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: Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 ==== 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 16:42:53 -57.151660 4.5928 BFGS: 1 16:42:53 -57.474035 2.1245 BFGS: 2 16:42:53 -57.559012 0.3708 BFGS: 3 16:42:53 -57.562127 0.3646 BFGS: 4 16:42:53 -57.569458 0.2655 BFGS: 5 16:42:53 -57.573762 0.1985 BFGS: 6 16:42:53 -57.575738 0.0829 BFGS: 7 16:42:53 -57.575991 0.0468 BFGS: 8 16:42:53 -57.576059 0.0361 BFGS: 9 16:42:53 -57.576143 0.0313 BFGS: 10 16:42:53 -57.576267 0.0391 BFGS: 11 16:42:53 -57.576361 0.0257 BFGS: 12 16:42:53 -57.576398 0.0173 BFGS: 13 16:42:53 -57.576410 0.0157 BFGS: 14 16:42:53 -57.576421 0.0135 BFGS: 15 16:42:53 -57.576441 0.0153 BFGS: 16 16:42:53 -57.576462 0.0130 BFGS: 17 16:42:53 -57.576471 0.0053 BFGS: 18 16:42:53 -57.576473 0.0007 BFGS: 19 16:42:53 -57.576473 0.0001 BFGS: 20 16:42:53 -57.576473 0.0000 BFGS: 21 16:42:53 -57.576473 0.0000 BFGS: 22 16:42:53 -57.576473 0.0000 BFGS: 23 16:42:53 -57.576473 0.0000 BFGS: 24 16:42:53 -57.576473 0.0000 BFGS: 25 16:42:53 -57.576473 0.0000 Minimization converged after 25 steps. Maximum force component: 4.296954946372833e-09 eV/Angstrom Maximum stress component: 6.65319200849997e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[5.90564244e-01 0.00000000e+00 0.00000000e+00] [4.09435756e-01 0.00000000e+00 0.00000000e+00] [9.05642435e-02 5.00000000e-01 0.00000000e+00] [9.09435756e-01 5.00000000e-01 0.00000000e+00] [6.86650433e-01 1.96272042e-36 5.00000000e-01] [3.13349567e-01 0.00000000e+00 5.00000000e-01] [1.86650433e-01 5.00000000e-01 5.00000000e-01] [8.13349567e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[7.854451925055371, 1.3384058820097404e-36, 0.0], [-2.5834554279224605e-36, 2.6908447225899925, 0.0], [0.0, 0.0, 2.4882136707923315]]) forces = [[ 4.29695495e-09 3.31672219e-32 0.00000000e+00] [-4.29695495e-09 1.65836110e-32 0.00000000e+00] [ 4.29695495e-09 -1.65836110e-32 0.00000000e+00] [-4.29695495e-09 -3.31672219e-32 0.00000000e+00] [-1.38391883e-09 1.07793471e-31 0.00000000e+00] [ 1.38391883e-09 6.63344439e-32 0.00000000e+00] [-1.38391883e-09 6.63344439e-32 0.00000000e+00] [ 1.38391883e-09 3.73131247e-32 0.00000000e+00]] stress = [6.65319201e-11 6.53397205e-11 1.60440645e-11 0.00000000e+00 0.00000000e+00 5.65140223e-47] energy per atom = -7.1970590832436 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0