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 09:34:49 -57.980944 5.916133 BFGS: 1 09:34:49 -58.554038 5.547547 BFGS: 2 09:34:49 -59.090866 5.190475 BFGS: 3 09:34:49 -59.592581 4.844571 BFGS: 4 09:34:50 -60.060340 4.509481 BFGS: 5 09:34:50 -60.495356 4.184825 BFGS: 6 09:34:50 -60.899033 3.870128 BFGS: 7 09:34:50 -61.273278 3.564672 BFGS: 8 09:34:50 -61.621156 3.267175 BFGS: 9 09:34:50 -61.948026 2.975211 BFGS: 10 09:34:50 -62.262568 2.684636 BFGS: 11 09:34:50 -62.575266 2.390156 BFGS: 12 09:34:50 -62.892753 2.087962 BFGS: 13 09:34:50 -63.215136 1.777108 BFGS: 14 09:34:50 -63.539755 1.457769 BFGS: 15 09:34:50 -63.862569 1.477252 BFGS: 16 09:34:50 -64.178154 1.571271 BFGS: 17 09:34:50 -64.479769 1.613201 BFGS: 18 09:34:50 -64.759477 1.597008 BFGS: 19 09:34:50 -65.008279 1.516930 BFGS: 20 09:34:50 -65.216196 1.366560 BFGS: 21 09:34:50 -65.372244 1.136209 BFGS: 22 09:34:50 -65.464458 1.283148 BFGS: 23 09:34:50 -65.496234 1.404851 BFGS: 24 09:34:50 -65.578247 1.561030 BFGS: 25 09:34:50 -65.779088 1.725128 BFGS: 26 09:34:50 -65.925693 1.713068 BFGS: 27 09:34:50 -66.070639 1.655418 BFGS: 28 09:34:50 -66.213905 1.576270 BFGS: 29 09:34:50 -66.352750 1.484303 BFGS: 30 09:34:50 -66.484725 1.384018 BFGS: 31 09:34:50 -66.608135 1.277908 BFGS: 32 09:34:50 -66.721923 1.167278 BFGS: 33 09:34:50 -66.825420 1.052749 BFGS: 34 09:34:50 -66.918151 0.934574 BFGS: 35 09:34:50 -66.999729 0.812811 BFGS: 36 09:34:50 -67.069795 0.687426 BFGS: 37 09:34:50 -67.127997 0.558332 BFGS: 38 09:34:50 -67.173975 0.425404 BFGS: 39 09:34:50 -67.207357 0.288472 BFGS: 40 09:34:50 -67.227745 0.147260 BFGS: 41 09:34:50 -67.234695 0.002768 BFGS: 42 09:34:50 -67.234696 0.000285 BFGS: 43 09:34:50 -67.234696 0.000000 BFGS: 44 09:34:50 -67.234696 0.000000 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