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 10:14:54 -88.465842 0.990430 BFGS: 1 10:14:54 -88.514903 0.961699 BFGS: 2 10:14:55 -88.661904 0.852735 BFGS: 3 10:14:55 -88.771535 0.724637 BFGS: 4 10:14:55 -88.845902 0.583621 BFGS: 5 10:14:55 -88.888748 0.432418 BFGS: 6 10:14:55 -88.907474 0.272870 BFGS: 7 10:14:55 -88.915230 0.223366 BFGS: 8 10:14:55 -88.935938 0.295866 BFGS: 9 10:14:55 -88.944678 0.303767 BFGS: 10 10:14:55 -88.949565 0.271424 BFGS: 11 10:14:55 -88.955950 0.217357 BFGS: 12 10:14:55 -88.966591 0.154666 BFGS: 13 10:14:55 -88.980065 0.164473 BFGS: 14 10:14:55 -88.991386 0.159418 BFGS: 15 10:14:56 -89.000027 0.191552 BFGS: 16 10:14:56 -89.006131 0.187050 BFGS: 17 10:14:56 -89.015006 0.138275 BFGS: 18 10:14:56 -89.021832 0.077061 BFGS: 19 10:14:56 -89.024594 0.050386 BFGS: 20 10:14:56 -89.025185 0.063621 BFGS: 21 10:14:56 -89.025484 0.068847 BFGS: 22 10:14:56 -89.026065 0.067598 BFGS: 23 10:14:56 -89.026848 0.051437 BFGS: 24 10:14:57 -89.027507 0.030471 BFGS: 25 10:14:57 -89.027762 0.031403 BFGS: 26 10:14:57 -89.027848 0.032964 BFGS: 27 10:14:57 -89.027921 0.032013 BFGS: 28 10:14:57 -89.028023 0.027270 BFGS: 29 10:14:57 -89.028111 0.019474 BFGS: 30 10:14:57 -89.028163 0.014738 BFGS: 31 10:14:57 -89.028194 0.013457 BFGS: 32 10:14:58 -89.028228 0.013644 BFGS: 33 10:14:58 -89.028269 0.012005 BFGS: 34 10:14:58 -89.028303 0.009917 BFGS: 35 10:14:58 -89.028325 0.010346 BFGS: 36 10:14:58 -89.028338 0.007673 BFGS: 37 10:14:58 -89.028348 0.003981 BFGS: 38 10:14:58 -89.028353 0.003758 BFGS: 39 10:14:58 -89.028356 0.003632 BFGS: 40 10:14:58 -89.028359 0.003521 BFGS: 41 10:14:58 -89.028363 0.002564 BFGS: 42 10:14:58 -89.028366 0.001600 BFGS: 43 10:14:58 -89.028368 0.000604 BFGS: 44 10:14:58 -89.028368 0.000084 BFGS: 45 10:14:58 -89.028368 0.000013 BFGS: 46 10:14:58 -89.028368 0.000001 BFGS: 47 10:14:58 -89.028368 0.000000 BFGS: 48 10:14:58 -89.028368 0.000000 BFGS: 49 10:14:58 -89.028368 0.000000 Minimization converged after 49 steps. Maximum force component: 5.63891966454122e-09 eV/Angstrom Maximum stress component: 3.781771268282274e-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] [1.25888591e-52 5.00000000e-01 0.00000000e+00] [5.00000000e-01 4.13293569e-54 0.00000000e+00] [1.23398621e-01 7.63738237e-01 5.67543366e-37] [8.76601379e-01 2.36261763e-01 1.03957665e-36] [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, 4.835669120984884e-37, 0.0], [1.4573964309635415e-36, 10.104669347403108, 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] [ 5.19576491e-10 2.43176063e-09 -1.57290213e-32] [-5.19576491e-10 -2.43176063e-09 0.00000000e+00] [-5.19576491e-10 2.43176063e-09 0.00000000e+00] [ 5.19576491e-10 -2.43176063e-09 -6.29160852e-33] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.45245375e-09 -3.90802972e-09 0.00000000e+00] [-2.45245375e-09 3.90802972e-09 0.00000000e+00] [-2.45245375e-09 -3.90802972e-09 0.00000000e+00] [ 2.45245375e-09 3.90802972e-09 0.00000000e+00] [-5.63891966e-09 -1.95536781e-09 2.51664341e-32] [ 5.63891966e-09 1.95536781e-09 -5.03328682e-32] [ 5.63891966e-09 -1.95536781e-09 5.03328682e-32] [-5.63891966e-09 1.95536781e-09 -2.51664341e-32]] stress = [ 3.78177127e-11 -1.81105728e-11 -3.39367641e-11 0.00000000e+00 0.00000000e+00 -1.83854378e-33] energy per atom = -5.525678892865469 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0