element(s): ['Cu', 'Zr'] AFLOW prototype label: AB_mP4_11_e_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.5237', '0.74509839', '0.58022702', '106.0308', '0.63701696', '0.066857526', '0.19049523', '0.34719582'] model name: EAM_Mendelev_2019_CuZr__MO_945018740343_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Zr'] representative atom coordinates = [[0.93314247 0.25 0.63701696] [0.65280418 0.25 0.19049523]] spacegroup = 11 cell = [[3.205, 0, 0], [0, 4.1157, 0], [1.5253921434322, 0, 5.3089020050059]] ========================================= Step Time Energy fmax BFGS: 0 12:01:12 -20.034165 0.439133 BFGS: 1 12:01:12 -20.038759 0.384139 BFGS: 2 12:01:12 -20.058506 0.160690 BFGS: 3 12:01:12 -20.060142 0.176732 BFGS: 4 12:01:12 -20.063902 0.190499 BFGS: 5 12:01:12 -20.069663 0.240662 BFGS: 6 12:01:12 -20.078729 0.268799 BFGS: 7 12:01:12 -20.091840 0.325801 BFGS: 8 12:01:12 -20.104685 0.371921 BFGS: 9 12:01:12 -20.114662 0.349870 BFGS: 10 12:01:12 -20.119866 0.325722 BFGS: 11 12:01:12 -20.128653 0.330951 BFGS: 12 12:01:12 -20.165714 0.326813 BFGS: 13 12:01:12 -20.177954 0.253441 BFGS: 14 12:01:12 -20.183920 0.096272 BFGS: 15 12:01:12 -20.184305 0.103426 BFGS: 16 12:01:12 -20.185137 0.109914 BFGS: 17 12:01:12 -20.186320 0.111940 BFGS: 18 12:01:12 -20.187889 0.105989 BFGS: 19 12:01:12 -20.189065 0.091003 BFGS: 20 12:01:12 -20.189759 0.087346 BFGS: 21 12:01:12 -20.190551 0.081341 BFGS: 22 12:01:12 -20.191527 0.053504 BFGS: 23 12:01:12 -20.192146 0.037144 BFGS: 24 12:01:12 -20.192333 0.025211 BFGS: 25 12:01:12 -20.192368 0.019129 BFGS: 26 12:01:12 -20.192393 0.013229 BFGS: 27 12:01:12 -20.192421 0.006481 BFGS: 28 12:01:12 -20.192435 0.005663 BFGS: 29 12:01:12 -20.192438 0.002597 BFGS: 30 12:01:12 -20.192438 0.002038 BFGS: 31 12:01:12 -20.192439 0.001834 BFGS: 32 12:01:12 -20.192439 0.001178 BFGS: 33 12:01:12 -20.192439 0.000699 BFGS: 34 12:01:12 -20.192439 0.000278 BFGS: 35 12:01:12 -20.192439 0.000271 BFGS: 36 12:01:12 -20.192439 0.000255 BFGS: 37 12:01:12 -20.192439 0.000209 BFGS: 38 12:01:12 -20.192439 0.000246 BFGS: 39 12:01:12 -20.192439 0.000165 BFGS: 40 12:01:12 -20.192439 0.000046 BFGS: 41 12:01:12 -20.192439 0.000004 BFGS: 42 12:01:12 -20.192439 0.000000 BFGS: 43 12:01:12 -20.192439 0.000000 BFGS: 44 12:01:12 -20.192439 0.000000 Minimization converged after 44 steps. Maximum force component: 5.242121239043899e-10 eV/Angstrom Maximum stress component: 6.407607158571826e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Zr', 'Zr'] basis = [[0.95457473 0.25 0.66178858] [0.04542527 0.75 0.33821142] [0.61654638 0.25 0.20764302] [0.38345362 0.75 0.79235698]] cellpar = Cell([[3.2642003007478078, 7.733129366924263e-18, -0.2432985307357384], [9.788198701142925e-18, 4.206043608832549, 2.3475234427820163e-17], [1.1309370232642764, 3.3087520840706325e-17, 5.025755899036402]]) forces = [[ 9.38742841e-11 -1.15454690e-27 -2.38389546e-10] [-9.38742841e-11 1.15454690e-27 2.38389546e-10] [-6.95786113e-11 2.92371823e-27 5.24212124e-10] [ 6.95786113e-11 -2.07431449e-27 -5.24212124e-10]] stress = [-2.81918422e-11 -6.40760716e-11 -1.82417497e-11 2.33081661e-29 4.60575516e-12 -1.68217109e-28] energy per atom = -5.0481098655440455 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0