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_001 ==== 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 12:37:24 -76.178565 1.537185 BFGS: 1 12:37:24 -76.479162 1.454176 BFGS: 2 12:37:24 -76.967622 1.339359 BFGS: 3 12:37:25 -77.241350 1.200911 BFGS: 4 12:37:25 -77.377929 1.059370 BFGS: 5 12:37:25 -77.468763 0.935555 BFGS: 6 12:37:25 -77.562926 0.904043 BFGS: 7 12:37:25 -77.666121 0.932115 BFGS: 8 12:37:26 -77.775039 0.899893 BFGS: 9 12:37:26 -77.885510 0.828394 BFGS: 10 12:37:26 -77.993645 0.731191 BFGS: 11 12:37:26 -78.096138 0.617321 BFGS: 12 12:37:26 -78.190315 0.584886 BFGS: 13 12:37:26 -78.274051 0.542445 BFGS: 14 12:37:27 -78.345638 0.484796 BFGS: 15 12:37:27 -78.403668 0.411552 BFGS: 16 12:37:27 -78.446997 0.321025 BFGS: 17 12:37:27 -78.474852 0.208660 BFGS: 18 12:37:27 -78.487085 0.238964 BFGS: 19 12:37:28 -78.493060 0.209472 BFGS: 20 12:37:28 -78.502114 0.176895 BFGS: 21 12:37:28 -78.503685 0.170783 BFGS: 22 12:37:28 -78.504837 0.163268 BFGS: 23 12:37:28 -78.507153 0.152558 BFGS: 24 12:37:29 -78.512636 0.172444 BFGS: 25 12:37:29 -78.519132 0.218644 BFGS: 26 12:37:29 -78.526431 0.241820 BFGS: 27 12:37:29 -78.534181 0.249129 BFGS: 28 12:37:29 -78.542015 0.244851 BFGS: 29 12:37:30 -78.549603 0.231995 BFGS: 30 12:37:30 -78.556675 0.212889 BFGS: 31 12:37:30 -78.563031 0.189372 BFGS: 32 12:37:30 -78.568538 0.162879 BFGS: 33 12:37:30 -78.573125 0.134520 BFGS: 34 12:37:31 -78.576763 0.105149 BFGS: 35 12:37:31 -78.579461 0.075443 BFGS: 36 12:37:31 -78.581252 0.045980 BFGS: 37 12:37:31 -78.582190 0.017364 BFGS: 38 12:37:31 -78.582383 0.001863 BFGS: 39 12:37:32 -78.582385 0.001671 BFGS: 40 12:37:32 -78.582387 0.000810 BFGS: 41 12:37:32 -78.582387 0.000324 BFGS: 42 12:37:32 -78.582387 0.000066 BFGS: 43 12:37:32 -78.582387 0.000021 BFGS: 44 12:37:33 -78.582387 0.000006 BFGS: 45 12:37:33 -78.582387 0.000001 BFGS: 46 12:37:33 -78.582387 0.000000 BFGS: 47 12:37:33 -78.582387 0.000000 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