element(s): ['C'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1921', '0.27467064', '0.45133321', '82.971', '0.94271241', '0.87955035', '0.44178398', '0.65364615', '0.78567809', '0.059238811', '0.27133365', '0.58534651'] model name: Tersoff_LAMMPS_Tersoff_1994_SiC__MO_794973922560_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.05728759 0. 0.12044965] [0.55821602 0. 0.34635385] [0.21432191 0. 0.94076119] [0.72866635 0. 0.41465349]] spacegroup = 12 cell = [[9.1921, 0, 0], [0, 2.5248, 0], [0.50768347396664, 0, 4.1175197850479]] ========================================= Step Time Energy fmax BFGS: 0 09:37:15 -113.282211 2.191836 BFGS: 1 09:37:15 -113.431705 1.148699 BFGS: 2 09:37:15 -113.478837 0.217253 BFGS: 3 09:37:15 -113.480909 0.146717 BFGS: 4 09:37:15 -113.482077 0.143281 BFGS: 5 09:37:15 -113.483385 0.130170 BFGS: 6 09:37:15 -113.485973 0.150828 BFGS: 7 09:37:15 -113.488844 0.192557 BFGS: 8 09:37:15 -113.490798 0.088167 BFGS: 9 09:37:15 -113.491370 0.053381 BFGS: 10 09:37:15 -113.491488 0.051562 BFGS: 11 09:37:15 -113.491567 0.047705 BFGS: 12 09:37:15 -113.491754 0.037459 BFGS: 13 09:37:15 -113.491994 0.036312 BFGS: 14 09:37:15 -113.492207 0.027662 BFGS: 15 09:37:15 -113.492285 0.009542 BFGS: 16 09:37:15 -113.492297 0.003103 BFGS: 17 09:37:15 -113.492298 0.001421 BFGS: 18 09:37:15 -113.492298 0.001330 BFGS: 19 09:37:15 -113.492298 0.001227 BFGS: 20 09:37:15 -113.492298 0.001157 BFGS: 21 09:37:15 -113.492299 0.001437 BFGS: 22 09:37:15 -113.492299 0.001158 BFGS: 23 09:37:15 -113.492299 0.000441 BFGS: 24 09:37:15 -113.492299 0.000130 BFGS: 25 09:37:15 -113.492299 0.000129 BFGS: 26 09:37:15 -113.492299 0.000124 BFGS: 27 09:37:15 -113.492299 0.000106 BFGS: 28 09:37:15 -113.492299 0.000075 BFGS: 29 09:37:15 -113.492299 0.000057 BFGS: 30 09:37:15 -113.492299 0.000024 BFGS: 31 09:37:15 -113.492299 0.000004 BFGS: 32 09:37:15 -113.492299 0.000000 BFGS: 33 09:37:15 -113.492299 0.000000 BFGS: 34 09:37:15 -113.492299 0.000000 BFGS: 35 09:37:15 -113.492299 0.000000 Minimization converged after 35 steps. Maximum force component: 3.073166957023864e-09 eV/Angstrom Maximum stress component: 1.75976338977731e-10 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 = [[0.05648661 0. 0.12454301] [0.94351339 0. 0.87545699] [0.55648661 0.5 0.12454301] [0.44351339 0.5 0.87545699] [0.55884442 0. 0.34511232] [0.44115558 0. 0.65488768] [0.05884442 0.5 0.34511232] [0.94115558 0.5 0.65488768] [0.21403055 0. 0.94092678] [0.78596945 0. 0.05907322] [0.71403055 0.5 0.94092678] [0.28596945 0.5 0.05907322] [0.72590937 0. 0.41833975] [0.27409063 0. 0.58166025] [0.22590937 0.5 0.41833975] [0.77409063 0.5 0.58166025]] cellpar = Cell([[9.1598916342171, 1.608513768793669e-21, -0.014529078761794737], [5.587646118724533e-22, 2.534417240047568, -7.754003767818779e-19], [0.49939804495142015, -1.2642736382967593e-18, 4.137914146876449]]) forces = [[ 1.37623385e-11 -4.92020292e-28 1.61095327e-09] [-1.37623385e-11 4.91895336e-28 -1.61095327e-09] [ 1.37623385e-11 -4.92145249e-28 1.61095327e-09] [-1.37623385e-11 4.92020292e-28 -1.61095327e-09] [ 2.36420664e-09 3.64245196e-28 -1.19469567e-09] [-2.36420664e-09 -3.64370152e-28 1.19469567e-09] [ 2.36420664e-09 3.64370152e-28 -1.19469567e-09] [-2.36420664e-09 -3.64245196e-28 1.19469567e-09] [ 2.29307170e-10 4.95808726e-28 -1.62319097e-09] [-2.29307170e-10 -4.95808726e-28 1.62319097e-09] [ 2.29307170e-10 4.95808726e-28 -1.62319097e-09] [-2.29307170e-10 -4.95808726e-28 1.62319097e-09] [-3.07316696e-09 4.39991420e-28 -1.43714104e-09] [ 3.07316696e-09 -4.39991420e-28 1.43714104e-09] [-3.07316696e-09 4.39991420e-28 -1.43714104e-09] [ 3.07316696e-09 -4.39991420e-28 1.43714104e-09]] stress = [ 1.17475446e-11 -1.75976339e-10 -7.08807508e-11 1.37210952e-33 -4.65269353e-12 -5.54448622e-33] energy per atom = -7.093268700960933 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0