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 12:25:56 -20.034165 0.439133 BFGS: 1 12:25:56 -20.038759 0.384139 BFGS: 2 12:25:56 -20.058506 0.160690 BFGS: 3 12:25:56 -20.060142 0.176732 BFGS: 4 12:25:56 -20.063902 0.190499 BFGS: 5 12:25:56 -20.069663 0.240662 BFGS: 6 12:25:56 -20.078729 0.268799 BFGS: 7 12:25:56 -20.091840 0.325801 BFGS: 8 12:25:56 -20.104685 0.371921 BFGS: 9 12:25:56 -20.114662 0.349870 BFGS: 10 12:25:56 -20.119866 0.325722 BFGS: 11 12:25:56 -20.128653 0.330951 BFGS: 12 12:25:56 -20.165714 0.326813 BFGS: 13 12:25:56 -20.177954 0.253441 BFGS: 14 12:25:56 -20.183920 0.096272 BFGS: 15 12:25:56 -20.184305 0.103426 BFGS: 16 12:25:56 -20.185137 0.109914 BFGS: 17 12:25:56 -20.186320 0.111940 BFGS: 18 12:25:56 -20.187889 0.105989 BFGS: 19 12:25:56 -20.189065 0.091003 BFGS: 20 12:25:56 -20.189759 0.087346 BFGS: 21 12:25:56 -20.190551 0.081341 BFGS: 22 12:25:56 -20.191527 0.053504 BFGS: 23 12:25:56 -20.192146 0.037144 BFGS: 24 12:25:56 -20.192333 0.025211 BFGS: 25 12:25:56 -20.192368 0.019129 BFGS: 26 12:25:56 -20.192393 0.013229 BFGS: 27 12:25:56 -20.192421 0.006481 BFGS: 28 12:25:56 -20.192435 0.005663 BFGS: 29 12:25:56 -20.192438 0.002597 BFGS: 30 12:25:56 -20.192438 0.002038 BFGS: 31 12:25:56 -20.192439 0.001834 BFGS: 32 12:25:56 -20.192439 0.001178 BFGS: 33 12:25:56 -20.192439 0.000699 BFGS: 34 12:25:56 -20.192439 0.000278 BFGS: 35 12:25:56 -20.192439 0.000271 BFGS: 36 12:25:56 -20.192439 0.000255 BFGS: 37 12:25:56 -20.192439 0.000209 BFGS: 38 12:25:56 -20.192439 0.000246 BFGS: 39 12:25:56 -20.192439 0.000165 BFGS: 40 12:25:56 -20.192439 0.000046 BFGS: 41 12:25:56 -20.192439 0.000004 BFGS: 42 12:25:56 -20.192439 0.000000 BFGS: 43 12:25:56 -20.192439 0.000000 BFGS: 44 12:25:56 -20.192439 0.000000 Minimization converged after 44 steps. Maximum force component: 5.080575404825538e-10 eV/Angstrom Maximum stress component: 6.486903711757999e-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([[3.264200300742619, 7.434424533448906e-18, -0.24329853074358507], [9.1634672475466e-18, 4.206043608837614, 6.198527768381331e-18], [1.1309370232483702, 1.1876465575818798e-17, 5.025755899027777]]) forces = [[ 9.88926082e-11 -1.66149616e-28 -2.22408007e-10] [-9.88926082e-11 3.78500551e-28 2.22408007e-10] [-8.33003228e-11 1.14838322e-27 5.08057540e-10] [ 8.33003228e-11 -1.57308509e-27 -5.08057540e-10]] stress = [-2.91299094e-11 -6.48690371e-11 -1.89850969e-11 1.44301108e-26 2.82499353e-12 -1.57447439e-28] energy per atom = -5.048109865542757 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0