element(s): ['Cu', 'Zr'] AFLOW prototype label: AB_oC8_63_c_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.2227', '3.3039687', '1.2775933', '0.56865493', '0.84481719'] model name: EAM_Dynamo_MendelevKramerOtt_2009_CuZr__MO_600021860456_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Zr'] representative atom coordinates = [[0. 0.56865493 0.25 ] [0. 0.84481719 0.25 ]] spacegroup = 63 cell = [[3.2227, 0, 0], [0, 10.6477, 0], [0, 0, 4.1173]] ========================================= Step Time Energy fmax BFGS: 0 16:17:02 -39.187839 0.7690 BFGS: 1 16:17:02 -39.206384 0.7389 BFGS: 2 16:17:02 -39.268680 0.6034 BFGS: 3 16:17:02 -39.302580 0.4690 BFGS: 4 16:17:02 -39.318121 0.3419 BFGS: 5 16:17:02 -39.327566 0.3533 BFGS: 6 16:17:02 -39.345170 0.3709 BFGS: 7 16:17:02 -39.364978 0.3761 BFGS: 8 16:17:02 -39.386311 0.3706 BFGS: 9 16:17:02 -39.407963 0.3540 BFGS: 10 16:17:02 -39.428151 0.3238 BFGS: 11 16:17:02 -39.444239 0.2948 BFGS: 12 16:17:02 -39.451458 0.2491 BFGS: 13 16:17:02 -39.456704 0.1983 BFGS: 14 16:17:02 -39.466784 0.1883 BFGS: 15 16:17:02 -39.474640 0.1582 BFGS: 16 16:17:02 -39.479196 0.0844 BFGS: 17 16:17:02 -39.480582 0.0706 BFGS: 18 16:17:02 -39.481362 0.0745 BFGS: 19 16:17:02 -39.482323 0.0652 BFGS: 20 16:17:02 -39.483498 0.0569 BFGS: 21 16:17:02 -39.484285 0.0430 BFGS: 22 16:17:02 -39.484533 0.0288 BFGS: 23 16:17:02 -39.484585 0.0319 BFGS: 24 16:17:02 -39.484632 0.0340 BFGS: 25 16:17:02 -39.484766 0.0367 BFGS: 26 16:17:02 -39.485048 0.0379 BFGS: 27 16:17:02 -39.485588 0.0410 BFGS: 28 16:17:02 -39.486255 0.0397 BFGS: 29 16:17:02 -39.486603 0.0181 BFGS: 30 16:17:02 -39.486656 0.0032 BFGS: 31 16:17:02 -39.486661 0.0007 BFGS: 32 16:17:02 -39.486661 0.0002 BFGS: 33 16:17:02 -39.486661 0.0000 BFGS: 34 16:17:02 -39.486661 0.0000 BFGS: 35 16:17:02 -39.486661 0.0000 BFGS: 36 16:17:02 -39.486661 0.0000 BFGS: 37 16:17:02 -39.486661 0.0000 Minimization converged after 37 steps. Maximum force component: 1.0154112335589274e-09 eV/Angstrom Maximum stress component: 1.0419337169743253e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Zr', 'Zr', 'Zr', 'Zr'] basis = [[0.00000000e+00 5.79575133e-01 2.50000000e-01] [0.00000000e+00 4.20424867e-01 7.50000000e-01] [5.00000000e-01 7.95751334e-02 2.50000000e-01] [5.00000000e-01 9.20424867e-01 7.50000000e-01] [0.00000000e+00 8.52279071e-01 2.50000000e-01] [1.18137182e-36 1.47720929e-01 7.50000000e-01] [5.00000000e-01 3.52279071e-01 2.50000000e-01] [5.00000000e-01 6.47720929e-01 7.50000000e-01]] cellpar = Cell([[3.1892691113266234, 1.4066638462170991e-36, 0.0], [-6.383139584220598e-36, 10.011542061578044, 0.0], [0.0, 0.0, 4.37619254190558]]) forces = [[-1.22846178e-33 3.36906402e-10 0.00000000e+00] [ 2.14804131e-46 -3.36906402e-10 0.00000000e+00] [-2.14804131e-46 3.36906402e-10 0.00000000e+00] [ 2.14804131e-46 -3.36906402e-10 0.00000000e+00] [-6.47403926e-46 1.01541123e-09 -1.07881475e-31] [ 1.09025983e-32 -1.01541123e-09 -1.07881475e-31] [-6.47403926e-46 1.01541123e-09 -2.15762951e-31] [ 1.10561560e-32 -1.01541123e-09 1.61822213e-31]] stress = [-4.70754667e-11 -1.04193372e-10 -4.46427254e-11 0.00000000e+00 0.00000000e+00 -3.86036453e-34] energy per atom = -4.935832649370232 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0