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 15:05:25 -471.324981 1.5765 BFGS: 1 15:05:26 -462.354347 47.2542 BFGS: 2 15:05:26 -471.616187 1.5838 BFGS: 3 15:05:27 -471.746934 1.6022 BFGS: 4 15:05:27 -471.960285 1.5262 BFGS: 5 15:05:27 -472.021384 0.5538 BFGS: 6 15:05:27 -472.046897 0.3635 BFGS: 7 15:05:27 -472.081780 0.7610 BFGS: 8 15:05:28 -472.094849 0.4636 BFGS: 9 15:05:28 -472.148024 0.4400 BFGS: 10 15:05:28 -472.201882 0.4390 BFGS: 11 15:05:28 -472.255708 0.4316 BFGS: 12 15:05:29 -472.309131 0.4205 BFGS: 13 15:05:29 -472.361691 0.4071 BFGS: 14 15:05:29 -472.413021 0.3919 BFGS: 15 15:05:29 -472.462827 0.3756 BFGS: 16 15:05:30 -472.510877 0.3583 BFGS: 17 15:05:30 -472.556983 0.3403 BFGS: 18 15:05:30 -472.600994 0.3218 BFGS: 19 15:05:30 -472.642786 0.3027 BFGS: 20 15:05:31 -472.682258 0.2833 BFGS: 21 15:05:31 -472.719326 0.2635 BFGS: 22 15:05:31 -472.753920 0.2434 BFGS: 23 15:05:31 -472.785979 0.2230 BFGS: 24 15:05:32 -472.815904 0.1818 BFGS: 25 15:05:32 -472.844140 0.1633 BFGS: 26 15:05:32 -472.869976 0.1457 BFGS: 27 15:05:32 -472.893035 0.1272 BFGS: 28 15:05:33 -472.913419 0.1088 BFGS: 29 15:05:33 -472.931007 0.0901 BFGS: 30 15:05:33 -472.945800 0.0714 BFGS: 31 15:05:33 -472.957735 0.0525 BFGS: 32 15:05:34 -472.966793 0.0375 BFGS: 33 15:05:34 -472.972927 0.0294 BFGS: 34 15:05:34 -472.976104 0.0193 BFGS: 35 15:05:34 -472.976404 0.0161 BFGS: 36 15:05:34 -472.976442 0.0136 BFGS: 37 15:05:35 -472.976325 0.0083 BFGS: 38 15:05:35 -472.976164 0.0042 BFGS: 39 15:05:35 -472.976083 0.0071 BFGS: 40 15:05:35 -472.976054 0.0027 BFGS: 41 15:05:35 -472.976037 0.0017 BFGS: 42 15:05:35 -472.976029 0.0038 BFGS: 43 15:05:35 -472.976026 0.0014 BFGS: 44 15:05:36 -472.976020 0.0009 BFGS: 45 15:05:36 -472.976011 0.0001 BFGS: 46 15:05:36 -472.976006 0.0000 BFGS: 47 15:05:36 -472.976005 0.0000 BFGS: 48 15:05:36 -472.976005 0.0000 BFGS: 49 15:05:37 -472.976005 0.0000 BFGS: 50 15:05:37 -472.976005 0.0000 BFGS: 51 15:05:37 -472.976005 0.0000 Minimization converged after 51 steps. Maximum force component: 3.3171699957229183e-09 eV/Angstrom Maximum stress component: 1.4627880651062657e-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 0.00000000e+00 6.48459533e-01] [8.17481660e-01 0.00000000e+00 3.51540467e-01] [1.82518340e-01 0.00000000e+00 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([[10.576069218888126, 9.093525112429781e-32, 3.853710241518464e-33], [-3.961071027739291e-32, 10.576069218888126, -6.494186734519855e-18], [-3.234458544246275e-33, -6.494186734519872e-18, 10.576069218888126]]) forces = [[ 1.39050792e-30 -1.22649691e-10 -1.22649691e-10] [ 3.47626981e-31 1.22649691e-10 -1.22649691e-10] [ 2.52029561e-30 -1.22649691e-10 1.22649691e-10] [ 2.08576188e-30 1.22649691e-10 1.22649691e-10] [-1.22649691e-10 7.58339199e-29 -1.22649691e-10] [-1.22649691e-10 -7.44434120e-29 1.22649691e-10] [ 1.22649691e-10 7.67029874e-29 -1.22649691e-10] [ 1.22649691e-10 -7.42695985e-29 1.22649691e-10] [-1.22649691e-10 -1.22649691e-10 7.73982413e-29] [ 1.22649691e-10 -1.22649691e-10 7.52255727e-29] [-1.22649691e-10 1.22649691e-10 -7.46172255e-29] [ 1.22649691e-10 1.22649691e-10 -7.39219715e-29] [-4.96871437e-43 1.22649691e-10 1.22649691e-10] [ 1.04288094e-30 -1.22649691e-10 1.22649691e-10] [ 1.65122816e-30 1.22649691e-10 -1.22649691e-10] [ 2.08576188e-30 -1.22649691e-10 -1.22649691e-10] [ 1.22649691e-10 -7.45194554e-29 1.22649691e-10] [ 1.22649691e-10 7.59208267e-29 -1.22649691e-10] [-1.22649691e-10 -7.53124795e-29 1.22649691e-10] [-1.22649691e-10 7.69854343e-29 -1.22649691e-10] [ 1.22649691e-10 1.22649691e-10 -7.46172255e-29] [-1.22649691e-10 1.22649691e-10 -7.38350648e-29] [ 1.22649691e-10 -1.22649691e-10 7.53124795e-29] [-1.22649691e-10 -1.22649691e-10 7.65291739e-29] [ 6.95253961e-31 -4.05461279e-11 1.06679845e-10] [ 4.34533726e-30 4.05461279e-11 1.06679845e-10] [ 2.78101585e-30 -4.05461279e-11 -1.06679845e-10] [-1.39050792e-30 4.05461279e-11 -1.06679845e-10] [ 1.06679845e-10 2.48971637e-29 -4.05461279e-11] [ 1.06679845e-10 -1.86398780e-29 4.05461279e-11] [-1.06679845e-10 2.76781795e-29 -4.05461279e-11] [-1.06679845e-10 -2.48971637e-29 4.05461279e-11] [-4.05461279e-11 1.06679845e-10 -6.41157612e-29] [ 4.05461279e-11 1.06679845e-10 -5.99442375e-29] [-4.05461279e-11 -1.06679845e-10 6.68967771e-29] [ 4.05461279e-11 -1.06679845e-10 6.44633882e-29] [-4.05461279e-11 6.89825390e-29 -1.06679845e-10] [ 4.05461279e-11 6.79396580e-29 -1.06679845e-10] [-4.05461279e-11 -6.58538961e-29 1.06679845e-10] [ 4.05461279e-11 -6.82872850e-29 1.06679845e-10] [-2.78101585e-30 1.06679845e-10 4.05461279e-11] [ 3.47626981e-31 1.06679845e-10 -4.05461279e-11] [ 2.78101585e-30 -1.06679845e-10 4.05461279e-11] [ 3.47626981e-30 -1.06679845e-10 -4.05461279e-11] [ 1.06679845e-10 -4.05461279e-11 2.31590287e-29] [ 1.06679845e-10 4.05461279e-11 -2.62876716e-29] [-1.06679845e-10 -4.05461279e-11 2.76781795e-29] [-1.06679845e-10 4.05461279e-11 -2.24637748e-29] [ 4.17152377e-30 -3.31717000e-09 -3.31717000e-09] [ 4.17152377e-30 3.31717000e-09 -3.31717000e-09] [ 3.47626981e-30 -3.31717000e-09 3.31717000e-09] [ 1.73813490e-30 3.31717000e-09 3.31717000e-09] [-3.31717000e-09 2.03778923e-27 -3.31717000e-09] [-3.31717000e-09 -2.03828351e-27 3.31717000e-09] [ 3.31717000e-09 2.03619775e-27 -3.31717000e-09] [ 3.31717000e-09 -2.03480724e-27 3.31717000e-09] [-3.31717000e-09 -3.31717000e-09 2.03863114e-27] [ 3.31717000e-09 -3.31717000e-09 2.03758826e-27] [-3.31717000e-09 3.31717000e-09 -2.03793588e-27] [ 3.31717000e-09 3.31717000e-09 -2.03550249e-27] [ 2.08576188e-30 3.31717000e-09 3.31717000e-09] [ 4.25843051e-30 -3.31717000e-09 3.31717000e-09] [ 6.95253961e-31 3.31717000e-09 -3.31717000e-09] [ 2.43338887e-30 -3.31717000e-09 -3.31717000e-09] [ 3.31717000e-09 -2.03780552e-27 3.31717000e-09] [ 3.31717000e-09 2.04384554e-27 -3.31717000e-09] [-3.31717000e-09 -2.03619775e-27 3.31717000e-09] [-3.31717000e-09 2.03897876e-27 -3.31717000e-09] [ 3.31717000e-09 3.31717000e-09 -2.03897876e-27] [-3.31717000e-09 3.31717000e-09 -2.03463343e-27] [ 3.31717000e-09 -3.31717000e-09 2.03915258e-27] [-3.31717000e-09 -3.31717000e-09 2.03967402e-27]] stress = [ 1.46278807e-11 1.46278807e-11 1.46278807e-11 -1.20040477e-29 -9.40352322e-33 -1.89674612e-50] energy per atom = -6.4731045648086685 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0