element(s): ['Al', 'Pd'] AFLOW prototype label: A3B5_oP16_55_ah_cgh Parameter names: ['a', 'b/a', 'c/a', 'x3', 'y3', 'x4', 'y4', 'x5', 'y5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.411', '1.9486601', '0.75063759', '0.10458736', '0.7698699', '0.84428789', '0.64357688', '0.81553633', '0.89485046'] model name: EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Pd', 'Pd', 'Pd'] representative atom coordinates = [[0. 0. 0. ] [0.84428789 0.64357688 0.5 ] [0. 0.5 0. ] [0.10458736 0.7698699 0. ] [0.81553633 0.89485046 0.5 ]] spacegroup = 55 cell = [[5.411, 0, 0], [0, 10.5442, 0], [0, 0, 4.0617]] ========================================= Step Time Energy fmax BFGS: 0 16:06:52 -88.465842 0.9904 BFGS: 1 16:06:52 -88.514903 0.9617 BFGS: 2 16:06:52 -88.661904 0.8527 BFGS: 3 16:06:52 -88.771535 0.7246 BFGS: 4 16:06:52 -88.845902 0.5836 BFGS: 5 16:06:52 -88.888748 0.4324 BFGS: 6 16:06:52 -88.907474 0.2729 BFGS: 7 16:06:52 -88.915230 0.2234 BFGS: 8 16:06:52 -88.935938 0.2959 BFGS: 9 16:06:52 -88.944678 0.3038 BFGS: 10 16:06:52 -88.949565 0.2714 BFGS: 11 16:06:52 -88.955950 0.2174 BFGS: 12 16:06:52 -88.966591 0.1547 BFGS: 13 16:06:52 -88.980065 0.1645 BFGS: 14 16:06:52 -88.991386 0.1594 BFGS: 15 16:06:52 -89.000027 0.1916 BFGS: 16 16:06:52 -89.006131 0.1871 BFGS: 17 16:06:52 -89.015006 0.1383 BFGS: 18 16:06:52 -89.021832 0.0771 BFGS: 19 16:06:52 -89.024594 0.0504 BFGS: 20 16:06:52 -89.025185 0.0636 BFGS: 21 16:06:52 -89.025484 0.0688 BFGS: 22 16:06:52 -89.026065 0.0676 BFGS: 23 16:06:52 -89.026848 0.0514 BFGS: 24 16:06:52 -89.027507 0.0305 BFGS: 25 16:06:52 -89.027762 0.0314 BFGS: 26 16:06:52 -89.027848 0.0330 BFGS: 27 16:06:52 -89.027921 0.0320 BFGS: 28 16:06:52 -89.028023 0.0273 BFGS: 29 16:06:52 -89.028111 0.0195 BFGS: 30 16:06:52 -89.028163 0.0147 BFGS: 31 16:06:52 -89.028194 0.0135 BFGS: 32 16:06:53 -89.028228 0.0136 BFGS: 33 16:06:53 -89.028269 0.0120 BFGS: 34 16:06:53 -89.028303 0.0099 BFGS: 35 16:06:53 -89.028325 0.0103 BFGS: 36 16:06:53 -89.028338 0.0077 BFGS: 37 16:06:53 -89.028348 0.0040 BFGS: 38 16:06:53 -89.028353 0.0038 BFGS: 39 16:06:53 -89.028356 0.0036 BFGS: 40 16:06:53 -89.028359 0.0035 BFGS: 41 16:06:53 -89.028363 0.0026 BFGS: 42 16:06:53 -89.028366 0.0016 BFGS: 43 16:06:53 -89.028368 0.0006 BFGS: 44 16:06:53 -89.028368 0.0001 BFGS: 45 16:06:53 -89.028368 0.0000 BFGS: 46 16:06:53 -89.028368 0.0000 BFGS: 47 16:06:53 -89.028368 0.0000 BFGS: 48 16:06:53 -89.028368 0.0000 BFGS: 49 16:06:53 -89.028368 0.0000 Minimization converged after 49 steps. Maximum force component: 5.6389201255439836e-09 eV/Angstrom Maximum stress component: 3.7817907341498535e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [8.48132351e-01 6.35933673e-01 5.00000000e-01] [1.51867649e-01 3.64066327e-01 5.00000000e-01] [6.51867649e-01 1.35933673e-01 5.00000000e-01] [3.48132351e-01 8.64066327e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [1.23398621e-01 7.63738237e-01 1.25373819e-36] [8.76601379e-01 2.36261763e-01 1.81630510e-37] [3.76601379e-01 2.63738237e-01 0.00000000e+00] [6.23398621e-01 7.36261763e-01 0.00000000e+00] [8.30427542e-01 8.94544788e-01 5.00000000e-01] [1.69572458e-01 1.05455212e-01 5.00000000e-01] [6.69572458e-01 3.94544788e-01 5.00000000e-01] [3.30427542e-01 6.05455212e-01 5.00000000e-01]] cellpar = Cell([[5.30779771882922, 1.026292126835131e-36, 0.0], [-8.583598556310181e-36, 10.104669347403112, 0.0], [0.0, 0.0, 4.083487394261342]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.19575866e-10 2.43175740e-09 0.00000000e+00] [-5.19575866e-10 -2.43175740e-09 0.00000000e+00] [-5.19575866e-10 2.43175740e-09 0.00000000e+00] [ 5.19575866e-10 -2.43175740e-09 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.45245386e-09 -3.90802944e-09 0.00000000e+00] [-2.45245386e-09 3.90802944e-09 0.00000000e+00] [-2.45245386e-09 -3.90802944e-09 0.00000000e+00] [ 2.45245386e-09 3.90802944e-09 0.00000000e+00] [-5.63892013e-09 -1.95536418e-09 0.00000000e+00] [ 5.63892013e-09 1.95536418e-09 0.00000000e+00] [ 5.63892013e-09 -1.95536418e-09 0.00000000e+00] [-5.63892013e-09 1.95536418e-09 0.00000000e+00]] stress = [ 3.78179073e-11 -1.81098590e-11 -3.39361477e-11 0.00000000e+00 0.00000000e+00 -1.47083503e-32] energy per atom = -5.525678892865459 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0