element(s): ['C'] AFLOW prototype label: A_hR2_166_c Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4675532', '5.0459694', '0.83331463'] model name: MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0. 0. 0.33331463]] spacegroup = 166 cell = [[2.4676, 0, 0], [-1.2338, 2.1370042863785, 0], [0, 0, 12.4512]] ========================================= Step Time Energy fmax BFGS: 0 21:59:35 -43.985369 0.385193 BFGS: 1 21:59:35 -43.989322 0.332953 BFGS: 2 21:59:35 -44.000740 0.010287 BFGS: 3 21:59:35 -44.000751 0.002495 BFGS: 4 21:59:36 -44.000752 0.001777 BFGS: 5 21:59:36 -44.000752 0.000002 BFGS: 6 21:59:36 -44.000752 0.000000 BFGS: 7 21:59:36 -44.000752 0.000000 Minimization converged after 7 steps. Maximum force component: 3.1206191465132085e-13 eV/Angstrom Maximum stress component: 1.2805572525567425e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 3.33333333e-01] [0.00000000e+00 1.00000000e+00 6.66666667e-01] [6.66666667e-01 3.33333333e-01 6.66666667e-01] [6.66666667e-01 3.33333333e-01 1.13902416e-15] [3.33333333e-01 6.66666667e-01 1.00000000e+00] [3.33333333e-01 6.66666667e-01 3.33333333e-01]] cellpar = Cell([[2.4513408879363925, 8.093085533413058e-18, -2.0754941406733316e-23], [-1.2256704439681962, 2.1229234822884173, 5.021697769926984e-19], [-1.0485785872778576e-22, 4.4408890716621824e-16, 12.451199801245355]]) forces = [[-1.71890662e-30 1.22465718e-29 3.12061915e-13] [ 1.28918062e-30 -1.18744182e-29 -3.12061915e-13] [-1.28918062e-30 1.18744182e-29 3.12061915e-13] [ 1.61147512e-30 -1.20604950e-29 -3.12061915e-13] [-1.61147512e-30 1.20604950e-29 3.12061915e-13] [ 1.71890662e-30 -1.22465718e-29 -3.12061915e-13]] stress = [ 1.28055725e-15 1.28055725e-15 4.61267506e-28 -4.56728090e-32 1.07844687e-38 -9.22974722e-32] energy per atom = -7.333458714361697 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0