element(s): ['Al', 'Au'] AFLOW prototype label: AB4_cP20_198_a_ab Parameter names: ['a', 'x1', 'x2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.0081', '0.6867471', '0.066527384', '0.13602861', '0.19842063', '0.46440369'] model name: EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Au', 'Au'] representative atom coordinates = [[0.6867471 0.6867471 0.6867471 ] [0.06652738 0.06652738 0.06652738] [0.13602861 0.19842063 0.46440369]] spacegroup = 198 cell = [[7.0081, 0, 0], [0, 7.0081, 0], [0, 0, 7.0081]] ========================================= Step Time Energy fmax BFGS: 0 09:20:14 -72.524963 0.4060 BFGS: 1 09:20:14 -72.562417 0.3831 BFGS: 2 09:20:14 -72.805408 0.2333 BFGS: 3 09:20:14 -72.893773 0.2140 BFGS: 4 09:20:14 -72.897321 0.2062 BFGS: 5 09:20:14 -72.939891 0.0762 BFGS: 6 09:20:14 -72.951105 0.1080 BFGS: 7 09:20:14 -72.953832 0.1022 BFGS: 8 09:20:14 -72.968339 0.0761 BFGS: 9 09:20:14 -72.969263 0.0647 BFGS: 10 09:20:14 -72.969660 0.0559 BFGS: 11 09:20:14 -72.970248 0.0458 BFGS: 12 09:20:14 -72.971667 0.0449 BFGS: 13 09:20:14 -72.973367 0.0421 BFGS: 14 09:20:14 -72.974507 0.0239 BFGS: 15 09:20:14 -72.974812 0.0108 BFGS: 16 09:20:14 -72.974865 0.0106 BFGS: 17 09:20:14 -72.974899 0.0099 BFGS: 18 09:20:14 -72.974973 0.0078 BFGS: 19 09:20:14 -72.975054 0.0052 BFGS: 20 09:20:14 -72.975106 0.0041 BFGS: 21 09:20:14 -72.975121 0.0041 BFGS: 22 09:20:14 -72.975125 0.0046 BFGS: 23 09:20:14 -72.975132 0.0047 BFGS: 24 09:20:14 -72.975144 0.0039 BFGS: 25 09:20:14 -72.975156 0.0021 BFGS: 26 09:20:14 -72.975161 0.0007 BFGS: 27 09:20:14 -72.975162 0.0001 BFGS: 28 09:20:14 -72.975162 0.0000 BFGS: 29 09:20:14 -72.975162 0.0000 BFGS: 30 09:20:14 -72.975162 0.0000 BFGS: 31 09:20:14 -72.975162 0.0000 Minimization converged after 31 steps. Maximum force component: 3.428226881654938e-10 eV/Angstrom Maximum stress component: 1.4629318432134684e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au'] basis = [[0.69492599 0.69492599 0.69492599] [0.80507401 0.30507401 0.19492599] [0.30507401 0.19492599 0.80507401] [0.19492599 0.80507401 0.30507401] [0.05704234 0.05704234 0.05704234] [0.44295766 0.94295766 0.55704234] [0.94295766 0.55704234 0.44295766] [0.55704234 0.44295766 0.94295766] [0.12539736 0.19796687 0.44701054] [0.37460264 0.80203313 0.94701054] [0.87460264 0.69796687 0.05298946] [0.62539736 0.30203313 0.55298946] [0.44701054 0.12539736 0.19796687] [0.94701054 0.37460264 0.80203313] [0.05298946 0.87460264 0.69796687] [0.55298946 0.62539736 0.30203313] [0.19796687 0.44701054 0.12539736] [0.80203313 0.94701054 0.37460264] [0.69796687 0.05298946 0.87460264] [0.30203313 0.55298946 0.62539736]] cellpar = Cell([6.965550456481367, 6.965550456481367, 6.965550456481367]) forces = [[-2.04197672e-10 -2.04197672e-10 -2.04197672e-10] [ 2.04197672e-10 2.04197672e-10 -2.04197672e-10] [ 2.04197672e-10 -2.04197672e-10 2.04197672e-10] [-2.04197672e-10 2.04197672e-10 2.04197672e-10] [ 1.12548903e-10 1.12548903e-10 1.12548903e-10] [-1.12548903e-10 -1.12548903e-10 1.12548903e-10] [-1.12548903e-10 1.12548903e-10 -1.12548903e-10] [ 1.12548903e-10 -1.12548903e-10 -1.12548903e-10] [-2.37180367e-11 -3.42822688e-10 2.57288842e-11] [ 2.37180367e-11 3.42822688e-10 2.57288842e-11] [ 2.37180367e-11 -3.42822688e-10 -2.57288842e-11] [-2.37180367e-11 3.42822688e-10 -2.57288842e-11] [ 2.57288842e-11 -2.37180367e-11 -3.42822688e-10] [ 2.57288842e-11 2.37180367e-11 3.42822688e-10] [-2.57288842e-11 2.37180367e-11 -3.42822688e-10] [-2.57288842e-11 -2.37180367e-11 3.42822688e-10] [-3.42822688e-10 2.57288842e-11 -2.37180367e-11] [ 3.42822688e-10 2.57288842e-11 2.37180367e-11] [-3.42822688e-10 -2.57288842e-11 2.37180367e-11] [ 3.42822688e-10 -2.57288842e-11 -2.37180367e-11]] stress = [-1.46293184e-11 -1.46293184e-11 -1.46293184e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.6487580786084957 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0