element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP24_56_ace_e Parameter names: ['a', 'b/a', 'c/a', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.7491', '1.7235055', '1.8103009', '0.63889715', '0.41550114', '0.94700885', '0.19965341', '0.64578714', '0.93695194', '0.34105637'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.25 0.25 0.63889715] [0.41550114 0.94700885 0.19965341] [0.64578714 0.93695194 0.34105637]] spacegroup = 56 cell = [[4.7491, 0, 0], [0, 8.1851, 0], [0, 0, 8.5973]] ========================================= Step Time Energy fmax BFGS: 0 17:02:18 -155.165194 5.659212 BFGS: 1 17:02:19 -155.909545 2.184330 BFGS: 2 17:02:19 -156.167424 0.929655 BFGS: 3 17:02:19 -156.360531 1.152544 BFGS: 4 17:02:20 -156.456972 0.482116 BFGS: 5 17:02:20 -156.480825 0.287075 BFGS: 6 17:02:20 -156.489577 0.251901 BFGS: 7 17:02:21 -156.534618 0.438916 BFGS: 8 17:02:21 -156.567365 0.439020 BFGS: 9 17:02:22 -156.587778 0.221566 BFGS: 10 17:02:22 -156.596854 0.234015 BFGS: 11 17:02:22 -156.599145 0.218970 BFGS: 12 17:02:23 -156.607943 0.173907 BFGS: 13 17:02:24 -156.614576 0.185041 BFGS: 14 17:02:24 -156.621721 0.118479 BFGS: 15 17:02:25 -156.624472 0.144577 BFGS: 16 17:02:26 -156.626393 0.158572 BFGS: 17 17:02:27 -156.629507 0.173087 BFGS: 18 17:02:28 -156.635047 0.192037 BFGS: 19 17:02:29 -156.640748 0.195796 BFGS: 20 17:02:30 -156.646007 0.149166 BFGS: 21 17:02:31 -156.650339 0.165026 BFGS: 22 17:02:31 -156.654044 0.126081 BFGS: 23 17:02:32 -156.656326 0.102053 BFGS: 24 17:02:32 -156.658806 0.111667 BFGS: 25 17:02:33 -156.662438 0.089765 BFGS: 26 17:02:34 -156.665158 0.068613 BFGS: 27 17:02:34 -156.666858 0.060486 BFGS: 28 17:02:34 -156.668065 0.074964 BFGS: 29 17:02:34 -156.669859 0.088538 BFGS: 30 17:02:35 -156.672712 0.097787 BFGS: 31 17:02:36 -156.676380 0.118694 BFGS: 32 17:02:36 -156.679458 0.142893 BFGS: 33 17:02:36 -156.681921 0.154193 BFGS: 34 17:02:36 -156.683691 0.145894 BFGS: 35 17:02:36 -156.685054 0.091429 BFGS: 36 17:02:36 -156.685820 0.032227 BFGS: 37 17:02:36 -156.686146 0.027487 BFGS: 38 17:02:36 -156.686249 0.026687 BFGS: 39 17:02:36 -156.686324 0.025976 BFGS: 40 17:02:37 -156.686463 0.024801 BFGS: 41 17:02:37 -156.686722 0.025065 BFGS: 42 17:02:37 -156.687175 0.038737 BFGS: 43 17:02:37 -156.687731 0.042232 BFGS: 44 17:02:37 -156.688064 0.026666 BFGS: 45 17:02:37 -156.688079 0.006356 BFGS: 46 17:02:37 -156.688050 0.000506 BFGS: 47 17:02:37 -156.688046 0.000133 BFGS: 48 17:02:37 -156.688046 0.000034 BFGS: 49 17:02:37 -156.688046 0.000011 BFGS: 50 17:02:37 -156.688046 0.000000 BFGS: 51 17:02:37 -156.688046 0.000000 BFGS: 52 17:02:37 -156.688046 0.000000 Minimization converged after 52 steps. Maximum force component: 4.973145545201924e-09 eV/Angstrom Maximum stress component: 7.59992285297393e-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 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [2.28206634e-51 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.69660099e-52 5.00000000e-01] [2.50000000e-01 2.50000000e-01 6.27374327e-01] [7.50000000e-01 7.50000000e-01 8.72625673e-01] [7.50000000e-01 7.50000000e-01 3.72625673e-01] [2.50000000e-01 2.50000000e-01 1.27374327e-01] [3.95578999e-01 9.42639615e-01 2.11366149e-01] [1.04421001e-01 5.57360385e-01 2.11366149e-01] [6.04421001e-01 4.42639615e-01 2.88633851e-01] [8.95578999e-01 5.73603855e-02 2.88633851e-01] [6.04421001e-01 5.73603855e-02 7.88633851e-01] [8.95578999e-01 4.42639615e-01 7.88633851e-01] [3.95578999e-01 5.57360385e-01 7.11366149e-01] [1.04421001e-01 9.42639615e-01 7.11366149e-01] [6.35694555e-01 9.36814837e-01 3.43845191e-01] [8.64305445e-01 5.63185163e-01 3.43845191e-01] [3.64305445e-01 4.36814837e-01 1.56154809e-01] [1.35694555e-01 6.31851631e-02 1.56154809e-01] [3.64305445e-01 6.31851631e-02 6.56154809e-01] [1.35694555e-01 4.36814837e-01 6.56154809e-01] [6.35694555e-01 5.63185163e-01 8.43845191e-01] [8.64305445e-01 9.36814837e-01 8.43845191e-01]] cellpar = Cell([[4.68481509964915, 9.71936045243491e-36, 0.0], [-1.6868240891142424e-35, 7.876821726368254, 0.0], [0.0, 0.0, 8.765331908304761]]) 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] [ 1.73234413e-31 -1.16507188e-30 -4.82349412e-11] [ 0.00000000e+00 0.00000000e+00 4.82349412e-11] [ 6.65334789e-66 -3.10685836e-30 4.82349412e-11] [-1.66333697e-66 7.76714590e-31 -4.82349412e-11] [ 9.44684597e-10 -2.01243162e-10 8.77032821e-10] [-9.44684597e-10 2.01243162e-10 8.77032821e-10] [-9.44684597e-10 -2.01243162e-10 -8.77032821e-10] [ 9.44684597e-10 2.01243162e-10 -8.77032821e-10] [-9.44684597e-10 2.01243162e-10 -8.77032821e-10] [ 9.44684597e-10 -2.01243162e-10 -8.77032821e-10] [ 9.44684597e-10 2.01243162e-10 8.77032821e-10] [-9.44684597e-10 -2.01243162e-10 8.77032821e-10] [-2.84491635e-10 2.09162116e-09 -4.97314555e-09] [ 2.84491635e-10 -2.09162116e-09 -4.97314555e-09] [ 2.84491635e-10 2.09162116e-09 4.97314555e-09] [-2.84491635e-10 -2.09162116e-09 4.97314555e-09] [ 2.84491635e-10 -2.09162116e-09 4.97314555e-09] [-2.84491635e-10 2.09162116e-09 4.97314555e-09] [-2.84491635e-10 -2.09162116e-09 -4.97314555e-09] [ 2.84491635e-10 2.09162116e-09 -4.97314555e-09]] stress = [ 3.50959948e-11 -7.59992285e-11 -4.23050815e-11 0.00000000e+00 0.00000000e+00 -4.27550047e-32] energy per atom = -6.432661981751348 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0