element(s): ['C'] AFLOW prototype label: A_oC8_65_gh Parameter names: ['a', 'b/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: ['7.8193', '0.34531224', '0.32109012', '0.5860263', '0.68934767'] model name: MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.5860263 0. 0. ] [0.68934767 0. 0.5 ]] spacegroup = 65 cell = [[7.8193, 0, 0], [0, 2.7001, 0], [0, 0, 2.5107]] ========================================= Step Time Energy fmax BFGS: 0 16:42:32 -57.356029 3.8235 BFGS: 1 16:42:32 -57.688405 0.7365 BFGS: 2 16:42:32 -57.704610 0.7305 BFGS: 3 16:42:32 -57.735687 0.6725 BFGS: 4 16:42:32 -57.757502 0.5903 BFGS: 5 16:42:32 -57.781122 0.5194 BFGS: 6 16:42:32 -57.804406 0.5166 BFGS: 7 16:42:32 -57.825861 0.4480 BFGS: 8 16:42:32 -57.843455 0.3280 BFGS: 9 16:42:32 -57.855239 0.2036 BFGS: 10 16:42:32 -57.859810 0.2143 BFGS: 11 16:42:32 -57.861301 0.2009 BFGS: 12 16:42:32 -57.866508 0.1786 BFGS: 13 16:42:32 -57.870734 0.1816 BFGS: 14 16:42:32 -57.874157 0.1142 BFGS: 15 16:42:32 -57.875264 0.0790 BFGS: 16 16:42:32 -57.875549 0.0620 BFGS: 17 16:42:32 -57.875751 0.0473 BFGS: 18 16:42:32 -57.876045 0.0373 BFGS: 19 16:42:32 -57.876215 0.0216 BFGS: 20 16:42:32 -57.876259 0.0049 BFGS: 21 16:42:32 -57.876263 0.0007 BFGS: 22 16:42:32 -57.876263 0.0001 BFGS: 23 16:42:32 -57.876263 0.0000 BFGS: 24 16:42:32 -57.876263 0.0000 BFGS: 25 16:42:32 -57.876263 0.0000 BFGS: 26 16:42:32 -57.876263 0.0000 BFGS: 27 16:42:32 -57.876263 0.0000 Minimization converged after 27 steps. Maximum force component: 5.395369138006672e-09 eV/Angstrom Maximum stress component: 2.2014193576241218e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[5.90954796e-01 0.00000000e+00 0.00000000e+00] [4.09045204e-01 6.91479949e-35 0.00000000e+00] [9.09547955e-02 5.00000000e-01 0.00000000e+00] [9.09045204e-01 5.00000000e-01 0.00000000e+00] [6.89832600e-01 7.93557338e-38 5.00000000e-01] [3.10167400e-01 0.00000000e+00 5.00000000e-01] [1.89832600e-01 5.00000000e-01 5.00000000e-01] [8.10167400e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[7.914501406525321, -1.6091792183244425e-38, 0.0], [9.135880300151713e-37, 2.5427772624138396, 0.0], [0.0, 0.0, 2.525221225207781]]) forces = [[-5.39536914e-09 -3.91776870e-33 0.00000000e+00] [ 5.39536914e-09 7.83553739e-33 0.00000000e+00] [-5.39536914e-09 -1.95888435e-33 0.00000000e+00] [ 5.39536914e-09 -1.09698836e-47 0.00000000e+00] [-3.89313373e-10 7.91553324e-49 0.00000000e+00] [ 3.89313373e-10 -7.91553324e-49 0.00000000e+00] [-3.89313373e-10 -3.13421496e-32 0.00000000e+00] [ 3.89313373e-10 1.56710748e-32 3.11257547e-32]] stress = [ 1.90080925e-10 1.59722803e-10 -2.20141936e-10 0.00000000e+00 0.00000000e+00 -6.23701943e-47] energy per atom = -7.234532869362776 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0