element(s): ['C', 'H'] AFLOW prototype label: AB_cI16_199_a_a Parameter names: ['a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.3206', '0.088952473', '0.44338402'] model name: MEAM_LAMMPS_NouranianTschoppGwaltney_2014_CH__MO_354152387712_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H'] representative atom coordinates = [[0.08895247 0.08895247 0.08895247] [0.44338402 0.44338402 0.44338402]] spacegroup = 199 cell = [[4.3206, 0, 0], [0, 4.3206, 0], [0, 0, 4.3206]] ========================================= Step Time Energy fmax BFGS: 0 14:39:32 -71.768210 1.2175 BFGS: 1 14:39:32 -71.883182 1.1647 BFGS: 2 14:39:32 -72.075092 1.0792 BFGS: 3 14:39:32 -72.209621 1.0150 BFGS: 4 14:39:32 -72.329206 0.9542 BFGS: 5 14:39:32 -72.444895 0.8936 BFGS: 6 14:39:32 -72.559633 0.9459 BFGS: 7 14:39:32 -72.673820 0.9836 BFGS: 8 14:39:32 -72.786871 0.9939 BFGS: 9 14:39:32 -72.897698 0.9808 BFGS: 10 14:39:32 -73.004884 0.9466 BFGS: 11 14:39:32 -73.106795 0.8932 BFGS: 12 14:39:32 -73.201733 0.8223 BFGS: 13 14:39:32 -73.288132 0.7366 BFGS: 14 14:39:32 -73.364775 0.6398 BFGS: 15 14:39:32 -73.430943 0.5362 BFGS: 16 14:39:32 -73.486426 0.4308 BFGS: 17 14:39:32 -73.531406 0.3279 BFGS: 18 14:39:32 -73.566278 0.2313 BFGS: 19 14:39:32 -73.591497 0.1433 BFGS: 20 14:39:32 -73.607492 0.0745 BFGS: 21 14:39:32 -73.614637 0.0292 BFGS: 22 14:39:32 -73.615126 0.0083 BFGS: 23 14:39:32 -73.615134 0.0043 BFGS: 24 14:39:32 -73.615135 0.0009 BFGS: 25 14:39:32 -73.615135 0.0007 BFGS: 26 14:39:32 -73.615136 0.0002 BFGS: 27 14:39:32 -73.615136 0.0000 BFGS: 28 14:39:32 -73.615136 0.0000 BFGS: 29 14:39:32 -73.615136 0.0000 BFGS: 30 14:39:32 -73.615136 0.0000 Minimization converged after 30 steps. Maximum force component: 1.2680127505560923e-09 eV/Angstrom Maximum stress component: 6.026341475139727e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'] basis = [[0.09256107 0.09256107 0.09256107] [0.40743893 0.90743893 0.59256107] [0.90743893 0.59256107 0.40743893] [0.59256107 0.40743893 0.90743893] [0.59256107 0.59256107 0.59256107] [0.90743893 0.40743893 0.09256107] [0.40743893 0.09256107 0.90743893] [0.09256107 0.90743893 0.40743893] [0.45662531 0.45662531 0.45662531] [0.04337469 0.54337469 0.95662531] [0.54337469 0.95662531 0.04337469] [0.95662531 0.04337469 0.54337469] [0.95662531 0.95662531 0.95662531] [0.54337469 0.04337469 0.45662531] [0.04337469 0.45662531 0.54337469] [0.45662531 0.54337469 0.04337469]] cellpar = Cell([4.599877786402996, 4.5998777864029945, 4.599877786402996]) forces = [[ 6.61122171e-10 6.61122171e-10 6.61122171e-10] [-6.61122171e-10 -6.61122171e-10 6.61122171e-10] [-6.61122171e-10 6.61122171e-10 -6.61122171e-10] [ 6.61122171e-10 -6.61122171e-10 -6.61122171e-10] [ 6.61122171e-10 6.61122171e-10 6.61122171e-10] [-6.61122171e-10 -6.61122171e-10 6.61122171e-10] [-6.61122171e-10 6.61122171e-10 -6.61122171e-10] [ 6.61122171e-10 -6.61122171e-10 -6.61122171e-10] [-1.26801275e-09 -1.26801275e-09 -1.26801275e-09] [ 1.26801275e-09 1.26801275e-09 -1.26801275e-09] [ 1.26801275e-09 -1.26801275e-09 1.26801275e-09] [-1.26801275e-09 1.26801275e-09 1.26801275e-09] [-1.26801275e-09 -1.26801275e-09 -1.26801275e-09] [ 1.26801275e-09 1.26801275e-09 -1.26801275e-09] [ 1.26801275e-09 -1.26801275e-09 1.26801275e-09] [-1.26801275e-09 1.26801275e-09 1.26801275e-09]] stress = [-6.02634148e-11 -6.02634148e-11 -6.02634148e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -4.6009459747988535 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0