element(s): ['Fe', 'Nb'] AFLOW prototype label: A2B_cF24_227_c_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.1184'] model name: MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Nb'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[7.1184, 0, 0], [0, 7.1184, 0], [0, 0, 7.1184]] ========================================= Step Time Energy fmax BFGS: 0 19:50:07 -133.151368 3.239126 BFGS: 1 19:50:07 -133.592215 3.112580 BFGS: 2 19:50:07 -134.048989 2.978123 BFGS: 3 19:50:07 -134.485769 2.845999 BFGS: 4 19:50:07 -134.902903 2.716173 BFGS: 5 19:50:07 -135.300734 2.588613 BFGS: 6 19:50:07 -135.679599 2.463285 BFGS: 7 19:50:07 -136.039830 2.340155 BFGS: 8 19:50:07 -136.381754 2.219192 BFGS: 9 19:50:08 -136.705694 2.100362 BFGS: 10 19:50:08 -137.011968 1.983635 BFGS: 11 19:50:08 -137.300888 1.868979 BFGS: 12 19:50:08 -137.572763 1.756364 BFGS: 13 19:50:08 -137.827898 1.645759 BFGS: 14 19:50:08 -138.066590 1.537134 BFGS: 15 19:50:08 -138.289135 1.430460 BFGS: 16 19:50:08 -138.495824 1.325708 BFGS: 17 19:50:08 -138.686942 1.222849 BFGS: 18 19:50:08 -138.862772 1.121855 BFGS: 19 19:50:08 -139.023591 1.022699 BFGS: 20 19:50:08 -139.169672 0.925352 BFGS: 21 19:50:09 -139.301285 0.829787 BFGS: 22 19:50:09 -139.418696 0.735979 BFGS: 23 19:50:09 -139.522166 0.643900 BFGS: 24 19:50:09 -139.611951 0.553525 BFGS: 25 19:50:09 -139.688307 0.464829 BFGS: 26 19:50:09 -139.751483 0.377785 BFGS: 27 19:50:09 -139.801724 0.292370 BFGS: 28 19:50:09 -139.839274 0.208558 BFGS: 29 19:50:09 -139.864371 0.126326 BFGS: 30 19:50:09 -139.877249 0.045650 BFGS: 31 19:50:09 -139.879212 0.000680 BFGS: 32 19:50:09 -139.879213 0.000004 BFGS: 33 19:50:09 -139.879213 0.000000 Minimization converged after 33 steps. Maximum force component: 5.598975061549196e-31 eV/Angstrom Maximum stress component: 1.8308081193665367e-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', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb'] basis = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 6.23860994e-17] [6.23860994e-17 5.08784249e-35 5.00000000e-01] [6.23860994e-17 5.00000000e-01 6.23860994e-17] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01]] cellpar = Cell([[7.570713703931441, 1.8212043129879356e-33, 2.52539029826153e-32], [6.91348046257344e-33, 7.570713703931441, 1.2083158808738457e-18], [-1.1577531833512747e-32, 1.208315880873853e-18, 7.570713703931441]]) forces = [[-1.86632502e-31 -1.86632502e-31 -1.24421668e-31] [ 1.86632502e-31 2.97872862e-50 1.86632502e-31] [ 3.57712296e-31 7.77635425e-32 7.77635425e-32] [ 1.24421668e-31 -3.11054170e-31 -6.22108340e-32] [-2.17737919e-31 -3.11054170e-31 -6.22108340e-32] [ 1.24421668e-31 -1.86632502e-31 -1.86632502e-31] [-1.81030012e-64 6.22108340e-32 1.55527085e-31] [-6.22108340e-32 -1.86632502e-31 -9.33162510e-32] [ 3.11054170e-31 -4.97686672e-31 4.35475838e-31] [ 1.86632502e-31 -1.98581908e-50 -1.24421668e-31] [ 2.17737919e-31 1.24421668e-31 -1.24421668e-31] [ 5.59897506e-31 6.22108340e-32 -1.24421668e-31] [-1.24421668e-31 9.92909541e-51 6.22108340e-32] [-1.24421668e-31 -2.17737919e-31 -4.35475838e-31] [-6.22108340e-32 4.35475838e-31 4.97686672e-31] [-1.24421668e-31 -1.86632502e-31 -6.22108340e-32] [-4.86022141e-33 1.36086199e-32 1.06924871e-32] [ 2.91613284e-33 -1.36086199e-32 -1.45806642e-32] [-3.40215499e-33 -6.80430997e-33 -9.72044282e-34] [ 4.86022141e-33 -3.88817713e-33 -9.72044282e-34] [-7.77635425e-33 -4.86022141e-33 -6.80430997e-33] [-2.91613284e-33 -5.34624355e-33 -1.26365757e-32] [-4.86022141e-33 5.83226569e-33 1.94408856e-32] [-9.72044282e-34 1.65247528e-32 -7.77635425e-33]] stress = [-1.83080812e-11 -1.83080812e-11 -1.83080812e-11 -1.33132420e-27 1.79211373e-35 9.35058501e-52] energy per atom = -5.828300526511129 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0