element(s): ['Si', 'Ti'] AFLOW prototype label: AB_oP8_62_c_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.622', '0.55564784', '0.76753247', '0.045131924', '0.35659117', '0.17451969', '0.87348559'] model name: Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Ti'] representative atom coordinates = [[0.04513192 0.25 0.35659117] [0.17451969 0.25 0.87348559]] spacegroup = 62 cell = [[6.622, 0, 0], [0, 3.6795, 0], [0, 0, 5.0826]] ========================================= Step Time Energy fmax BFGS: 0 16:27:13 -49.663663 1.6729 BFGS: 1 16:27:13 -49.868054 1.2475 BFGS: 2 16:27:13 -50.226268 1.2446 BFGS: 3 16:27:13 -50.497134 1.5310 BFGS: 4 16:27:13 -50.667363 1.5598 BFGS: 5 16:27:13 -50.791683 1.3969 BFGS: 6 16:27:13 -50.895776 1.2193 BFGS: 7 16:27:13 -50.995554 1.2946 BFGS: 8 16:27:13 -51.096105 1.3378 BFGS: 9 16:27:13 -51.193134 1.3586 BFGS: 10 16:27:13 -51.288124 1.3644 BFGS: 11 16:27:13 -51.379423 1.3486 BFGS: 12 16:27:13 -51.467331 1.3104 BFGS: 13 16:27:13 -51.552499 1.2663 BFGS: 14 16:27:13 -51.634559 1.2161 BFGS: 15 16:27:13 -51.713070 1.1598 BFGS: 16 16:27:13 -51.787540 1.0970 BFGS: 17 16:27:13 -51.857446 1.0276 BFGS: 18 16:27:13 -51.922253 0.9512 BFGS: 19 16:27:13 -51.981437 0.8674 BFGS: 20 16:27:13 -52.034519 0.7756 BFGS: 21 16:27:13 -52.081117 0.6751 BFGS: 22 16:27:13 -52.121028 0.5645 BFGS: 23 16:27:13 -52.154371 0.4422 BFGS: 24 16:27:13 -52.181504 0.3002 BFGS: 25 16:27:13 -52.203766 0.2933 BFGS: 26 16:27:13 -52.220270 0.2874 BFGS: 27 16:27:13 -52.235931 0.2597 BFGS: 28 16:27:13 -52.246923 0.2430 BFGS: 29 16:27:13 -52.253663 0.2894 BFGS: 30 16:27:13 -52.258622 0.2782 BFGS: 31 16:27:13 -52.263228 0.2209 BFGS: 32 16:27:13 -52.266960 0.1319 BFGS: 33 16:27:13 -52.268932 0.0759 BFGS: 34 16:27:13 -52.270169 0.0796 BFGS: 35 16:27:13 -52.271321 0.0793 BFGS: 36 16:27:13 -52.272048 0.0619 BFGS: 37 16:27:13 -52.272280 0.0412 BFGS: 38 16:27:13 -52.272347 0.0274 BFGS: 39 16:27:13 -52.272392 0.0139 BFGS: 40 16:27:13 -52.272420 0.0064 BFGS: 41 16:27:13 -52.272427 0.0029 BFGS: 42 16:27:13 -52.272428 0.0011 BFGS: 43 16:27:13 -52.272429 0.0007 BFGS: 44 16:27:13 -52.272429 0.0004 BFGS: 45 16:27:13 -52.272429 0.0003 BFGS: 46 16:27:13 -52.272429 0.0002 BFGS: 47 16:27:13 -52.272429 0.0001 BFGS: 48 16:27:13 -52.272429 0.0000 BFGS: 49 16:27:13 -52.272429 0.0000 BFGS: 50 16:27:13 -52.272429 0.0000 BFGS: 51 16:27:13 -52.272429 0.0000 BFGS: 52 16:27:13 -52.272429 0.0000 Minimization converged after 52 steps. Maximum force component: 1.4835922854811168e-09 eV/Angstrom Maximum stress component: 1.0937406019985408e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.04185491 0.25 0.32884354] [0.45814509 0.75 0.82884354] [0.95814509 0.75 0.67115646] [0.54185491 0.25 0.17115646] [0.18470019 0.25 0.83887719] [0.31529981 0.75 0.33887719] [0.81529981 0.75 0.16112281] [0.68470019 0.25 0.66112281]] cellpar = Cell([[5.744893694394448, 3.017833693070163e-36, 0.0], [-5.65111378244176e-36, 4.210874646327667, 0.0], [0.0, 0.0, 4.951654332256908]]) forces = [[ 1.04238259e-10 -3.32179439e-30 1.16204874e-09] [-1.04238259e-10 -4.98269158e-30 1.16204874e-09] [-1.04238259e-10 3.32179439e-30 -1.16204874e-09] [ 1.04238259e-10 4.98269158e-30 -1.16204874e-09] [ 1.48359229e-09 -1.66089719e-30 4.32439318e-10] [-1.48359229e-09 3.32179439e-30 4.32439318e-10] [-1.48359229e-09 1.66089719e-30 -4.32439318e-10] [ 1.48359229e-09 -3.32179439e-30 -4.32439318e-10]] stress = [-3.61682780e-11 1.09374060e-10 -5.54218386e-12 0.00000000e+00 0.00000000e+00 8.15241224e-33] energy per atom = -6.534053602954069 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0