element(s): ['Fe', 'N'] AFLOW prototype label: A8B_tI18_139_deh_a Parameter names: ['a', 'c/a', 'z3', 'x4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.0358', '1.0631565', '0.69537202', '0.76161587'] model name: MEAM_LAMMPS_LeeLeeKim_2006_FeN__MO_432861766738_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'N'] representative atom coordinates = [[0. 0.5 0.25 ] [0. 0. 0.69537202] [0.76161587 0.76161587 0. ] [0. 0. 0. ]] spacegroup = 139 cell = [[6.0358, 0, 0], [0, 6.0358, 0], [0, 0, 6.417]] ========================================= Step Time Energy fmax BFGS: 0 17:08:54 -76.178565 1.5372 BFGS: 1 17:08:54 -76.479162 1.4542 BFGS: 2 17:08:54 -76.967622 1.3394 BFGS: 3 17:08:54 -77.241350 1.2009 BFGS: 4 17:08:54 -77.377929 1.0594 BFGS: 5 17:08:54 -77.468763 0.9356 BFGS: 6 17:08:54 -77.562926 0.9040 BFGS: 7 17:08:54 -77.666121 0.9321 BFGS: 8 17:08:54 -77.775039 0.8999 BFGS: 9 17:08:54 -77.885510 0.8284 BFGS: 10 17:08:54 -77.993645 0.7312 BFGS: 11 17:08:54 -78.096138 0.6173 BFGS: 12 17:08:54 -78.190315 0.5849 BFGS: 13 17:08:54 -78.274051 0.5424 BFGS: 14 17:08:54 -78.345638 0.4848 BFGS: 15 17:08:54 -78.403668 0.4116 BFGS: 16 17:08:54 -78.446997 0.3210 BFGS: 17 17:08:54 -78.474852 0.2087 BFGS: 18 17:08:54 -78.487085 0.2390 BFGS: 19 17:08:54 -78.493060 0.2095 BFGS: 20 17:08:54 -78.502114 0.1769 BFGS: 21 17:08:54 -78.503685 0.1708 BFGS: 22 17:08:54 -78.504837 0.1633 BFGS: 23 17:08:54 -78.507153 0.1526 BFGS: 24 17:08:54 -78.512636 0.1724 BFGS: 25 17:08:54 -78.519132 0.2186 BFGS: 26 17:08:54 -78.526431 0.2418 BFGS: 27 17:08:54 -78.534181 0.2491 BFGS: 28 17:08:54 -78.542015 0.2449 BFGS: 29 17:08:54 -78.549603 0.2320 BFGS: 30 17:08:54 -78.556675 0.2129 BFGS: 31 17:08:54 -78.563031 0.1894 BFGS: 32 17:08:54 -78.568538 0.1629 BFGS: 33 17:08:54 -78.573125 0.1345 BFGS: 34 17:08:54 -78.576763 0.1051 BFGS: 35 17:08:54 -78.579461 0.0754 BFGS: 36 17:08:54 -78.581252 0.0460 BFGS: 37 17:08:54 -78.582190 0.0174 BFGS: 38 17:08:54 -78.582383 0.0019 BFGS: 39 17:08:54 -78.582385 0.0017 BFGS: 40 17:08:54 -78.582387 0.0008 BFGS: 41 17:08:54 -78.582387 0.0003 BFGS: 42 17:08:54 -78.582387 0.0001 BFGS: 43 17:08:54 -78.582387 0.0000 BFGS: 44 17:08:54 -78.582387 0.0000 BFGS: 45 17:08:54 -78.582387 0.0000 BFGS: 46 17:08:54 -78.582387 0.0000 BFGS: 47 17:08:55 -78.582387 0.0000 Minimization converged after 47 steps. Maximum force component: 1.0858633089916315e-10 eV/Angstrom Maximum stress component: 3.201607497804329e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'N', 'N'] basis = [[8.06894117e-34 5.00000000e-01 2.50000000e-01] [5.00000000e-01 1.00000000e+00 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [5.00000000e-01 1.00000000e+00 7.50000000e-01] [3.65565519e-33 1.00000000e+00 7.15250227e-01] [0.00000000e+00 1.00000000e+00 2.84749773e-01] [5.00000000e-01 5.00000000e-01 2.15250227e-01] [5.00000000e-01 5.00000000e-01 7.84749773e-01] [7.60278234e-01 7.60278234e-01 2.86967396e-33] [2.39721766e-01 2.39721766e-01 1.55440673e-33] [2.39721766e-01 7.60278234e-01 9.56557988e-34] [7.60278234e-01 2.39721766e-01 9.56557988e-34] [2.60278234e-01 2.60278234e-01 5.00000000e-01] [7.39721766e-01 7.39721766e-01 5.00000000e-01] [7.39721766e-01 2.60278234e-01 5.00000000e-01] [2.60278234e-01 7.39721766e-01 5.00000000e-01] [2.90409231e-67 1.00000000e+00 1.06199270e-49] [5.00000000e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[5.619830676997268, 3.5934799886380035e-37, -6.813201263722527e-33], [5.2718228719978357e-36, 5.619830676997261, 2.7056036578305828e-17], [-1.5334584643836502e-32, 8.556773024449951e-16, 6.44286692548509]]) forces = [[ 1.23116177e-32 -5.27351853e-47 -3.97072331e-31] [ 3.46348806e-32 -8.65872015e-33 2.77950632e-31] [ 3.89642407e-32 4.21881482e-47 3.17657865e-31] [-6.61538598e-64 8.65872015e-33 2.77950632e-31] [-5.19523209e-32 7.10202280e-27 5.34751167e-11] [ 3.46348806e-32 -7.10200116e-27 -5.34751167e-11] [-3.46348806e-32 7.10203146e-27 5.34751167e-11] [ 3.46348806e-32 -7.10203146e-27 -5.34751167e-11] [ 1.08586331e-10 1.08586331e-10 5.22770354e-28] [-1.08586331e-10 -1.08586331e-10 -5.22776559e-28] [-1.08586331e-10 1.08586331e-10 5.22780281e-28] [ 1.08586331e-10 -1.08586331e-10 -5.22771595e-28] [ 1.08586331e-10 1.08586331e-10 5.22771595e-28] [-1.08586331e-10 -1.08586331e-10 -5.22761668e-28] [-1.08586331e-10 1.08586331e-10 5.22774077e-28] [ 1.08586331e-10 -1.08586331e-10 -5.22770975e-28] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-3.20160750e-11 -3.20160750e-11 -2.95244307e-11 2.25644889e-27 1.61594464e-44 2.36321884e-60] energy per atom = -4.36568814552465 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0