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 14:54:03 49.389133 45.507611 BFGS: 1 14:54:03 42.774496 42.713156 BFGS: 2 14:54:03 36.567706 40.068320 BFGS: 3 14:54:04 30.746911 37.565284 BFGS: 4 14:54:04 25.291402 35.196643 BFGS: 5 14:54:04 20.181549 32.955387 BFGS: 6 14:54:04 15.398749 30.834878 BFGS: 7 14:54:04 10.925364 28.828827 BFGS: 8 14:54:04 6.744676 26.931277 BFGS: 9 14:54:04 2.840838 25.136588 BFGS: 10 14:54:05 -0.801175 23.439412 BFGS: 11 14:54:05 -4.195608 21.834686 BFGS: 12 14:54:05 -7.355963 20.317608 BFGS: 13 14:54:05 -10.295045 18.883630 BFGS: 14 14:54:05 -13.024991 17.528441 BFGS: 15 14:54:05 -15.557312 16.247954 BFGS: 16 14:54:05 -17.902918 15.038294 BFGS: 17 14:54:06 -20.072157 13.895789 BFGS: 18 14:54:06 -22.074839 12.816957 BFGS: 19 14:54:06 -23.920263 11.798495 BFGS: 20 14:54:06 -25.617249 10.837273 BFGS: 21 14:54:06 -27.174158 9.930320 BFGS: 22 14:54:06 -28.598917 9.074820 BFGS: 23 14:54:07 -29.899043 8.268101 BFGS: 24 14:54:07 -31.081660 7.507630 BFGS: 25 14:54:07 -32.153523 6.791002 BFGS: 26 14:54:07 -33.121038 6.115938 BFGS: 27 14:54:07 -33.990275 5.480272 BFGS: 28 14:54:07 -34.766987 4.881954 BFGS: 29 14:54:08 -35.456630 4.319033 BFGS: 30 14:54:08 -36.064374 3.789662 BFGS: 31 14:54:08 -36.595119 3.292088 BFGS: 32 14:54:08 -37.053507 2.824644 BFGS: 33 14:54:08 -37.443939 2.385752 BFGS: 34 14:54:08 -37.770585 1.973911 BFGS: 35 14:54:08 -38.037394 1.587700 BFGS: 36 14:54:09 -38.248109 1.225766 BFGS: 37 14:54:09 -38.406274 0.886828 BFGS: 38 14:54:09 -38.515246 0.569670 BFGS: 39 14:54:09 -38.578206 0.273135 BFGS: 40 14:54:09 -38.598083 0.017301 BFGS: 41 14:54:09 -38.598167 0.000578 BFGS: 42 14:54:09 -38.598167 0.000001 BFGS: 43 14:54:09 -38.598167 0.000000 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