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: Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_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 16:41:52 -67.797260 3.6654 BFGS: 1 16:41:52 -68.336483 3.5247 BFGS: 2 16:41:52 -68.854803 3.3867 BFGS: 3 16:41:52 -69.352630 3.2514 BFGS: 4 16:41:53 -69.830370 3.1189 BFGS: 5 16:41:53 -70.288418 2.9889 BFGS: 6 16:41:53 -70.727165 2.8615 BFGS: 7 16:41:53 -71.146997 2.7367 BFGS: 8 16:41:53 -71.548289 2.6143 BFGS: 9 16:41:53 -71.931414 2.4944 BFGS: 10 16:41:53 -72.296737 2.3769 BFGS: 11 16:41:53 -72.644617 2.2618 BFGS: 12 16:41:53 -72.975407 2.1491 BFGS: 13 16:41:53 -73.289454 2.0386 BFGS: 14 16:41:53 -73.587099 1.9304 BFGS: 15 16:41:53 -73.868678 1.8244 BFGS: 16 16:41:53 -74.134522 1.7206 BFGS: 17 16:41:53 -74.384953 1.6189 BFGS: 18 16:41:53 -74.620293 1.5193 BFGS: 19 16:41:53 -74.840853 1.4218 BFGS: 20 16:41:53 -75.046942 1.3264 BFGS: 21 16:41:53 -75.238864 1.2329 BFGS: 22 16:41:53 -75.416916 1.1414 BFGS: 23 16:41:53 -75.581392 1.0519 BFGS: 24 16:41:53 -75.732578 0.9642 BFGS: 25 16:41:53 -75.870760 0.8785 BFGS: 26 16:41:53 -75.996214 0.7945 BFGS: 27 16:41:53 -76.109214 0.7124 BFGS: 28 16:41:53 -76.210029 0.6321 BFGS: 29 16:41:53 -76.298924 0.5535 BFGS: 30 16:41:53 -76.376158 0.4766 BFGS: 31 16:41:53 -76.441987 0.4014 BFGS: 32 16:41:53 -76.496661 0.3279 BFGS: 33 16:41:53 -76.540428 0.2560 BFGS: 34 16:41:53 -76.573529 0.1857 BFGS: 35 16:41:53 -76.596203 0.1169 BFGS: 36 16:41:53 -76.608685 0.0497 BFGS: 37 16:41:53 -76.611495 0.0010 BFGS: 38 16:41:53 -76.611496 0.0000 BFGS: 39 16:41:53 -76.611496 0.0000 Minimization converged after 39 steps. Maximum force component: 4.750000813445544e-31 eV/Angstrom Maximum stress component: 1.68307147384146e-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 = [[0.125 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([[5.377197885543134, 2.6110389386899966e-33, -6.144861995443572e-33], [-1.668179190704404e-33, 5.377197885543134, -3.7869704219698447e-19], [5.0395130887855895e-33, -3.786970421969868e-19, 5.377197885543134]]) forces = [[ 5.52325676e-32 -2.09883757e-31 2.51308183e-31] [-2.26453527e-31 -2.16787828e-31 -1.10465135e-31] [-7.73255946e-32 6.62790811e-32 -4.75000081e-31] [-5.52325676e-32 1.10465135e-32 2.20930270e-32] [ 2.15407014e-31 3.31395406e-32 1.98837243e-31] [-1.10465135e-32 -7.73255946e-32 6.62790811e-32] [-4.37718098e-31 7.31831521e-32 -2.70639581e-31] [ 7.73255946e-32 -1.43604676e-31 1.98837243e-31] [ 2.26453527e-31 -7.00170214e-51 9.94186217e-32] [ 1.65697703e-31 2.81686095e-31 -4.75000081e-31] [-2.04360500e-31 -2.22311085e-31 -3.03779122e-32] [-5.52325676e-32 -1.98837243e-31 2.76162838e-32] [ 1.34629384e-31 -1.82267473e-31 2.31976784e-31] [ 7.42190106e-65 1.10465135e-32 8.28488514e-32] [ 2.87209352e-31 -2.54069811e-31 4.52907054e-31] [-2.20930270e-32 -2.09883757e-31 1.54651189e-31]] stress = [-1.68307147e-10 -1.68307147e-10 -1.68307147e-10 7.28423348e-27 -1.77622173e-35 4.63226122e-51] energy per atom = -4.788218476361426 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0