element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP12_13_abce_g Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.6809', '1.0008118', '2.0882309', '128.4621', '0.82999829', '0.84805255', '0.27391566', '0.55606765'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0. ] [0. 0.5 0. ] [0. 0.82999829 0.25 ] [0.84805255 0.27391566 0.55606765]] spacegroup = 13 cell = [[4.6809, 0, 0], [0, 4.6847, 0], [-6.0798945259744, 0, 7.6538616131353]] ========================================= Step Time Energy fmax BFGS: 0 14:56:36 -73.634342 3.924596 BFGS: 1 14:56:36 -74.126832 1.420552 BFGS: 2 14:56:36 -74.265853 0.615238 BFGS: 3 14:56:36 -74.307528 0.370001 BFGS: 4 14:56:36 -74.314674 0.356812 BFGS: 5 14:56:36 -74.335644 0.408978 BFGS: 6 14:56:36 -74.364273 0.651890 BFGS: 7 14:56:36 -74.393354 0.737302 BFGS: 8 14:56:36 -74.423351 0.720076 BFGS: 9 14:56:36 -74.452343 0.625695 BFGS: 10 14:56:36 -74.477993 0.470911 BFGS: 11 14:56:36 -74.497611 0.330347 BFGS: 12 14:56:36 -74.511118 0.378986 BFGS: 13 14:56:36 -74.520681 0.443500 BFGS: 14 14:56:36 -74.529438 0.487507 BFGS: 15 14:56:37 -74.539314 0.510793 BFGS: 16 14:56:37 -74.550707 0.517140 BFGS: 17 14:56:37 -74.563436 0.510136 BFGS: 18 14:56:37 -74.576988 0.491780 BFGS: 19 14:56:37 -74.590779 0.463822 BFGS: 20 14:56:37 -74.604267 0.428143 BFGS: 21 14:56:37 -74.616976 0.386560 BFGS: 22 14:56:37 -74.628532 0.340798 BFGS: 23 14:56:37 -74.638665 0.292555 BFGS: 24 14:56:37 -74.647209 0.243783 BFGS: 25 14:56:37 -74.654084 0.205198 BFGS: 26 14:56:37 -74.659296 0.178656 BFGS: 27 14:56:37 -74.662992 0.140189 BFGS: 28 14:56:37 -74.665187 0.142746 BFGS: 29 14:56:37 -74.667660 0.147838 BFGS: 30 14:56:37 -74.670053 0.140711 BFGS: 31 14:56:37 -74.671607 0.124179 BFGS: 32 14:56:37 -74.673352 0.125674 BFGS: 33 14:56:37 -74.676573 0.129786 BFGS: 34 14:56:38 -74.682877 0.221258 BFGS: 35 14:56:38 -74.688796 0.257878 BFGS: 36 14:56:38 -74.694571 0.263659 BFGS: 37 14:56:38 -74.700078 0.249899 BFGS: 38 14:56:38 -74.705112 0.222649 BFGS: 39 14:56:38 -74.709472 0.185687 BFGS: 40 14:56:38 -74.712982 0.141448 BFGS: 41 14:56:38 -74.715494 0.091389 BFGS: 42 14:56:38 -74.716876 0.036022 BFGS: 43 14:56:38 -74.717110 0.019256 BFGS: 44 14:56:38 -74.717123 0.018394 BFGS: 45 14:56:38 -74.717176 0.018893 BFGS: 46 14:56:38 -74.717220 0.020014 BFGS: 47 14:56:38 -74.717403 0.022530 BFGS: 48 14:56:38 -74.717727 0.031868 BFGS: 49 14:56:38 -74.718313 0.039557 BFGS: 50 14:56:38 -74.718889 0.031362 BFGS: 51 14:56:38 -74.719155 0.012466 BFGS: 52 14:56:38 -74.719194 0.002413 BFGS: 53 14:56:38 -74.719196 0.000544 BFGS: 54 14:56:39 -74.719196 0.000213 BFGS: 55 14:56:39 -74.719196 0.000045 BFGS: 56 14:56:39 -74.719196 0.000011 BFGS: 57 14:56:39 -74.719196 0.000007 BFGS: 58 14:56:39 -74.719196 0.000003 BFGS: 59 14:56:39 -74.719196 0.000000 BFGS: 60 14:56:39 -74.719196 0.000000 BFGS: 61 14:56:39 -74.719196 0.000000 BFGS: 62 14:56:39 -74.719196 0.000000 BFGS: 63 14:56:39 -74.719196 0.000000 Minimization converged after 63 steps. Maximum force component: 5.4465521329150066e-09 eV/Angstrom Maximum stress component: 2.3268252110308292e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [9.82701413e-17 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.09693609e-15] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [9.79865999e-17 5.00000000e-01 5.00000000e-01] [4.86658584e-17 8.27414133e-01 2.50000000e-01] [9.82603543e-16 1.72585867e-01 7.50000000e-01] [8.39549457e-01 2.58445687e-01 5.67642849e-01] [1.60450543e-01 2.58445687e-01 9.32357151e-01] [1.60450543e-01 7.41554313e-01 4.32357151e-01] [8.39549457e-01 7.41554313e-01 6.76428486e-02]] cellpar = Cell([[4.519065545724889, 2.9774548561719336e-18, 0.12092263373013902], [2.562684275091131e-18, 4.4178941116969215, 2.2703687297838313e-17], [-5.7108008160227435, 3.3977423886589923e-17, 8.437495626248362]]) 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] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-6.02422841e-28 -1.03853617e-09 -5.33706783e-27] [ 6.02422841e-28 1.03853617e-09 5.33706783e-27] [ 1.21749214e-09 -5.44655213e-09 -4.88629151e-10] [-1.21749214e-09 -5.44655213e-09 4.88629151e-10] [-1.21749214e-09 5.44655213e-09 4.88629151e-10] [ 1.21749214e-09 5.44655213e-09 -4.88629151e-10]] stress = [-2.32682521e-11 2.28252928e-11 -1.51214566e-11 -5.06114778e-27 -1.48880982e-11 1.65648832e-29] energy per atom = -6.226599662340831 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0