element(s): ['C'] AFLOW prototype label: A_cI8_214_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.1243'] model name: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.125 0.125 0.125]] spacegroup = 214 cell = [[4.1243, 0, 0], [0, 4.1243, 0], [0, 0, 4.1243]] ========================================= Step Time Energy fmax BFGS: 0 18:21:21 49.389133 45.5076 BFGS: 1 18:21:21 42.774496 42.7132 BFGS: 2 18:21:21 36.567706 40.0683 BFGS: 3 18:21:21 30.746911 37.5653 BFGS: 4 18:21:21 25.291402 35.1966 BFGS: 5 18:21:21 20.181549 32.9554 BFGS: 6 18:21:21 15.398749 30.8349 BFGS: 7 18:21:21 10.925364 28.8288 BFGS: 8 18:21:21 6.744676 26.9313 BFGS: 9 18:21:21 2.840838 25.1366 BFGS: 10 18:21:21 -0.801175 23.4394 BFGS: 11 18:21:21 -4.195608 21.8347 BFGS: 12 18:21:21 -7.355963 20.3176 BFGS: 13 18:21:21 -10.295045 18.8836 BFGS: 14 18:21:21 -13.024991 17.5284 BFGS: 15 18:21:21 -15.557312 16.2480 BFGS: 16 18:21:21 -17.902918 15.0383 BFGS: 17 18:21:21 -20.072157 13.8958 BFGS: 18 18:21:22 -22.074839 12.8170 BFGS: 19 18:21:22 -23.920263 11.7985 BFGS: 20 18:21:22 -25.617249 10.8373 BFGS: 21 18:21:22 -27.174158 9.9303 BFGS: 22 18:21:22 -28.598917 9.0748 BFGS: 23 18:21:22 -29.899043 8.2681 BFGS: 24 18:21:22 -31.081660 7.5076 BFGS: 25 18:21:22 -32.153523 6.7910 BFGS: 26 18:21:22 -33.121038 6.1159 BFGS: 27 18:21:22 -33.990275 5.4803 BFGS: 28 18:21:22 -34.766987 4.8820 BFGS: 29 18:21:22 -35.456630 4.3190 BFGS: 30 18:21:22 -36.064374 3.7897 BFGS: 31 18:21:22 -36.595119 3.2921 BFGS: 32 18:21:22 -37.053507 2.8246 BFGS: 33 18:21:22 -37.443939 2.3858 BFGS: 34 18:21:22 -37.770585 1.9739 BFGS: 35 18:21:22 -38.037394 1.5877 BFGS: 36 18:21:22 -38.248109 1.2258 BFGS: 37 18:21:22 -38.406274 0.8868 BFGS: 38 18:21:22 -38.515246 0.5697 BFGS: 39 18:21:22 -38.578206 0.2731 BFGS: 40 18:21:22 -38.598083 0.0173 BFGS: 41 18:21:22 -38.598167 0.0006 BFGS: 42 18:21:22 -38.598167 0.0000 BFGS: 43 18:21:22 -38.598167 0.0000 Minimization converged after 43 steps. Maximum force component: 6.7776327217915555e-31 eV/Angstrom Maximum stress component: 6.978130472240011e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.125 0.125 0.125] [0.375 0.875 0.625] [0.875 0.625 0.375] [0.625 0.375 0.875] [0.875 0.375 0.125] [0.625 0.625 0.625] [0.375 0.125 0.875] [0.125 0.875 0.375]] cellpar = Cell([[5.1550021127433325, 1.6434013576290707e-32, -9.234157373806337e-33], [-1.7251553616512802e-33, 5.1550021127433325, -3.2785880541804906e-17], [9.31892451247695e-33, -3.278588054180489e-17, 5.1550021127433325]]) forces = [[ 5.08322454e-31 1.62051885e-63 -9.10558218e-64] [-5.08322454e-31 -3.17701534e-32 -5.08322454e-31] [-4.44782147e-31 -5.08322454e-31 -4.23602045e-31] [-4.23602045e-31 -3.38881636e-31 2.15529162e-48] [ 6.77763272e-31 4.23602045e-31 -1.69440818e-31] [-5.08322454e-31 1.69440818e-31 8.47204090e-32] [-2.22391074e-31 -2.11801023e-31 5.50682659e-31] [-4.23602045e-31 -3.38881636e-31 3.38881636e-31]] stress = [-6.97813047e-12 -6.97813047e-12 -6.97813047e-12 -7.89764606e-30 -6.95751295e-34 3.67798292e-51] energy per atom = -4.824770869359895 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0