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 15:55:01 -73.634342 3.924596 BFGS: 1 15:55:02 -74.126832 1.420552 BFGS: 2 15:55:02 -74.265853 0.615238 BFGS: 3 15:55:02 -74.307528 0.370001 BFGS: 4 15:55:02 -74.314674 0.356812 BFGS: 5 15:55:02 -74.335644 0.408978 BFGS: 6 15:55:02 -74.364273 0.651890 BFGS: 7 15:55:02 -74.393354 0.737302 BFGS: 8 15:55:02 -74.423351 0.720076 BFGS: 9 15:55:02 -74.452343 0.625695 BFGS: 10 15:55:02 -74.477993 0.470911 BFGS: 11 15:55:02 -74.497611 0.330347 BFGS: 12 15:55:03 -74.511118 0.378986 BFGS: 13 15:55:03 -74.520681 0.443500 BFGS: 14 15:55:03 -74.529438 0.487507 BFGS: 15 15:55:03 -74.539314 0.510793 BFGS: 16 15:55:03 -74.550707 0.517140 BFGS: 17 15:55:03 -74.563436 0.510136 BFGS: 18 15:55:04 -74.576988 0.491780 BFGS: 19 15:55:04 -74.590779 0.463822 BFGS: 20 15:55:04 -74.604267 0.428143 BFGS: 21 15:55:04 -74.616976 0.386560 BFGS: 22 15:55:04 -74.628532 0.340798 BFGS: 23 15:55:04 -74.638665 0.292555 BFGS: 24 15:55:04 -74.647209 0.243783 BFGS: 25 15:55:04 -74.654084 0.205198 BFGS: 26 15:55:04 -74.659296 0.178656 BFGS: 27 15:55:04 -74.662992 0.140189 BFGS: 28 15:55:04 -74.665187 0.142746 BFGS: 29 15:55:04 -74.667660 0.147838 BFGS: 30 15:55:04 -74.670053 0.140711 BFGS: 31 15:55:04 -74.671607 0.124179 BFGS: 32 15:55:04 -74.673352 0.125674 BFGS: 33 15:55:05 -74.676573 0.129786 BFGS: 34 15:55:05 -74.682877 0.221258 BFGS: 35 15:55:05 -74.688796 0.257878 BFGS: 36 15:55:05 -74.694571 0.263659 BFGS: 37 15:55:05 -74.700078 0.249899 BFGS: 38 15:55:05 -74.705112 0.222649 BFGS: 39 15:55:05 -74.709472 0.185687 BFGS: 40 15:55:05 -74.712982 0.141448 BFGS: 41 15:55:05 -74.715494 0.091389 BFGS: 42 15:55:05 -74.716876 0.036022 BFGS: 43 15:55:05 -74.717110 0.019256 BFGS: 44 15:55:05 -74.717123 0.018394 BFGS: 45 15:55:05 -74.717176 0.018893 BFGS: 46 15:55:05 -74.717220 0.020014 BFGS: 47 15:55:05 -74.717403 0.022530 BFGS: 48 15:55:05 -74.717727 0.031868 BFGS: 49 15:55:05 -74.718313 0.039557 BFGS: 50 15:55:05 -74.718889 0.031362 BFGS: 51 15:55:05 -74.719155 0.012466 BFGS: 52 15:55:06 -74.719194 0.002413 BFGS: 53 15:55:06 -74.719196 0.000544 BFGS: 54 15:55:06 -74.719196 0.000213 BFGS: 55 15:55:06 -74.719196 0.000045 BFGS: 56 15:55:06 -74.719196 0.000011 BFGS: 57 15:55:06 -74.719196 0.000007 BFGS: 58 15:55:06 -74.719196 0.000003 BFGS: 59 15:55:06 -74.719196 0.000000 BFGS: 60 15:55:06 -74.719196 0.000000 BFGS: 61 15:55:07 -74.719196 0.000000 BFGS: 62 15:55:07 -74.719196 0.000000 BFGS: 63 15:55:07 -74.719196 0.000000 Minimization converged after 63 steps. Maximum force component: 5.446597192357295e-09 eV/Angstrom Maximum stress component: 2.327033398045142e-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] [5.89620848e-16 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.30697359e-16] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [5.89481072e-16 5.00000000e-01 5.00000000e-01] [2.94579118e-16 8.27414133e-01 2.50000000e-01] [1.00000000e+00 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([[4.519065545724888, 1.1686247491004672e-18, 0.12092263373031455], [1.2633162805597377e-18, 4.4178941116969135, 3.605652348379687e-17], [-5.710800816023085, 5.899704192766699e-17, 8.437495626248133]]) 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] [-2.96977065e-28 -1.03854692e-09 -8.47607260e-27] [ 2.96977065e-28 1.03854692e-09 8.47607260e-27] [ 1.21739656e-09 -5.44659719e-09 -4.88560551e-10] [-1.21739656e-09 -5.44659719e-09 4.88560551e-10] [-1.21739656e-09 5.44659719e-09 4.88560551e-10] [ 1.21739656e-09 5.44659719e-09 -4.88560551e-10]] stress = [-2.32703340e-11 2.28225610e-11 -1.51214048e-11 3.49246135e-30 -1.48874353e-11 8.16616487e-30] energy per atom = -6.22659966234083 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0