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 12:07:06 -49.663663 1.672887 BFGS: 1 12:07:06 -49.868054 1.247493 BFGS: 2 12:07:06 -50.226268 1.244575 BFGS: 3 12:07:06 -50.497134 1.531015 BFGS: 4 12:07:06 -50.667363 1.559790 BFGS: 5 12:07:06 -50.791683 1.396908 BFGS: 6 12:07:06 -50.895776 1.219307 BFGS: 7 12:07:06 -50.995554 1.294608 BFGS: 8 12:07:06 -51.096105 1.337758 BFGS: 9 12:07:06 -51.193134 1.358558 BFGS: 10 12:07:06 -51.288124 1.364383 BFGS: 11 12:07:06 -51.379423 1.348555 BFGS: 12 12:07:06 -51.467331 1.310380 BFGS: 13 12:07:06 -51.552499 1.266278 BFGS: 14 12:07:06 -51.634559 1.216124 BFGS: 15 12:07:06 -51.713070 1.159770 BFGS: 16 12:07:06 -51.787540 1.097019 BFGS: 17 12:07:06 -51.857446 1.027619 BFGS: 18 12:07:06 -51.922253 0.951238 BFGS: 19 12:07:06 -51.981437 0.867441 BFGS: 20 12:07:06 -52.034519 0.775650 BFGS: 21 12:07:06 -52.081117 0.675065 BFGS: 22 12:07:06 -52.121028 0.564529 BFGS: 23 12:07:06 -52.154371 0.442233 BFGS: 24 12:07:06 -52.181504 0.300174 BFGS: 25 12:07:06 -52.203766 0.293283 BFGS: 26 12:07:06 -52.220270 0.287436 BFGS: 27 12:07:06 -52.235931 0.259735 BFGS: 28 12:07:06 -52.246923 0.242956 BFGS: 29 12:07:06 -52.253663 0.289436 BFGS: 30 12:07:06 -52.258622 0.278220 BFGS: 31 12:07:06 -52.263228 0.220905 BFGS: 32 12:07:06 -52.266960 0.131941 BFGS: 33 12:07:06 -52.268932 0.075891 BFGS: 34 12:07:06 -52.270169 0.079581 BFGS: 35 12:07:06 -52.271321 0.079331 BFGS: 36 12:07:06 -52.272048 0.061910 BFGS: 37 12:07:06 -52.272280 0.041245 BFGS: 38 12:07:06 -52.272347 0.027397 BFGS: 39 12:07:06 -52.272392 0.013890 BFGS: 40 12:07:06 -52.272420 0.006371 BFGS: 41 12:07:06 -52.272427 0.002887 BFGS: 42 12:07:06 -52.272428 0.001069 BFGS: 43 12:07:06 -52.272429 0.000705 BFGS: 44 12:07:06 -52.272429 0.000444 BFGS: 45 12:07:06 -52.272429 0.000326 BFGS: 46 12:07:06 -52.272429 0.000212 BFGS: 47 12:07:06 -52.272429 0.000085 BFGS: 48 12:07:06 -52.272429 0.000022 BFGS: 49 12:07:06 -52.272429 0.000003 BFGS: 50 12:07:06 -52.272429 0.000000 BFGS: 51 12:07:06 -52.272429 0.000000 BFGS: 52 12:07:06 -52.272429 0.000000 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