element(s): ['C'] AFLOW prototype label: A_hR4_166_2c Parameter names: ['a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.467734', '14.757233', '0.94637264', '0.72030293'] model name: Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0. 0. 0.44637264] [0. 0. 0.22030293]] spacegroup = 166 cell = [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 36.4169]] ========================================= Step Time Energy fmax BFGS: 0 16:01:25 -57.980944 5.9161 BFGS: 1 16:01:25 -58.554038 5.5475 BFGS: 2 16:01:25 -59.090866 5.1905 BFGS: 3 16:01:25 -59.592581 4.8446 BFGS: 4 16:01:25 -60.060340 4.5095 BFGS: 5 16:01:25 -60.495356 4.1848 BFGS: 6 16:01:25 -60.899033 3.8701 BFGS: 7 16:01:25 -61.273278 3.5647 BFGS: 8 16:01:25 -61.621156 3.2672 BFGS: 9 16:01:25 -61.948026 2.9752 BFGS: 10 16:01:25 -62.262568 2.6846 BFGS: 11 16:01:25 -62.575266 2.3902 BFGS: 12 16:01:25 -62.892753 2.0880 BFGS: 13 16:01:25 -63.215136 1.7771 BFGS: 14 16:01:25 -63.539755 1.4578 BFGS: 15 16:01:25 -63.862569 1.4773 BFGS: 16 16:01:25 -64.178154 1.5713 BFGS: 17 16:01:25 -64.479769 1.6132 BFGS: 18 16:01:25 -64.759477 1.5970 BFGS: 19 16:01:25 -65.008279 1.5169 BFGS: 20 16:01:25 -65.216196 1.3666 BFGS: 21 16:01:25 -65.372244 1.1362 BFGS: 22 16:01:25 -65.464458 1.2831 BFGS: 23 16:01:25 -65.496234 1.4049 BFGS: 24 16:01:25 -65.578247 1.5610 BFGS: 25 16:01:25 -65.779088 1.7251 BFGS: 26 16:01:25 -65.925693 1.7131 BFGS: 27 16:01:25 -66.070639 1.6554 BFGS: 28 16:01:25 -66.213905 1.5763 BFGS: 29 16:01:25 -66.352750 1.4843 BFGS: 30 16:01:25 -66.484725 1.3840 BFGS: 31 16:01:25 -66.608135 1.2779 BFGS: 32 16:01:25 -66.721923 1.1673 BFGS: 33 16:01:25 -66.825420 1.0527 BFGS: 34 16:01:25 -66.918151 0.9346 BFGS: 35 16:01:25 -66.999729 0.8128 BFGS: 36 16:01:25 -67.069795 0.6874 BFGS: 37 16:01:25 -67.127997 0.5583 BFGS: 38 16:01:25 -67.173975 0.4254 BFGS: 39 16:01:25 -67.207357 0.2885 BFGS: 40 16:01:25 -67.227745 0.1473 BFGS: 41 16:01:25 -67.234695 0.0028 BFGS: 42 16:01:25 -67.234696 0.0003 BFGS: 43 16:01:25 -67.234696 0.0000 BFGS: 44 16:01:25 -67.234696 0.0000 Minimization converged after 44 steps. Maximum force component: 3.486446686906676e-10 eV/Angstrom Maximum stress component: 6.385004056344518e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[3.02490601e-31 5.75655761e-31 4.53220413e-01] [0.00000000e+00 1.03900403e-16 5.46779587e-01] [6.66666667e-01 3.33333333e-01 7.86553746e-01] [6.66666667e-01 3.33333333e-01 8.80112921e-01] [3.33333333e-01 6.66666667e-01 1.19887079e-01] [3.33333333e-01 6.66666667e-01 2.13446254e-01] [1.14897458e-17 3.10402616e-31 2.27150703e-01] [1.00000000e+00 1.12873679e-30 7.72849297e-01] [6.66666667e-01 3.33333333e-01 5.60484036e-01] [6.66666667e-01 3.33333333e-01 1.06182631e-01] [3.33333333e-01 6.66666667e-01 8.93817369e-01] [3.33333333e-01 6.66666667e-01 4.39515964e-01]] cellpar = Cell([[2.521895835956134, -1.0260909666178894e-17, 1.6932141274324222e-17], [-1.260947917978067, 2.184025859636204, 1.6868421027432893e-17], [2.3117097659503947e-16, 3.913776943283823e-16, 36.77271211111149]]) forces = [[ 2.19241142e-27 3.71029657e-27 3.48644669e-10] [-2.19196933e-27 -3.71067943e-27 -3.48644669e-10] [ 2.19174828e-27 3.71029657e-27 3.48644669e-10] [-2.19241142e-27 -3.71029657e-27 -3.48644669e-10] [ 2.19296404e-27 3.70991370e-27 3.48644669e-10] [-2.19152723e-27 -3.71067943e-27 -3.48644669e-10] [ 2.19185229e-27 3.71124270e-27 3.48643632e-10] [-2.19129967e-27 -3.71066841e-27 -3.48643632e-10] [ 2.19174177e-27 3.71143414e-27 3.48643632e-10] [-2.19096810e-27 -3.71105127e-27 -3.48643632e-10] [ 2.19152072e-27 3.71143414e-27 3.48643632e-10] [-2.19229438e-27 -3.71047697e-27 -3.48643632e-10]] stress = [-6.38500406e-11 -6.38500406e-11 -5.20569081e-12 3.41238608e-27 -4.19244921e-27 5.23729366e-27] energy per atom = -5.602891320579478 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0