element(s): ['Nb', 'Ni'] AFLOW prototype label: A7B6_hR13_166_a3c_h Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.9331482', '5.4599641', '0.83591575', '0.65367908', '0.54882824', '0.90895686', '0.41748943'] model name: EAM_Dynamo_ZhangAshcraftMendelev_2016_NiNb__MO_047308317761_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Nb', 'Nb', 'Nb', 'Nb', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.83591575] [0. 0. 0.65367908] [0. 0. 0.54882824] [0.49715581 0.50284419 0.41180105]] spacegroup = 166 cell = [[4.9331, 0, 0], [-2.46655, 4.272189919409, 0], [0, 0, 26.9348]] ========================================= Step Time Energy fmax BFGS: 0 17:04:34 -238.649248 0.7797 BFGS: 1 17:04:34 -238.729592 0.5941 BFGS: 2 17:04:34 -238.892194 0.1761 BFGS: 3 17:04:35 -238.899838 0.1739 BFGS: 4 17:04:35 -238.921764 0.1692 BFGS: 5 17:04:35 -238.927947 0.1694 BFGS: 6 17:04:35 -238.931786 0.1687 BFGS: 7 17:04:35 -238.934016 0.1659 BFGS: 8 17:04:35 -238.936249 0.1603 BFGS: 9 17:04:35 -238.938375 0.1536 BFGS: 10 17:04:35 -238.942421 0.1405 BFGS: 11 17:04:35 -238.949014 0.1245 BFGS: 12 17:04:35 -238.955835 0.1300 BFGS: 13 17:04:35 -238.962839 0.1194 BFGS: 14 17:04:35 -238.969559 0.1028 BFGS: 15 17:04:36 -238.975468 0.1037 BFGS: 16 17:04:36 -238.980162 0.0984 BFGS: 17 17:04:36 -238.983516 0.0853 BFGS: 18 17:04:36 -238.985724 0.0648 BFGS: 19 17:04:36 -238.987712 0.0548 BFGS: 20 17:04:36 -238.990145 0.0434 BFGS: 21 17:04:36 -238.991054 0.0202 BFGS: 22 17:04:36 -238.991243 0.0117 BFGS: 23 17:04:36 -238.991286 0.0111 BFGS: 24 17:04:36 -238.991339 0.0098 BFGS: 25 17:04:36 -238.991389 0.0084 BFGS: 26 17:04:37 -238.991421 0.0071 BFGS: 27 17:04:37 -238.991431 0.0062 BFGS: 28 17:04:37 -238.991436 0.0060 BFGS: 29 17:04:37 -238.991442 0.0056 BFGS: 30 17:04:37 -238.991452 0.0045 BFGS: 31 17:04:37 -238.991465 0.0024 BFGS: 32 17:04:37 -238.991473 0.0011 BFGS: 33 17:04:37 -238.991475 0.0004 BFGS: 34 17:04:37 -238.991476 0.0001 BFGS: 35 17:04:37 -238.991476 0.0000 BFGS: 36 17:04:37 -238.991476 0.0000 BFGS: 37 17:04:37 -238.991476 0.0000 BFGS: 38 17:04:37 -238.991476 0.0000 BFGS: 39 17:04:37 -238.991476 0.0000 Minimization converged after 39 steps. Maximum force component: 1.4616831220904356e-09 eV/Angstrom Maximum stress component: 4.8717260977515295e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[2.95341681e-33 0.00000000e+00 0.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [7.52510926e-17 0.00000000e+00 8.34116450e-01] [1.47712483e-17 9.16966775e-32 1.65883550e-01] [6.66666667e-01 3.33333333e-01 1.67449783e-01] [6.66666667e-01 3.33333333e-01 4.99216884e-01] [3.33333333e-01 6.66666667e-01 5.00783116e-01] [3.33333333e-01 6.66666667e-01 8.32550217e-01] [6.23457146e-17 0.00000000e+00 6.51635569e-01] [3.11398850e-17 1.03948845e-16 3.48364431e-01] [6.66666667e-01 3.33333333e-01 9.84968903e-01] [6.66666667e-01 3.33333333e-01 6.81697764e-01] [3.33333333e-01 6.66666667e-01 3.18302236e-01] [3.33333333e-01 6.66666667e-01 1.50310972e-02] [5.29067965e-17 4.58483388e-31 5.50497870e-01] [4.05788031e-17 1.03948845e-16 4.49502130e-01] [6.66666667e-01 3.33333333e-01 8.83831203e-01] [6.66666667e-01 3.33333333e-01 7.82835463e-01] [3.33333333e-01 6.66666667e-01 2.17164537e-01] [3.33333333e-01 6.66666667e-01 1.16168797e-01] [4.97699891e-01 5.02300109e-01 4.11246463e-01] [4.97699891e-01 9.95399782e-01 4.11246463e-01] [4.60021771e-03 5.02300109e-01 4.11246463e-01] [5.02300109e-01 4.97699891e-01 5.88753537e-01] [9.95399782e-01 4.97699891e-01 5.88753537e-01] [5.02300109e-01 4.60021771e-03 5.88753537e-01] [1.64366558e-01 8.35633442e-01 7.44579797e-01] [1.64366558e-01 3.28733116e-01 7.44579797e-01] [6.71266884e-01 8.35633442e-01 7.44579797e-01] [1.68966776e-01 8.31033224e-01 9.22086870e-01] [6.62066449e-01 8.31033224e-01 9.22086870e-01] [1.68966776e-01 3.37933551e-01 9.22086870e-01] [8.31033224e-01 1.68966776e-01 7.79131299e-02] [8.31033224e-01 6.62066449e-01 7.79131299e-02] [3.37933551e-01 1.68966776e-01 7.79131299e-02] [8.35633442e-01 1.64366558e-01 2.55420203e-01] [3.28733116e-01 1.64366558e-01 2.55420203e-01] [8.35633442e-01 6.71266884e-01 2.55420203e-01]] cellpar = Cell([[4.96690903265985, -2.549698271624507e-18, -1.5955904952251358e-16], [-2.4834545163299246, 4.301469400569821, -4.697020801953676e-16], [-1.3294094624201568e-15, -3.4926641156824628e-15, 26.56406212955042]]) forces = [[ 4.08145870e-32 2.35643128e-32 -1.45523265e-31] [-6.80243117e-32 7.06929384e-32 7.27616323e-32] [ 2.72097247e-32 4.71286256e-32 -6.89443756e-48] [-3.94020744e-26 -1.03517970e-25 7.87324214e-10] [ 3.94020063e-26 1.03517946e-25 -7.87324214e-10] [-3.94020063e-26 -1.03518040e-25 7.87324214e-10] [ 3.94020199e-26 1.03518017e-25 -7.87324214e-10] [-3.94021084e-26 -1.03517970e-25 7.87324214e-10] [ 3.94019927e-26 1.03517970e-25 -7.87324214e-10] [ 6.39190582e-26 1.67930195e-25 -1.27722166e-09] [-6.39190310e-26 -1.67930218e-25 1.27722166e-09] [ 6.39190854e-26 1.67930124e-25 -1.27722166e-09] [-6.39190310e-26 -1.67930171e-25 1.27722166e-09] [ 6.39190582e-26 1.67930124e-25 -1.27722166e-09] [-6.39190786e-26 -1.67930183e-25 1.27722166e-09] [-4.02704916e-26 -1.05800691e-25 8.04684410e-10] [ 4.02706277e-26 1.05800596e-25 -8.04684410e-10] [-4.02706277e-26 -1.05800596e-25 8.04684410e-10] [ 4.02706004e-26 1.05800455e-25 -8.04684410e-10] [-4.02706549e-26 -1.05800502e-25 8.04684410e-10] [ 4.02705596e-26 1.05800596e-25 -8.04684410e-10] [ 1.26585472e-09 -7.30841561e-10 2.60655965e-10] [ 3.52549370e-25 1.46168312e-09 2.60655965e-10] [-1.26585472e-09 -7.30841561e-10 2.60655965e-10] [-1.26585472e-09 7.30841561e-10 -2.60655965e-10] [ 1.26585472e-09 7.30841561e-10 -2.60655965e-10] [ 3.42818128e-25 -1.46168312e-09 -2.60655965e-10] [ 1.26585472e-09 -7.30841561e-10 2.60655965e-10] [ 1.73626274e-26 1.46168312e-09 2.60655965e-10] [-1.26585472e-09 -7.30841561e-10 2.60655965e-10] [-1.26585472e-09 7.30841561e-10 -2.60655965e-10] [ 1.26585472e-09 7.30841561e-10 -2.60655965e-10] [-5.59344523e-25 -1.46168312e-09 -2.60655965e-10] [ 1.26585472e-09 -7.30841561e-10 2.60655965e-10] [-7.63138533e-27 1.46168312e-09 2.60655965e-10] [-1.26585472e-09 -7.30841561e-10 2.60655965e-10] [-1.26585472e-09 7.30841561e-10 -2.60655965e-10] [ 1.26585472e-09 7.30841561e-10 -2.60655965e-10] [-1.73626274e-26 -1.46168312e-09 -2.60655965e-10]] stress = [-4.87172610e-11 -4.87172610e-11 -3.89266416e-11 -3.15224502e-26 3.12026727e-26 2.03962217e-26] energy per atom = -6.12798655487853 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0