element(s): ['C', 'Si'] AFLOW prototype label: AB_cF8_225_a_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.058'] model name: MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 225 cell = [[4.058, 0, 0], [0, 4.058, 0], [0, 0, 4.058]] ========================================= Step Time Energy fmax BFGS: 0 19:15:41 -40.966108 4.939193 BFGS: 1 19:15:41 -41.658876 4.303737 BFGS: 2 19:15:41 -42.259005 3.703784 BFGS: 3 19:15:41 -42.771723 3.138054 BFGS: 4 19:15:41 -43.202068 2.605260 BFGS: 5 19:15:41 -43.554883 2.104113 BFGS: 6 19:15:41 -43.834820 1.633331 BFGS: 7 19:15:41 -44.046337 1.191643 BFGS: 8 19:15:41 -44.193705 0.777794 BFGS: 9 19:15:41 -44.281006 0.390550 BFGS: 10 19:15:41 -44.312139 0.028700 BFGS: 11 19:15:41 -44.312316 0.001052 BFGS: 12 19:15:41 -44.312316 0.000003 BFGS: 13 19:15:41 -44.312316 0.000000 Minimization converged after 13 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.321538085021529e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [6.34467524e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [6.34467524e-49 0.00000000e+00 5.00000000e-01]] cellpar = Cell([[4.313713406159977, 2.481256391212581e-32, -2.218922686678844e-33], [-1.0724502707128967e-32, 4.313713406159977, -3.7563492963442205e-17], [1.3000673304301228e-32, -3.756349296344221e-17, 4.313713406159977]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-3.32153809e-11 -3.32153809e-11 -3.32153809e-11 2.11278542e-27 -1.08674389e-34 5.65085966e-51] energy per atom = -5.539039544331143 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0