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 15:55:54 -238.649248 0.779686 BFGS: 1 15:55:54 -238.729592 0.594113 BFGS: 2 15:55:54 -238.892194 0.176062 BFGS: 3 15:55:54 -238.899838 0.173879 BFGS: 4 15:55:54 -238.921764 0.169176 BFGS: 5 15:55:54 -238.927947 0.169395 BFGS: 6 15:55:54 -238.931786 0.168744 BFGS: 7 15:55:54 -238.934016 0.165921 BFGS: 8 15:55:54 -238.936249 0.160302 BFGS: 9 15:55:54 -238.938375 0.153560 BFGS: 10 15:55:54 -238.942421 0.140482 BFGS: 11 15:55:54 -238.949014 0.124517 BFGS: 12 15:55:54 -238.955835 0.130002 BFGS: 13 15:55:54 -238.962839 0.119356 BFGS: 14 15:55:54 -238.969559 0.102762 BFGS: 15 15:55:54 -238.975468 0.103726 BFGS: 16 15:55:54 -238.980162 0.098350 BFGS: 17 15:55:54 -238.983516 0.085296 BFGS: 18 15:55:55 -238.985724 0.064795 BFGS: 19 15:55:55 -238.987712 0.054766 BFGS: 20 15:55:55 -238.990145 0.043438 BFGS: 21 15:55:55 -238.991054 0.020182 BFGS: 22 15:55:55 -238.991243 0.011688 BFGS: 23 15:55:55 -238.991286 0.011115 BFGS: 24 15:55:55 -238.991339 0.009793 BFGS: 25 15:55:56 -238.991389 0.008375 BFGS: 26 15:55:56 -238.991421 0.007080 BFGS: 27 15:55:56 -238.991431 0.006185 BFGS: 28 15:55:56 -238.991436 0.006028 BFGS: 29 15:55:56 -238.991442 0.005631 BFGS: 30 15:55:56 -238.991452 0.004500 BFGS: 31 15:55:56 -238.991465 0.002437 BFGS: 32 15:55:56 -238.991473 0.001110 BFGS: 33 15:55:56 -238.991475 0.000390 BFGS: 34 15:55:56 -238.991476 0.000073 BFGS: 35 15:55:56 -238.991476 0.000009 BFGS: 36 15:55:56 -238.991476 0.000002 BFGS: 37 15:55:56 -238.991476 0.000000 BFGS: 38 15:55:56 -238.991476 0.000000 BFGS: 39 15:55:56 -238.991476 0.000000 Minimization converged after 39 steps. Maximum force component: 1.4616937986377923e-09 eV/Angstrom Maximum stress component: 4.8714526506846016e-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 = [[0.00000000e+00 5.67663108e-34 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 2.29241694e-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 0.00000000e+00 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([[4.966909032659853, -2.191429621854782e-18, -1.5955904952248972e-16], [-2.483454516329926, 4.301469400569825, -4.697020801953189e-16], [-1.3294094624200751e-15, -3.4926641156821196e-15, 26.56406212955042]]) forces = [[-6.80243117e-32 2.35643128e-32 1.74627917e-30] [-4.16648909e-32 2.12878738e-46 -1.61894632e-30] [-6.80243117e-32 2.35643128e-32 1.74627917e-30] [-3.94018860e-26 -1.03517793e-25 7.87322557e-10] [ 3.94018962e-26 1.03517775e-25 -7.87322557e-10] [-3.94018826e-26 -1.03517799e-25 7.87322557e-10] [ 3.94018894e-26 1.03517775e-25 -7.87322557e-10] [-3.94018758e-26 -1.03517811e-25 7.87322557e-10] [ 3.94018962e-26 1.03517775e-25 -7.87322557e-10] [ 6.39189202e-26 1.67929458e-25 -1.27721686e-09] [-6.39189270e-26 -1.67929399e-25 1.27721686e-09] [ 6.39189134e-26 1.67929423e-25 -1.27721686e-09] [-6.39189611e-26 -1.67929435e-25 1.27721686e-09] [ 6.39189543e-26 1.67929446e-25 -1.27721686e-09] [-6.39189338e-26 -1.67929458e-25 1.27721686e-09] [-4.02715809e-26 -1.05802679e-25 8.04700875e-10] [ 4.02716421e-26 1.05802667e-25 -8.04700875e-10] [-4.02716421e-26 -1.05802667e-25 8.04700875e-10] [ 4.02716336e-26 1.05802696e-25 -8.04700875e-10] [-4.02715673e-26 -1.05802667e-25 8.04700875e-10] [ 4.02716557e-26 1.05802679e-25 -8.04700875e-10] [ 1.26586396e-09 -7.30846899e-10 2.60660137e-10] [ 4.16308962e-26 1.46169380e-09 2.60660137e-10] [-1.26586396e-09 -7.30846899e-10 2.60660137e-10] [-1.26586396e-09 7.30846899e-10 -2.60660137e-10] [ 1.26586396e-09 7.30846899e-10 -2.60660137e-10] [ 1.65164257e-25 -1.46169380e-09 -2.60660137e-10] [ 1.26586396e-09 -7.30846899e-10 2.60660137e-10] [-2.93555846e-25 1.46169380e-09 2.60660137e-10] [-1.26586396e-09 -7.30846899e-10 2.60660137e-10] [-1.26586396e-09 7.30846899e-10 -2.60660137e-10] [ 1.26586396e-09 7.30846899e-10 -2.60660137e-10] [-1.45028473e-25 -1.46169380e-09 -2.60660137e-10] [ 1.26586396e-09 -7.30846899e-10 2.60660137e-10] [-8.67606931e-26 1.46169380e-09 2.60660137e-10] [-1.26586396e-09 -7.30846899e-10 2.60660137e-10] [-1.26586396e-09 7.30846899e-10 -2.60660137e-10] [ 1.26586396e-09 7.30846899e-10 -2.60660137e-10] [-1.66368835e-26 -1.46169380e-09 -2.60660137e-10]] stress = [-4.87145265e-11 -4.87145265e-11 -3.89248121e-11 -3.15209101e-26 3.12012289e-26 9.64864254e-26] energy per atom = -6.127986554878514 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0