element(s): ['Al', 'Au'] AFLOW prototype label: AB_mP8_11_2e_2e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.4739', '0.51401783', '0.99687978', '92.9612', '0.81795767', '0.42036014', '0.31911071', '0.042039596', '0.97253683', '0.80659101', '0.50507911', '0.68852277'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Au', 'Au'] representative atom coordinates = [[0.18204233 0.25 0.57963986] [0.68088929 0.25 0.9579604 ] [0.02746317 0.25 0.19340899] [0.49492089 0.25 0.31147723]] spacegroup = 11 cell = [[6.4739, 0, 0], [0, 3.3277, 0], [-0.33339610654779, 0, 6.4450826779909]] ========================================= Step Time Energy fmax BFGS: 0 14:18:31 -28.283500 0.996799 BFGS: 1 14:18:31 -28.353068 0.876189 BFGS: 2 14:18:31 -28.544713 0.657989 BFGS: 3 14:18:31 -28.658412 0.554159 BFGS: 4 14:18:31 -28.718303 0.467854 BFGS: 5 14:18:31 -28.751537 0.454507 BFGS: 6 14:18:31 -28.790359 0.460804 BFGS: 7 14:18:31 -28.830560 0.342405 BFGS: 8 14:18:31 -28.850223 0.382913 BFGS: 9 14:18:31 -28.859369 0.377139 BFGS: 10 14:18:31 -28.871425 0.356199 BFGS: 11 14:18:31 -28.896514 0.380387 BFGS: 12 14:18:31 -28.923705 0.455628 BFGS: 13 14:18:31 -28.953255 0.500044 BFGS: 14 14:18:31 -28.984376 0.522551 BFGS: 15 14:18:31 -29.016281 0.526431 BFGS: 16 14:18:32 -29.048339 0.512490 BFGS: 17 14:18:32 -29.080209 0.481049 BFGS: 18 14:18:32 -29.111980 0.473026 BFGS: 19 14:18:32 -29.144149 0.512485 BFGS: 20 14:18:32 -29.177187 0.561516 BFGS: 21 14:18:32 -29.210551 0.582023 BFGS: 22 14:18:32 -29.243176 0.549899 BFGS: 23 14:18:32 -29.274492 0.582632 BFGS: 24 14:18:32 -29.312313 0.593281 BFGS: 25 14:18:32 -29.352579 0.516787 BFGS: 26 14:18:32 -29.391774 0.395180 BFGS: 27 14:18:32 -29.424471 0.437759 BFGS: 28 14:18:32 -29.453133 0.476463 BFGS: 29 14:18:32 -29.479604 0.493522 BFGS: 30 14:18:32 -29.504900 0.490453 BFGS: 31 14:18:32 -29.529417 0.467799 BFGS: 32 14:18:32 -29.553151 0.424894 BFGS: 33 14:18:32 -29.575854 0.359815 BFGS: 34 14:18:32 -29.597193 0.374537 BFGS: 35 14:18:32 -29.617077 0.369875 BFGS: 36 14:18:32 -29.634248 0.315528 BFGS: 37 14:18:32 -29.645938 0.209988 BFGS: 38 14:18:32 -29.653159 0.146084 BFGS: 39 14:18:32 -29.655720 0.112018 BFGS: 40 14:18:32 -29.659469 0.097751 BFGS: 41 14:18:32 -29.661920 0.075854 BFGS: 42 14:18:32 -29.663276 0.057081 BFGS: 43 14:18:32 -29.663643 0.054940 BFGS: 44 14:18:32 -29.663939 0.053259 BFGS: 45 14:18:32 -29.664538 0.050251 BFGS: 46 14:18:32 -29.665554 0.062345 BFGS: 47 14:18:32 -29.666770 0.062382 BFGS: 48 14:18:32 -29.667648 0.066257 BFGS: 49 14:18:32 -29.668152 0.062334 BFGS: 50 14:18:32 -29.668527 0.047730 BFGS: 51 14:18:32 -29.668914 0.040775 BFGS: 52 14:18:32 -29.669195 0.037771 BFGS: 53 14:18:32 -29.669313 0.027227 BFGS: 54 14:18:32 -29.669368 0.022135 BFGS: 55 14:18:33 -29.669432 0.023073 BFGS: 56 14:18:33 -29.669520 0.019327 BFGS: 57 14:18:33 -29.669600 0.011293 BFGS: 58 14:18:33 -29.669640 0.007765 BFGS: 59 14:18:33 -29.669653 0.006856 BFGS: 60 14:18:33 -29.669659 0.007264 BFGS: 61 14:18:33 -29.669667 0.007762 BFGS: 62 14:18:33 -29.669675 0.007100 BFGS: 63 14:18:33 -29.669683 0.005312 BFGS: 64 14:18:33 -29.669687 0.003680 BFGS: 65 14:18:33 -29.669689 0.004735 BFGS: 66 14:18:33 -29.669692 0.005466 BFGS: 67 14:18:33 -29.669696 0.005752 BFGS: 68 14:18:33 -29.669703 0.004946 BFGS: 69 14:18:33 -29.669709 0.002874 BFGS: 70 14:18:33 -29.669712 0.002783 BFGS: 71 14:18:33 -29.669712 0.002378 BFGS: 72 14:18:33 -29.669713 0.002418 BFGS: 73 14:18:34 -29.669714 0.002287 BFGS: 74 14:18:34 -29.669716 0.001850 BFGS: 75 14:18:34 -29.669718 0.001230 BFGS: 76 14:18:34 -29.669719 0.000451 BFGS: 77 14:18:34 -29.669719 0.000070 BFGS: 78 14:18:34 -29.669719 0.000006 BFGS: 79 14:18:34 -29.669719 0.000000 BFGS: 80 14:18:34 -29.669719 0.000000 BFGS: 81 14:18:34 -29.669719 0.000000 BFGS: 82 14:18:34 -29.669719 0.000000 BFGS: 83 14:18:34 -29.669719 0.000000 Minimization converged after 83 steps. Maximum force component: 2.8699845605537884e-09 eV/Angstrom Maximum stress component: 8.455049605160865e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Au', 'Au', 'Au', 'Au'] basis = [[0.18270888 0.25 0.58988938] [0.81729112 0.75 0.41011062] [0.68320277 0.25 0.03345323] [0.31679723 0.75 0.96654677] [0.065389 0.25 0.18120476] [0.934611 0.75 0.81879524] [0.44701377 0.25 0.32589083] [0.55298623 0.75 0.67410917]] cellpar = Cell([[7.251664968961907, -3.7457104400082517e-17, -0.35074051540477896], [-2.1565946515094878e-17, 2.8018294145489624, 1.723680976644002e-17], [-0.7048981894605872, 3.3932782733284266e-17, 6.917195279156009]]) forces = [[ 8.72880314e-10 -4.90594466e-27 -1.32475707e-10] [-8.72880314e-10 4.90594466e-27 1.32475707e-10] [-8.14837470e-10 1.31859957e-26 2.07925066e-09] [ 8.14837470e-10 -1.31859957e-26 -2.07925066e-09] [-1.62145813e-09 9.36715136e-27 3.03792081e-10] [ 1.62145813e-09 -9.36715136e-27 -3.03792081e-10] [ 2.86998456e-09 -3.66675129e-27 2.39649640e-09] [-2.86998456e-09 3.66675129e-27 -2.39649640e-09]] stress = [-8.18847899e-11 -8.45504961e-11 -1.18203064e-11 8.68840924e-29 9.52994836e-12 -5.40246886e-28] energy per atom = -3.708714885819887 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0