element(s): ['O', 'Si'] AFLOW prototype label: A2B_cP72_223_jk_j Parameter names: ['a', 'y1', 'y2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.7882', '0.64988921', '0.13690715', '0.64794988', '0.81519125'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.25 0.64988921 0.14988921] [0. 0.64794988 0.81519125] [0.25 0.13690715 0.63690715]] spacegroup = 223 cell = [[10.7882, 0, 0], [0, 10.7882, 0], [0, 0, 10.7882]] ========================================= Step Time Energy fmax BFGS: 0 17:30:19 -471.324981 1.576468 BFGS: 1 17:30:20 -462.354347 47.254198 BFGS: 2 17:30:20 -471.616187 1.583779 BFGS: 3 17:30:20 -471.746934 1.602218 BFGS: 4 17:30:21 -471.960285 1.526226 BFGS: 5 17:30:21 -472.021384 0.553763 BFGS: 6 17:30:22 -472.046897 0.363545 BFGS: 7 17:30:22 -472.081780 0.760985 BFGS: 8 17:30:23 -472.094849 0.463618 BFGS: 9 17:30:23 -472.148024 0.440007 BFGS: 10 17:30:23 -472.201882 0.438959 BFGS: 11 17:30:24 -472.255708 0.431565 BFGS: 12 17:30:24 -472.309131 0.420510 BFGS: 13 17:30:24 -472.361691 0.407056 BFGS: 14 17:30:25 -472.413021 0.391932 BFGS: 15 17:30:25 -472.462827 0.375590 BFGS: 16 17:30:25 -472.510877 0.358325 BFGS: 17 17:30:26 -472.556983 0.340339 BFGS: 18 17:30:26 -472.600994 0.321771 BFGS: 19 17:30:26 -472.642786 0.302725 BFGS: 20 17:30:27 -472.682258 0.283274 BFGS: 21 17:30:27 -472.719326 0.263478 BFGS: 22 17:30:28 -472.753920 0.243382 BFGS: 23 17:30:28 -472.785979 0.223030 BFGS: 24 17:30:29 -472.815904 0.181834 BFGS: 25 17:30:29 -472.844140 0.163267 BFGS: 26 17:30:29 -472.869976 0.145697 BFGS: 27 17:30:30 -472.893035 0.127180 BFGS: 28 17:30:30 -472.913419 0.108833 BFGS: 29 17:30:31 -472.931007 0.090087 BFGS: 30 17:30:32 -472.945800 0.071380 BFGS: 31 17:30:32 -472.957735 0.052509 BFGS: 32 17:30:32 -472.966793 0.037546 BFGS: 33 17:30:32 -472.972927 0.029387 BFGS: 34 17:30:32 -472.976104 0.019324 BFGS: 35 17:30:32 -472.976404 0.016114 BFGS: 36 17:30:33 -472.976442 0.013582 BFGS: 37 17:30:33 -472.976325 0.008270 BFGS: 38 17:30:34 -472.976164 0.004236 BFGS: 39 17:30:35 -472.976083 0.007066 BFGS: 40 17:30:35 -472.976054 0.002669 BFGS: 41 17:30:36 -472.976037 0.001668 BFGS: 42 17:30:36 -472.976029 0.003826 BFGS: 43 17:30:37 -472.976026 0.001361 BFGS: 44 17:30:37 -472.976020 0.000876 BFGS: 45 17:30:38 -472.976011 0.000134 BFGS: 46 17:30:38 -472.976006 0.000040 BFGS: 47 17:30:39 -472.976005 0.000021 BFGS: 48 17:30:39 -472.976005 0.000001 BFGS: 49 17:30:39 -472.976005 0.000000 BFGS: 50 17:30:40 -472.976005 0.000000 BFGS: 51 17:30:40 -472.976005 0.000000 Minimization converged after 51 steps. Maximum force component: 3.3167303817979354e-09 eV/Angstrom Maximum stress component: 1.4627249584479537e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 6.49311887e-01 1.49311887e-01] [7.50000000e-01 3.50688113e-01 1.49311887e-01] [7.50000000e-01 6.49311887e-01 8.50688113e-01] [2.50000000e-01 3.50688113e-01 8.50688113e-01] [1.49311887e-01 2.50000000e-01 6.49311887e-01] [1.49311887e-01 7.50000000e-01 3.50688113e-01] [8.50688113e-01 7.50000000e-01 6.49311887e-01] [8.50688113e-01 2.50000000e-01 3.50688113e-01] [6.49311887e-01 1.49311887e-01 2.50000000e-01] [3.50688113e-01 1.49311887e-01 7.50000000e-01] [6.49311887e-01 8.50688113e-01 7.50000000e-01] [3.50688113e-01 8.50688113e-01 2.50000000e-01] [7.50000000e-01 3.50688113e-01 8.50688113e-01] [2.50000000e-01 6.49311887e-01 8.50688113e-01] [2.50000000e-01 3.50688113e-01 1.49311887e-01] [7.50000000e-01 6.49311887e-01 1.49311887e-01] [8.50688113e-01 7.50000000e-01 3.50688113e-01] [8.50688113e-01 2.50000000e-01 6.49311887e-01] [1.49311887e-01 2.50000000e-01 3.50688113e-01] [1.49311887e-01 7.50000000e-01 6.49311887e-01] [3.50688113e-01 8.50688113e-01 7.50000000e-01] [6.49311887e-01 8.50688113e-01 2.50000000e-01] [3.50688113e-01 1.49311887e-01 2.50000000e-01] [6.49311887e-01 1.49311887e-01 7.50000000e-01] [4.11643471e-17 6.48459533e-01 8.17481660e-01] [4.11643471e-17 3.51540467e-01 8.17481660e-01] [4.11643471e-17 6.48459533e-01 1.82518340e-01] [4.11643471e-17 3.51540467e-01 1.82518340e-01] [8.17481660e-01 9.10513114e-35 6.48459533e-01] [8.17481660e-01 0.00000000e+00 3.51540467e-01] [1.82518340e-01 1.82102623e-35 6.48459533e-01] [1.82518340e-01 0.00000000e+00 3.51540467e-01] [6.48459533e-01 8.17481660e-01 2.05821736e-17] [3.51540467e-01 8.17481660e-01 2.05821736e-17] [6.48459533e-01 1.82518340e-01 2.05821736e-17] [3.51540467e-01 1.82518340e-01 2.05821736e-17] [1.48459533e-01 5.00000000e-01 6.82518340e-01] [8.51540467e-01 5.00000000e-01 6.82518340e-01] [1.48459533e-01 5.00000000e-01 3.17481660e-01] [8.51540467e-01 5.00000000e-01 3.17481660e-01] [5.00000000e-01 3.17481660e-01 8.51540467e-01] [5.00000000e-01 3.17481660e-01 1.48459533e-01] [5.00000000e-01 6.82518340e-01 8.51540467e-01] [5.00000000e-01 6.82518340e-01 1.48459533e-01] [3.17481660e-01 1.48459533e-01 5.00000000e-01] [3.17481660e-01 8.51540467e-01 5.00000000e-01] [6.82518340e-01 1.48459533e-01 5.00000000e-01] [6.82518340e-01 8.51540467e-01 5.00000000e-01] [2.50000000e-01 1.36955396e-01 6.36955396e-01] [7.50000000e-01 8.63044604e-01 6.36955396e-01] [7.50000000e-01 1.36955396e-01 3.63044604e-01] [2.50000000e-01 8.63044604e-01 3.63044604e-01] [6.36955396e-01 2.50000000e-01 1.36955396e-01] [6.36955396e-01 7.50000000e-01 8.63044604e-01] [3.63044604e-01 7.50000000e-01 1.36955396e-01] [3.63044604e-01 2.50000000e-01 8.63044604e-01] [1.36955396e-01 6.36955396e-01 2.50000000e-01] [8.63044604e-01 6.36955396e-01 7.50000000e-01] [1.36955396e-01 3.63044604e-01 7.50000000e-01] [8.63044604e-01 3.63044604e-01 2.50000000e-01] [7.50000000e-01 8.63044604e-01 3.63044604e-01] [2.50000000e-01 1.36955396e-01 3.63044604e-01] [2.50000000e-01 8.63044604e-01 6.36955396e-01] [7.50000000e-01 1.36955396e-01 6.36955396e-01] [3.63044604e-01 7.50000000e-01 8.63044604e-01] [3.63044604e-01 2.50000000e-01 1.36955396e-01] [6.36955396e-01 2.50000000e-01 8.63044604e-01] [6.36955396e-01 7.50000000e-01 1.36955396e-01] [8.63044604e-01 3.63044604e-01 7.50000000e-01] [1.36955396e-01 3.63044604e-01 2.50000000e-01] [8.63044604e-01 6.36955396e-01 2.50000000e-01] [1.36955396e-01 6.36955396e-01 7.50000000e-01]] cellpar = Cell([[10.576069218888138, 2.0586747431884373e-32, -7.223537347014834e-33], [1.826185523815896e-32, 10.576069218888138, 1.7588897220239192e-18], [7.257521502492231e-33, 1.758889722023906e-18, 10.576069218888138]]) forces = [[-5.21440471e-31 -1.22726863e-10 -1.22726863e-10] [-1.39050792e-30 1.22726863e-10 -1.22726863e-10] [ 9.73355546e-30 -1.22726863e-10 1.22726863e-10] [ 2.96132049e-43 1.22726863e-10 1.22726863e-10] [-1.22726863e-10 -2.31915307e-29 -1.22726863e-10] [-1.22726863e-10 2.04105148e-29 1.22726863e-10] [ 1.22726863e-10 -2.04105148e-29 -1.22726863e-10] [ 1.22726863e-10 2.04105148e-29 1.22726863e-10] [-1.22726863e-10 -1.22726863e-10 -2.18010228e-29] [ 1.22726863e-10 -1.22726863e-10 -2.04105148e-29] [-1.22726863e-10 1.22726863e-10 2.04105148e-29] [ 1.22726863e-10 1.22726863e-10 2.04105148e-29] [-2.78101585e-30 1.22726863e-10 1.22726863e-10] [-8.34304754e-30 -1.22726863e-10 1.22726863e-10] [-6.95253961e-31 1.22726863e-10 -1.22726863e-10] [-2.08576188e-30 -1.22726863e-10 -1.22726863e-10] [ 1.22726863e-10 1.69342450e-29 1.22726863e-10] [ 1.22726863e-10 -2.04105148e-29 -1.22726863e-10] [-1.22726863e-10 2.04105148e-29 1.22726863e-10] [-1.22726863e-10 -1.97152609e-29 -1.22726863e-10] [ 1.22726863e-10 1.22726863e-10 1.76294990e-29] [-1.22726863e-10 1.22726863e-10 2.07581418e-29] [ 1.22726863e-10 -1.22726863e-10 -2.07581418e-29] [-1.22726863e-10 -1.22726863e-10 -1.76294990e-29] [ 5.21440471e-31 -4.05338935e-11 1.06822728e-10] [-1.30360118e-31 4.05338935e-11 1.06822728e-10] [ 1.73813490e-31 -4.05338935e-11 -1.06822728e-10] [ 1.73813490e-31 4.05338935e-11 -1.06822728e-10] [ 1.06822728e-10 -6.04587520e-30 -4.05338935e-11] [ 1.06822728e-10 6.91494265e-30 4.05338935e-11] [-1.06822728e-10 -6.55645233e-30 -4.05338935e-11] [-1.06822728e-10 6.78458254e-30 4.05338935e-11] [-4.05338935e-11 1.06822728e-10 1.72440823e-29] [ 4.05338935e-11 1.06822728e-10 1.77655227e-29] [-4.05338935e-11 -1.06822728e-10 -1.77655227e-29] [ 4.05338935e-11 -1.06822728e-10 -1.79393362e-29] [-4.05338935e-11 -1.77655227e-29 -1.06822728e-10] [ 4.05338935e-11 -1.81131497e-29 -1.06822728e-10] [-4.05338935e-11 1.84607767e-29 1.06822728e-10] [ 4.05338935e-11 1.77655227e-29 1.06822728e-10] [ 2.12267597e-43 1.06822728e-10 4.05338935e-11] [ 6.95253961e-31 1.06822728e-10 -4.05338935e-11] [-1.56637174e-43 -1.06822728e-10 4.05338935e-11] [-2.12267597e-43 -1.06822728e-10 -4.05338935e-11] [ 1.06822728e-10 -4.05338935e-11 -6.04587520e-30] [ 1.06822728e-10 4.05338935e-11 6.74112916e-30] [-1.06822728e-10 -4.05338935e-11 -6.74112916e-30] [-1.06822728e-10 4.05338935e-11 6.74112916e-30] [-4.86677773e-30 -3.31673038e-09 -3.31673038e-09] [ 3.45103717e-42 3.31673038e-09 -3.31673038e-09] [ 4.17152377e-30 -3.31673038e-09 3.31673038e-09] [-7.64779358e-30 3.31673038e-09 3.31673038e-09] [-3.31673038e-09 -5.43257255e-28 -3.31673038e-09] [-3.31673038e-09 5.64810128e-28 3.31673038e-09] [ 3.31673038e-09 -5.50209794e-28 -3.31673038e-09] [ 3.31673038e-09 5.62724366e-28 3.31673038e-09] [-3.31673038e-09 -3.31673038e-09 -5.42214374e-28] [ 3.31673038e-09 -3.31673038e-09 -5.40476239e-28] [-3.31673038e-09 3.31673038e-09 5.43257255e-28] [ 3.31673038e-09 3.31673038e-09 5.60986231e-28] [ 9.73355546e-30 3.31673038e-09 3.31673038e-09] [ 4.07918535e-30 -3.31673038e-09 3.31673038e-09] [ 3.04173608e-31 3.31673038e-09 -3.31673038e-09] [-8.34304754e-30 -3.31673038e-09 -3.31673038e-09] [ 3.31673038e-09 5.56467080e-28 3.31673038e-09] [ 3.31673038e-09 -5.47428779e-28 -3.31673038e-09] [-3.31673038e-09 5.48819287e-28 3.31673038e-09] [-3.31673038e-09 -5.49514541e-28 -3.31673038e-09] [ 3.31673038e-09 3.31673038e-09 5.57162334e-28] [-3.31673038e-09 3.31673038e-09 5.45658054e-28] [ 3.31673038e-09 -3.31673038e-09 -5.43257255e-28] [-3.31673038e-09 -3.31673038e-09 -5.50209794e-28]] stress = [ 1.46272496e-11 1.46272496e-11 1.46272496e-11 8.76965502e-31 -4.70176161e-33 -1.11181763e-51] energy per atom = -6.47310456480881 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0