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 15:08:24 -155.165194 5.659212 BFGS: 1 15:08:25 -155.909545 2.184330 BFGS: 2 15:08:25 -156.167424 0.929655 BFGS: 3 15:08:25 -156.360531 1.152544 BFGS: 4 15:08:25 -156.456972 0.482116 BFGS: 5 15:08:25 -156.480825 0.287075 BFGS: 6 15:08:25 -156.489577 0.251901 BFGS: 7 15:08:25 -156.534618 0.438916 BFGS: 8 15:08:25 -156.567365 0.439020 BFGS: 9 15:08:25 -156.587778 0.221566 BFGS: 10 15:08:25 -156.596854 0.234015 BFGS: 11 15:08:26 -156.599145 0.218970 BFGS: 12 15:08:26 -156.607943 0.173907 BFGS: 13 15:08:27 -156.614576 0.185041 BFGS: 14 15:08:27 -156.621721 0.118479 BFGS: 15 15:08:27 -156.624472 0.144577 BFGS: 16 15:08:27 -156.626393 0.158572 BFGS: 17 15:08:28 -156.629507 0.173087 BFGS: 18 15:08:28 -156.635047 0.192037 BFGS: 19 15:08:29 -156.640748 0.195796 BFGS: 20 15:08:30 -156.646007 0.149166 BFGS: 21 15:08:30 -156.650339 0.165026 BFGS: 22 15:08:31 -156.654044 0.126081 BFGS: 23 15:08:31 -156.656326 0.102053 BFGS: 24 15:08:32 -156.658806 0.111667 BFGS: 25 15:08:32 -156.662438 0.089765 BFGS: 26 15:08:33 -156.665158 0.068613 BFGS: 27 15:08:33 -156.666858 0.060486 BFGS: 28 15:08:34 -156.668065 0.074964 BFGS: 29 15:08:34 -156.669859 0.088538 BFGS: 30 15:08:35 -156.672712 0.097787 BFGS: 31 15:08:35 -156.676380 0.118694 BFGS: 32 15:08:35 -156.679458 0.142893 BFGS: 33 15:08:36 -156.681921 0.154193 BFGS: 34 15:08:36 -156.683691 0.145894 BFGS: 35 15:08:36 -156.685054 0.091429 BFGS: 36 15:08:37 -156.685820 0.032227 BFGS: 37 15:08:37 -156.686146 0.027487 BFGS: 38 15:08:38 -156.686249 0.026687 BFGS: 39 15:08:38 -156.686324 0.025976 BFGS: 40 15:08:39 -156.686463 0.024801 BFGS: 41 15:08:39 -156.686722 0.025065 BFGS: 42 15:08:40 -156.687175 0.038737 BFGS: 43 15:08:40 -156.687731 0.042232 BFGS: 44 15:08:41 -156.688064 0.026666 BFGS: 45 15:08:41 -156.688079 0.006356 BFGS: 46 15:08:41 -156.688050 0.000506 BFGS: 47 15:08:42 -156.688046 0.000133 BFGS: 48 15:08:42 -156.688046 0.000034 BFGS: 49 15:08:43 -156.688046 0.000011 BFGS: 50 15:08:43 -156.688046 0.000000 BFGS: 51 15:08:44 -156.688046 0.000000 BFGS: 52 15:08:44 -156.688046 0.000000 Minimization converged after 52 steps. Maximum force component: 4.950888764898932e-09 eV/Angstrom Maximum stress component: 7.60372566336526e-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. 0. 0. ] [0.5 0.5 0. ] [0. 0.5 0.5 ] [0.5 0. 0.5 ] [0.25 0.25 0.62737433] [0.75 0.75 0.87262567] [0.75 0.75 0.37262567] [0.25 0.25 0.12737433] [0.395579 0.94263961 0.21136615] [0.104421 0.55736039 0.21136615] [0.604421 0.44263961 0.28863385] [0.895579 0.05736039 0.28863385] [0.604421 0.05736039 0.78863385] [0.895579 0.44263961 0.78863385] [0.395579 0.55736039 0.71136615] [0.104421 0.94263961 0.71136615] [0.63569455 0.93681484 0.34384519] [0.86430545 0.56318516 0.34384519] [0.36430545 0.43681484 0.15615481] [0.13569455 0.06318516 0.15615481] [0.36430545 0.06318516 0.65615481] [0.13569455 0.43681484 0.65615481] [0.63569455 0.56318516 0.84384519] [0.86430545 0.93681484 0.84384519]] cellpar = Cell([[4.684815099648923, -5.1796892388961025e-36, 0.0], [-3.4356942071221215e-35, 7.87682172636797, 0.0], [0.0, 0.0, 8.765331908304791]]) 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] [-9.23916870e-31 1.02151359e-66 -4.78429782e-11] [ 0.00000000e+00 0.00000000e+00 4.78429782e-11] [ 9.23916870e-31 -1.02151359e-66 4.78429782e-11] [ 0.00000000e+00 0.00000000e+00 -4.78429782e-11] [ 9.44897355e-10 -2.02203236e-10 8.76533617e-10] [-9.44897355e-10 2.02203236e-10 8.76533617e-10] [-9.44897355e-10 -2.02203236e-10 -8.76533617e-10] [ 9.44897355e-10 2.02203236e-10 -8.76533617e-10] [-9.44897355e-10 2.02203236e-10 -8.76533617e-10] [ 9.44897355e-10 -2.02203236e-10 -8.76533617e-10] [ 9.44897355e-10 2.02203236e-10 8.76533617e-10] [-9.44897355e-10 -2.02203236e-10 8.76533617e-10] [-2.94740440e-10 2.10025861e-09 -4.95088876e-09] [ 2.94740440e-10 -2.10025861e-09 -4.95088876e-09] [ 2.94740440e-10 2.10025861e-09 4.95088876e-09] [-2.94740440e-10 -2.10025861e-09 4.95088876e-09] [ 2.94740440e-10 -2.10025861e-09 4.95088876e-09] [-2.94740440e-10 2.10025861e-09 4.95088876e-09] [-2.94740440e-10 -2.10025861e-09 -4.95088876e-09] [ 2.94740440e-10 2.10025861e-09 -4.95088876e-09]] stress = [ 3.51961099e-11 -7.60372566e-11 -4.16121703e-11 0.00000000e+00 0.00000000e+00 1.09109482e-45] energy per atom = -6.43266198186253 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0