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_1989_SiC__MO_171585019474_004 ==== 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 15:25:09 -110.859286 2.911014 BFGS: 1 15:25:09 -111.014455 2.809878 BFGS: 2 15:25:09 -111.160237 0.497631 BFGS: 3 15:25:09 -111.167827 0.476496 BFGS: 4 15:25:09 -111.184783 0.413576 BFGS: 5 15:25:09 -111.212268 0.400067 BFGS: 6 15:25:09 -111.234285 0.391368 BFGS: 7 15:25:09 -111.249592 0.252394 BFGS: 8 15:25:10 -111.254387 0.081515 BFGS: 9 15:25:10 -111.254862 0.080711 BFGS: 10 15:25:10 -111.255515 0.070475 BFGS: 11 15:25:10 -111.256286 0.104589 BFGS: 12 15:25:10 -111.257869 0.139472 BFGS: 13 15:25:10 -111.259259 0.108652 BFGS: 14 15:25:10 -111.259873 0.037766 BFGS: 15 15:25:10 -111.259962 0.016711 BFGS: 16 15:25:10 -111.259971 0.014853 BFGS: 17 15:25:10 -111.259980 0.012808 BFGS: 18 15:25:10 -111.260001 0.008293 BFGS: 19 15:25:10 -111.260023 0.007981 BFGS: 20 15:25:10 -111.260037 0.003950 BFGS: 21 15:25:10 -111.260040 0.000755 BFGS: 22 15:25:10 -111.260040 0.000343 BFGS: 23 15:25:10 -111.260040 0.000273 BFGS: 24 15:25:10 -111.260040 0.000246 BFGS: 25 15:25:10 -111.260040 0.000193 BFGS: 26 15:25:10 -111.260040 0.000161 BFGS: 27 15:25:10 -111.260040 0.000070 BFGS: 28 15:25:10 -111.260040 0.000015 BFGS: 29 15:25:10 -111.260040 0.000003 BFGS: 30 15:25:10 -111.260040 0.000000 BFGS: 31 15:25:10 -111.260040 0.000000 BFGS: 32 15:25:10 -111.260040 0.000000 BFGS: 33 15:25:10 -111.260040 0.000000 BFGS: 34 15:25:10 -111.260040 0.000000 Minimization converged after 34 steps. Maximum force component: 4.329506225753121e-09 eV/Angstrom Maximum stress component: 4.799303778525137e-11 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 = [[0.05551717 0. 0.11654961] [0.94448283 0. 0.88345039] [0.55551717 0.5 0.11654961] [0.44448283 0.5 0.88345039] [0.55697374 0. 0.34701573] [0.44302626 0. 0.65298427] [0.05697374 0.5 0.34701573] [0.94302626 0.5 0.65298427] [0.21564979 0. 0.9446251 ] [0.78435021 0. 0.0553749 ] [0.71564979 0.5 0.9446251 ] [0.28435021 0.5 0.0553749 ] [0.7291551 0. 0.42056344] [0.2708449 0. 0.57943656] [0.2291551 0.5 0.42056344] [0.7708449 0.5 0.57943656]] cellpar = Cell([[9.226450972674025, 1.0000344940741212e-20, 0.10200071368327183], [3.3225706241267143e-21, 2.554594015664338, 5.646066221378685e-19], [0.5552466639493129, 9.188476202360734e-19, 4.140092888106171]]) forces = [[-1.18505206e-12 5.62112746e-28 2.53119858e-09] [ 1.18505206e-12 -5.62175721e-28 -2.53119858e-09] [-1.18505206e-12 5.62112746e-28 2.53119858e-09] [ 1.18505206e-12 -5.62175721e-28 -2.53119858e-09] [-3.12876920e-09 -1.32487260e-28 -6.15923201e-10] [ 3.12876920e-09 1.32518748e-28 6.15923201e-10] [-3.12876920e-09 -1.32503004e-28 -6.15923201e-10] [ 3.12876920e-09 1.32518748e-28 6.15923201e-10] [-3.51031412e-09 9.66497569e-28 4.32950623e-09] [ 3.51031412e-09 -9.66466081e-28 -4.32950623e-09] [-3.51031412e-09 9.66497569e-28 4.32950623e-09] [ 3.51031412e-09 -9.66466081e-28 -4.32950623e-09] [-3.98286598e-10 -1.56549067e-28 -7.07245595e-10] [ 3.98286598e-10 1.56549067e-28 7.07245595e-10] [-3.98286598e-10 -1.56549067e-28 -7.07245595e-10] [ 3.98286598e-10 1.56454604e-28 7.07245595e-10]] stress = [-3.47968687e-11 4.79930378e-11 -3.26282310e-11 6.26367320e-32 -4.76063684e-11 5.15548979e-32] energy per atom = -6.953752487253675 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0