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_TiSiC__MO_751442731010_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 16:04:49 -39.285253 3.487278 BFGS: 1 16:04:49 -39.793627 3.316572 BFGS: 2 16:04:50 -40.278560 3.149980 BFGS: 3 16:04:50 -40.738853 2.988018 BFGS: 4 16:04:50 -41.175192 2.830575 BFGS: 5 16:04:50 -41.588246 2.677540 BFGS: 6 16:04:50 -41.978669 2.528808 BFGS: 7 16:04:50 -42.347098 2.384274 BFGS: 8 16:04:50 -42.694156 2.243835 BFGS: 9 16:04:50 -43.020448 2.107393 BFGS: 10 16:04:50 -43.326569 1.974849 BFGS: 11 16:04:51 -43.613093 1.846110 BFGS: 12 16:04:51 -43.880587 1.721081 BFGS: 13 16:04:51 -44.129599 1.599673 BFGS: 14 16:04:52 -44.360665 1.481796 BFGS: 15 16:04:52 -44.574310 1.367364 BFGS: 16 16:04:52 -44.771042 1.256292 BFGS: 17 16:04:52 -44.951361 1.148497 BFGS: 18 16:04:53 -45.115752 1.043900 BFGS: 19 16:04:53 -45.264687 0.942421 BFGS: 20 16:04:53 -45.398630 0.843982 BFGS: 21 16:04:53 -45.518030 0.748509 BFGS: 22 16:04:54 -45.623327 0.655929 BFGS: 23 16:04:54 -45.714950 0.566168 BFGS: 24 16:04:54 -45.793315 0.479158 BFGS: 25 16:04:54 -45.858831 0.394829 BFGS: 26 16:04:54 -45.911894 0.313114 BFGS: 27 16:04:55 -45.952893 0.233950 BFGS: 28 16:04:55 -45.977660 0.083183 BFGS: 29 16:04:55 -45.980625 0.012093 BFGS: 30 16:04:56 -45.980687 0.000182 BFGS: 31 16:04:56 -45.980687 0.000000 BFGS: 32 16:04:56 -45.980687 0.000000 Minimization converged after 32 steps. Maximum force component: 6.9057559669715765e-31 eV/Angstrom Maximum stress component: 1.5039104512955634e-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([[5.252451417936718, -9.205231357530703e-33, 1.3414768900151633e-32], [1.252243699149163e-32, 5.252451417936718, -2.0582592496024297e-17], [-6.383588603449385e-33, -2.0582592496024275e-17, 5.252451417936718]]) forces = [[ 8.63219496e-32 3.38266720e-49 -8.63219496e-32] [-2.58965849e-31 4.31609748e-32 1.72643899e-31] [ 4.31609748e-31 -2.58965849e-31 -1.72643899e-31] [-1.29482924e-31 3.02126824e-31 8.63219496e-32] [ 2.91336580e-31 2.91336580e-31 -2.15804874e-32] [ 4.31609748e-31 4.53190235e-31 -8.63219496e-32] [ 1.07902437e-31 2.15804874e-32 -3.45287798e-31] [ 9.71121933e-32 -2.15804874e-32 -1.18692681e-31] [ 3.45287798e-31 2.58965849e-31 -1.01480016e-48] [ 4.74770723e-31 -8.63219496e-32 8.63219496e-32] [-3.45287798e-31 -2.15804874e-31 3.02126824e-31] [ 3.36940945e-64 8.63219496e-32 -1.07902437e-31] [ 1.72643899e-31 -8.63219496e-32 -4.31609748e-32] [-6.90575597e-31 -1.07902437e-32 -1.18692681e-31] [-6.04253647e-31 3.45287798e-31 6.90575597e-31] [ 4.31609748e-32 -4.31609748e-32 -4.31609748e-32]] stress = [ 1.50391045e-12 1.50391045e-12 1.50391045e-12 -1.29015349e-28 4.65398671e-36 -4.78955525e-54] energy per atom = -2.873792940411337 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0