element(s): ['Fe', 'N'] AFLOW prototype label: AB_cF8_225_a_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2915'] model name: MEAM_LAMMPS_LeeLeeKim_2006_FeN__MO_432861766738_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'N'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 225 cell = [[4.2915, 0, 0], [0, 4.2915, 0], [0, 0, 4.2915]] ========================================= Step Time Energy fmax BFGS: 0 14:29:50 -30.790694 0.8810 BFGS: 1 14:29:50 -30.823100 0.8354 BFGS: 2 14:29:50 -30.934308 0.6449 BFGS: 3 14:29:51 -31.015786 0.4388 BFGS: 4 14:29:51 -31.065141 0.2164 BFGS: 5 14:29:51 -31.079916 0.0167 BFGS: 6 14:29:51 -31.080000 0.0006 BFGS: 7 14:29:51 -31.080000 0.0000 BFGS: 8 14:29:51 -31.080000 0.0000 Minimization converged after 8 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.2983965843917033e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'N', 'N', 'N', 'N'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [8.18454266e-50 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.84299516e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.84299516e-34] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.63690853e-49 0.00000000e+00] [4.09227133e-50 5.00000000e-01 1.84299516e-34] [0.00000000e+00 1.84299516e-34 5.00000000e-01]] cellpar = Cell([[4.1799999939100525, -1.0541403097900134e-33, 1.03854330295819e-32], [6.778981552557676e-34, 4.1799999939100525, -1.1045216632346247e-17], [1.1282416915702895e-32, -1.1045216632346255e-17, 4.1799999939100525]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-1.29839658e-11 -1.29839658e-11 -1.29839658e-11 -1.68646846e-28 4.70301797e-34 1.09694438e-49] energy per atom = -3.885000000069791 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0