element(s): ['C'] AFLOW prototype label: A_cF16_227_c Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8232'] model name: Tersoff_LAMMPS_PlummerTucker_2019_TiAlC__MO_736419017411_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.125 0.125 0.125]] spacegroup = 227 cell = [[4.8232, 0, 0], [0, 4.8232, 0], [0, 0, 4.8232]] ========================================= Step Time Energy fmax BFGS: 0 16:04:52 -39.285253 3.487278 BFGS: 1 16:04:52 -39.793627 3.316572 BFGS: 2 16:04:52 -40.278560 3.149980 BFGS: 3 16:04:53 -40.738853 2.988018 BFGS: 4 16:04:53 -41.175192 2.830575 BFGS: 5 16:04:54 -41.588246 2.677540 BFGS: 6 16:04:55 -41.978669 2.528808 BFGS: 7 16:04:55 -42.347098 2.384274 BFGS: 8 16:04:56 -42.694156 2.243835 BFGS: 9 16:04:56 -43.020448 2.107393 BFGS: 10 16:04:57 -43.326569 1.974849 BFGS: 11 16:04:57 -43.613093 1.846110 BFGS: 12 16:04:57 -43.880587 1.721081 BFGS: 13 16:04:57 -44.129599 1.599673 BFGS: 14 16:04:57 -44.360665 1.481796 BFGS: 15 16:04:58 -44.574310 1.367364 BFGS: 16 16:04:58 -44.771042 1.256292 BFGS: 17 16:04:58 -44.951361 1.148497 BFGS: 18 16:04:58 -45.115752 1.043900 BFGS: 19 16:04:58 -45.264687 0.942421 BFGS: 20 16:04:59 -45.398630 0.843982 BFGS: 21 16:04:59 -45.518030 0.748509 BFGS: 22 16:04:59 -45.623327 0.655929 BFGS: 23 16:05:00 -45.714950 0.566168 BFGS: 24 16:05:00 -45.793315 0.479158 BFGS: 25 16:05:00 -45.858831 0.394829 BFGS: 26 16:05:00 -45.911894 0.313114 BFGS: 27 16:05:01 -45.952893 0.233950 BFGS: 28 16:05:01 -45.977660 0.083183 BFGS: 29 16:05:01 -45.980625 0.012093 BFGS: 30 16:05:01 -45.980687 0.000182 BFGS: 31 16:05:01 -45.980687 0.000000 BFGS: 32 16:05:01 -45.980687 0.000000 Minimization converged after 32 steps. Maximum force component: 2.158048739678617e-30 eV/Angstrom Maximum stress component: 1.5027101211849447e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.125 0.125 0.125] [0.875 0.375 0.625] [0.375 0.625 0.875] [0.625 0.875 0.375] [0.375 0.875 0.625] [0.875 0.625 0.375] [0.625 0.375 0.875] [0.125 0.625 0.625] [0.875 0.875 0.125] [0.375 0.125 0.375] [0.375 0.375 0.125] [0.875 0.125 0.875] [0.625 0.125 0.625] [0.125 0.875 0.875] [0.125 0.375 0.375] [0.625 0.625 0.125]] cellpar = Cell([[5.252451417936716, 4.93915850755644e-33, 1.251311528946864e-32], [1.7896347310375846e-34, 5.252451417936716, -3.5877711858534324e-17], [-2.1721488587822942e-32, -3.5877711858534275e-17, 5.252451417936716]]) forces = [[ 1.72643899e-31 -9.49541445e-31 -3.45287798e-31] [-1.72643899e-31 1.12218534e-30 1.03586340e-30] [ 1.72643899e-31 -7.07563106e-48 1.03586340e-30] [ 5.17931698e-31 2.58965849e-31 -1.29482924e-30] [-3.45287798e-31 -1.55379509e-30 -1.72643899e-30] [ 6.90575597e-31 1.55379509e-30 -1.46747314e-30] [-3.45287798e-31 -1.72643899e-31 1.03586340e-30] [-3.45287798e-31 -1.29482924e-30 8.84453883e-48] [-3.45287798e-31 -9.49541445e-31 -1.89908289e-30] [-3.45287798e-31 4.31609748e-31 -2.15804874e-30] [-1.72643899e-31 1.72643899e-31 5.17931698e-31] [ 3.45287798e-31 -4.31609748e-31 8.63219496e-32] [ 1.72643899e-31 -7.76897546e-31 8.63219496e-32] [ 1.03586340e-30 -1.72643899e-31 -1.38115119e-30] [ 5.17931698e-31 -1.72643899e-30 4.31609748e-31] [ 1.72643899e-31 -1.55379509e-30 -1.72643899e-31]] stress = [ 1.50271012e-12 1.50271012e-12 1.50271012e-12 3.74321082e-28 3.72318936e-35 -4.46951452e-51] energy per atom = -2.8737929404113394 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0