element(s): ['C', 'Fe'] AFLOW prototype label: AB4_tI10_87_a_h Parameter names: ['a', 'c/a', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.7467', '0.42063527', '0.92282991', '0.71989371'] model name: Sim_LAMMPS_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0.92282991 0.71989371 0. ]] spacegroup = 87 cell = [[6.7467, 0, 0], [0, 6.7467, 0], [0, 0, 2.8379]] ========================================= Step Time Energy fmax BFGS: 0 09:23:23 -42.651278 1.4141 BFGS: 1 09:23:24 -42.738736 1.3399 BFGS: 2 09:23:24 -42.929509 1.1881 BFGS: 3 09:23:24 -43.088415 1.1295 BFGS: 4 09:23:24 -43.220956 1.0643 BFGS: 5 09:23:24 -43.329321 0.9945 BFGS: 6 09:23:24 -43.421015 0.9196 BFGS: 7 09:23:24 -43.500807 0.8392 BFGS: 8 09:23:24 -43.570986 0.7528 BFGS: 9 09:23:24 -43.632047 0.6603 BFGS: 10 09:23:24 -43.683371 0.5616 BFGS: 11 09:23:24 -43.723843 0.4572 BFGS: 12 09:23:24 -43.752500 0.3489 BFGS: 13 09:23:24 -43.769501 0.2913 BFGS: 14 09:23:24 -43.778115 0.2405 BFGS: 15 09:23:24 -43.792981 0.2379 BFGS: 16 09:23:24 -43.801489 0.2520 BFGS: 17 09:23:24 -43.813789 0.2559 BFGS: 18 09:23:24 -43.825790 0.2272 BFGS: 19 09:23:24 -43.834449 0.1745 BFGS: 20 09:23:24 -43.840023 0.1531 BFGS: 21 09:23:24 -43.846482 0.1713 BFGS: 22 09:23:24 -43.855479 0.1967 BFGS: 23 09:23:24 -43.865283 0.1675 BFGS: 24 09:23:24 -43.872818 0.0725 BFGS: 25 09:23:24 -43.874174 0.0182 BFGS: 26 09:23:24 -43.874334 0.0025 BFGS: 27 09:23:24 -43.874339 0.0003 BFGS: 28 09:23:24 -43.874339 0.0000 BFGS: 29 09:23:24 -43.874339 0.0000 BFGS: 30 09:23:24 -43.874339 0.0000 BFGS: 31 09:23:24 -43.874339 0.0000 BFGS: 32 09:23:24 -43.874339 0.0000 Minimization converged after 32 steps. Maximum force component: 4.23294056143414e-09 eV/Angstrom Maximum stress component: 1.2631473328421622e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [9.21717989e-01 7.19992925e-01 6.02396581e-34] [7.82820111e-02 2.80007075e-01 0.00000000e+00] [2.80007075e-01 9.21717989e-01 0.00000000e+00] [7.19992925e-01 7.82820111e-02 2.25898718e-34] [4.21717989e-01 2.19992925e-01 5.00000000e-01] [5.78282011e-01 7.80007075e-01 5.00000000e-01] [7.80007075e-01 4.21717989e-01 5.00000000e-01] [2.19992925e-01 5.78282011e-01 5.00000000e-01]] cellpar = Cell([[6.527677193271746, -4.676262481656824e-18, -7.357119794204227e-32], [4.676262481656823e-18, 6.527677193271747, -1.450580292101556e-17], [4.3248019322619255e-32, -6.80401951423653e-18, 2.557690405805239]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.08728939e-09 -4.23294056e-09 9.40645541e-27] [ 1.08728939e-09 4.23294056e-09 -9.40643965e-27] [ 4.23294056e-09 -1.08728939e-09 2.41618017e-27] [-4.23294056e-09 1.08728939e-09 -2.41615850e-27] [-1.08728939e-09 -4.23294056e-09 9.40645541e-27] [ 1.08728939e-09 4.23294056e-09 -9.40644753e-27] [ 4.23294056e-09 -1.08728939e-09 2.41617426e-27] [-4.23294056e-09 1.08728939e-09 -2.41614668e-27]] stress = [-1.26314733e-10 -1.26314733e-10 1.99607725e-12 2.34433047e-26 2.14104084e-42 -9.25663414e-33] energy per atom = -4.387433908055388 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0