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 15:51:43 -57.356029 3.823489 BFGS: 1 15:51:43 -57.688405 0.736498 BFGS: 2 15:51:43 -57.704610 0.730495 BFGS: 3 15:51:43 -57.735687 0.672533 BFGS: 4 15:51:43 -57.757502 0.590274 BFGS: 5 15:51:43 -57.781122 0.519379 BFGS: 6 15:51:43 -57.804406 0.516606 BFGS: 7 15:51:43 -57.825861 0.447995 BFGS: 8 15:51:43 -57.843455 0.328047 BFGS: 9 15:51:43 -57.855239 0.203565 BFGS: 10 15:51:43 -57.859810 0.214326 BFGS: 11 15:51:43 -57.861301 0.200898 BFGS: 12 15:51:43 -57.866508 0.178588 BFGS: 13 15:51:43 -57.870734 0.181637 BFGS: 14 15:51:43 -57.874157 0.114178 BFGS: 15 15:51:43 -57.875264 0.078973 BFGS: 16 15:51:43 -57.875549 0.061986 BFGS: 17 15:51:43 -57.875751 0.047338 BFGS: 18 15:51:44 -57.876045 0.037290 BFGS: 19 15:51:44 -57.876215 0.021600 BFGS: 20 15:51:44 -57.876259 0.004912 BFGS: 21 15:51:44 -57.876263 0.000724 BFGS: 22 15:51:44 -57.876263 0.000051 BFGS: 23 15:51:44 -57.876263 0.000010 BFGS: 24 15:51:44 -57.876263 0.000003 BFGS: 25 15:51:44 -57.876263 0.000000 BFGS: 26 15:51:44 -57.876263 0.000000 BFGS: 27 15:51:44 -57.876263 0.000000 Minimization converged after 27 steps. Maximum force component: 5.395345970557811e-09 eV/Angstrom Maximum stress component: 2.201432572944599e-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 4.76336011e-36] [4.09045204e-01 0.00000000e+00 0.00000000e+00] [9.09547955e-02 5.00000000e-01 2.42116173e-36] [9.09045204e-01 5.00000000e-01 0.00000000e+00] [6.89832600e-01 1.88079096e-36 5.00000000e-01] [3.10167400e-01 4.74899718e-36 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, -2.378579358841197e-36, 0.0], [1.115992023178502e-36, 2.5427772624138396, 0.0], [0.0, 0.0, 2.5252212252077806]]) forces = [[-5.39534597e-09 3.13421496e-32 0.00000000e+00] [ 5.39534597e-09 -4.70132244e-32 1.24503019e-31] [-5.39534597e-09 7.83553739e-33 -6.22515094e-32] [ 5.39534597e-09 -6.26842992e-32 1.24503019e-31] [-3.89297317e-10 1.16997207e-46 0.00000000e+00] [ 3.89297317e-10 -8.61909113e-32 0.00000000e+00] [-3.89297317e-10 1.16997207e-46 0.00000000e+00] [ 3.89297317e-10 -7.83553739e-32 0.00000000e+00]] stress = [ 1.90080011e-10 1.59723437e-10 -2.20143257e-10 0.00000000e+00 0.00000000e+00 -7.61877832e-47] energy per atom = -7.234532869362778 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0