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 20:25:39 -30.790694 0.881006 BFGS: 1 20:25:39 -30.823100 0.835386 BFGS: 2 20:25:39 -30.934308 0.644868 BFGS: 3 20:25:39 -31.015786 0.438850 BFGS: 4 20:25:39 -31.065141 0.216395 BFGS: 5 20:25:39 -31.079916 0.016708 BFGS: 6 20:25:39 -31.080000 0.000569 BFGS: 7 20:25:39 -31.080000 0.000001 BFGS: 8 20:25:39 -31.080000 0.000000 Minimization converged after 8 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.2983969390892416e-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] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.55385543e-67 0.00000000e+00] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01]] cellpar = Cell([[4.1799999939100525, -9.121085175065526e-33, 5.0642886502932094e-33], [-3.061425675994927e-33, 4.1799999939100525, 7.93583214207532e-18], [-5.520064961839919e-33, 7.935832142075333e-18, 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 = [-1.29839694e-11 -1.29839694e-11 -1.29839694e-11 -2.61596529e-28 -4.84998728e-34 -1.45913910e-50] 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