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 15:47:19 -155.165194 5.6592 BFGS: 1 15:47:19 -155.909545 2.1843 BFGS: 2 15:47:20 -156.167424 0.9297 BFGS: 3 15:47:21 -156.360531 1.1525 BFGS: 4 15:47:22 -156.456972 0.4821 BFGS: 5 15:47:23 -156.480825 0.2871 BFGS: 6 15:47:23 -156.489577 0.2519 BFGS: 7 15:47:23 -156.534618 0.4389 BFGS: 8 15:47:24 -156.567365 0.4390 BFGS: 9 15:47:26 -156.587778 0.2216 BFGS: 10 15:47:27 -156.596854 0.2340 BFGS: 11 15:47:28 -156.599145 0.2190 BFGS: 12 15:47:29 -156.607943 0.1739 BFGS: 13 15:47:31 -156.614576 0.1850 BFGS: 14 15:47:32 -156.621721 0.1185 BFGS: 15 15:47:34 -156.624472 0.1446 BFGS: 16 15:47:36 -156.626393 0.1586 BFGS: 17 15:47:36 -156.629507 0.1731 BFGS: 18 15:47:38 -156.635047 0.1920 BFGS: 19 15:47:39 -156.640748 0.1958 BFGS: 20 15:47:40 -156.646007 0.1492 BFGS: 21 15:47:41 -156.650339 0.1650 BFGS: 22 15:47:42 -156.654044 0.1261 BFGS: 23 15:47:43 -156.656326 0.1021 BFGS: 24 15:47:44 -156.658806 0.1117 BFGS: 25 15:47:45 -156.662438 0.0898 BFGS: 26 15:47:46 -156.665158 0.0686 BFGS: 27 15:47:46 -156.666858 0.0605 BFGS: 28 15:47:47 -156.668065 0.0750 BFGS: 29 15:47:49 -156.669859 0.0885 BFGS: 30 15:47:50 -156.672712 0.0978 BFGS: 31 15:47:50 -156.676380 0.1187 BFGS: 32 15:47:51 -156.679458 0.1429 BFGS: 33 15:47:51 -156.681921 0.1542 BFGS: 34 15:47:52 -156.683691 0.1459 BFGS: 35 15:47:52 -156.685054 0.0914 BFGS: 36 15:47:52 -156.685820 0.0322 BFGS: 37 15:47:53 -156.686146 0.0275 BFGS: 38 15:47:54 -156.686249 0.0267 BFGS: 39 15:47:55 -156.686324 0.0260 BFGS: 40 15:47:56 -156.686463 0.0248 BFGS: 41 15:47:58 -156.686722 0.0251 BFGS: 42 15:47:58 -156.687175 0.0387 BFGS: 43 15:47:59 -156.687731 0.0422 BFGS: 44 15:48:00 -156.688064 0.0267 BFGS: 45 15:48:00 -156.688079 0.0064 BFGS: 46 15:48:01 -156.688050 0.0005 BFGS: 47 15:48:02 -156.688046 0.0001 BFGS: 48 15:48:04 -156.688046 0.0000 BFGS: 49 15:48:05 -156.688046 0.0000 BFGS: 50 15:48:06 -156.688046 0.0000 BFGS: 51 15:48:06 -156.688046 0.0000 BFGS: 52 15:48:07 -156.688046 0.0000 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