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 17:17:26 -133.151368 3.239126 BFGS: 1 17:17:27 -133.592215 3.112580 BFGS: 2 17:17:27 -134.048989 2.978123 BFGS: 3 17:17:27 -134.485769 2.845999 BFGS: 4 17:17:28 -134.902903 2.716173 BFGS: 5 17:17:28 -135.300734 2.588613 BFGS: 6 17:17:28 -135.679599 2.463285 BFGS: 7 17:17:28 -136.039830 2.340155 BFGS: 8 17:17:28 -136.381754 2.219192 BFGS: 9 17:17:28 -136.705694 2.100362 BFGS: 10 17:17:28 -137.011968 1.983635 BFGS: 11 17:17:28 -137.300888 1.868979 BFGS: 12 17:17:28 -137.572763 1.756364 BFGS: 13 17:17:28 -137.827898 1.645759 BFGS: 14 17:17:28 -138.066590 1.537134 BFGS: 15 17:17:28 -138.289135 1.430460 BFGS: 16 17:17:28 -138.495824 1.325708 BFGS: 17 17:17:28 -138.686942 1.222849 BFGS: 18 17:17:28 -138.862772 1.121855 BFGS: 19 17:17:28 -139.023591 1.022699 BFGS: 20 17:17:28 -139.169672 0.925352 BFGS: 21 17:17:28 -139.301285 0.829787 BFGS: 22 17:17:29 -139.418696 0.735979 BFGS: 23 17:17:29 -139.522166 0.643900 BFGS: 24 17:17:29 -139.611951 0.553525 BFGS: 25 17:17:29 -139.688307 0.464829 BFGS: 26 17:17:29 -139.751483 0.377785 BFGS: 27 17:17:29 -139.801724 0.292370 BFGS: 28 17:17:29 -139.839274 0.208558 BFGS: 29 17:17:29 -139.864371 0.126326 BFGS: 30 17:17:29 -139.877249 0.045650 BFGS: 31 17:17:29 -139.879212 0.000680 BFGS: 32 17:17:29 -139.879213 0.000004 BFGS: 33 17:17:29 -139.879213 0.000000 Minimization converged after 33 steps. Maximum force component: 1.3686383483786921e-30 eV/Angstrom Maximum stress component: 1.8308624637008083e-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 1.47273734e-33 6.23860994e-17] [6.23860994e-17 0.00000000e+00 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([[7.57071370393144, 9.585962951504937e-33, -1.56395205267192e-32], [-9.361554704622814e-33, 7.57071370393144, 2.4312654986166474e-17], [-1.877793038724872e-32, 2.431265498616645e-17, 7.57071370393144]]) forces = [[-9.33162510e-32 6.84319174e-31 -3.73265004e-31] [-1.24421668e-31 1.36863835e-30 4.97686672e-31] [-6.22108340e-31 7.46530008e-31 -3.73265004e-31] [ 1.24421668e-31 1.24421668e-31 -6.22108340e-32] [-6.22108340e-32 -3.73265004e-31 -4.04370421e-31] [ 3.42159587e-31 5.59897506e-31 1.24421668e-31] [ 2.28527739e-64 -8.08740842e-31 3.11054170e-31] [-1.55527085e-31 5.28792089e-31 -2.79948753e-31] [ 9.95373344e-31 -1.86632502e-31 9.33162510e-32] [ 3.73265004e-31 4.66581255e-31 4.35475838e-31] [-4.97686672e-31 -4.35475838e-31 -6.22108340e-32] [-6.84319174e-31 7.77635425e-31 -5.28792089e-31] [-2.79948753e-31 4.66581255e-31 -2.79948753e-31] [ 6.22108340e-32 5.28792089e-31 -1.24421668e-31] [-6.22108340e-32 3.42159587e-31 1.18200585e-30] [-3.73265004e-31 5.59897506e-31 -5.59897506e-31] [-1.89548635e-32 -3.30495056e-32 -1.13607675e-32] [ 3.11054170e-32 -2.91613284e-33 1.45806642e-32] [-2.06255646e-32 5.92947012e-32 2.79462731e-32] [-1.94408856e-33 8.26237639e-33 -4.86022141e-33] [ 2.91613284e-32 -3.40215499e-33 1.16645314e-32] [ 6.07527676e-34 4.86022141e-33 -9.72044282e-33] [ 4.86022141e-33 2.43011070e-32 -3.00118672e-32] [ 5.83226569e-33 1.60387306e-32 4.86022141e-33]] stress = [-1.83086246e-11 -1.83086246e-11 -1.83086246e-11 8.17980679e-27 -2.00104906e-59 1.19256887e-60] energy per atom = -5.828300526511126 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0