403501e-16, 11.460091685903464]]) forces = [[-1.52225035e-46 6.21392466e-27 4.32037960e-10] [ 1.10095590e-30 6.21419990e-27 4.32037960e-10] [-1.13536077e-30 6.21144751e-27 4.32037960e-10] [-1.10095590e-30 6.21997992e-27 4.32037960e-10] [-3.30286769e-30 -6.21530086e-27 -4.32037960e-10] [-2.75238974e-30 -6.21392466e-27 -4.32037960e-10] [ 1.65143384e-30 -6.21364942e-27 -4.32037960e-10] [-1.37619487e-30 -6.20924560e-27 -4.32037960e-10] [-2.85168685e-11 2.85168685e-11 4.15480853e-28] [ 2.85168685e-11 -2.85168685e-11 -4.17740958e-28] [-2.85168685e-11 -2.85168685e-11 -4.23391219e-28] [ 2.85168685e-11 2.85168685e-11 4.23391219e-28] [-2.85168685e-11 2.85168685e-11 4.25651324e-28] [ 2.85168685e-11 -2.85168685e-11 -4.20001063e-28] [-2.85168685e-11 -2.85168685e-11 -4.23391219e-28] [ 2.85168685e-11 2.85168685e-11 4.23391219e-28] [-1.56312191e-09 -6.60573538e-30 9.04041830e-30] [ 1.56312191e-09 -4.40382359e-30 1.80808366e-29] [ 4.40382359e-30 -1.56312191e-09 -2.29599703e-26] [ 3.30286769e-30 1.56312191e-09 2.29599703e-26] [-1.56312191e-09 2.20191179e-30 9.04041830e-30] [ 1.56312191e-09 -7.70669127e-30 6.78031373e-30] [-4.40382359e-30 -1.56312191e-09 -2.29690107e-26] [ 3.97830658e-47 1.56312191e-09 2.29599703e-26]] stress = [-3.45788930e-11 -3.45788930e-11 8.02396458e-11 -2.01577631e-26 -2.46611235e-32 5.62058733e-48] energy per atom = -6.393812316208088 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0