element(s): ['Al', 'Mg'] AFLOW prototype label: A12B17_cI58_217_g_acg Parameter names: ['a', 'x2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.5255', '0.67239686', '0.090442832', '0.72399288', '0.35667725', '0.95944082'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Mg', 'Mg', 'Mg'] representative atom coordinates = [[0.09044283 0.09044283 0.72399288] [0. 0. 0. ] [0.17239686 0.17239686 0.17239686] [0.35667725 0.35667725 0.95944082]] spacegroup = 217 cell = [[10.5255, 0, 0], [0, 10.5255, 0], [0, 0, 10.5255]] ========================================= Step Time Energy fmax BFGS: 0 15:52:15 -131.447048 0.284467 BFGS: 1 15:52:16 -131.472008 0.281943 BFGS: 2 15:52:17 -131.681799 0.246399 BFGS: 3 15:52:18 -131.747085 0.208283 BFGS: 4 15:52:19 -131.754771 0.202644 BFGS: 5 15:52:20 -131.794832 0.179174 BFGS: 6 15:52:21 -131.832494 0.161302 BFGS: 7 15:52:21 -131.868354 0.148500 BFGS: 8 15:52:22 -131.887527 0.145657 BFGS: 9 15:52:23 -131.895648 0.148085 BFGS: 10 15:52:23 -131.908793 0.149383 BFGS: 11 15:52:24 -131.925546 0.142607 BFGS: 12 15:52:25 -131.942161 0.123892 BFGS: 13 15:52:26 -131.950440 0.106083 BFGS: 14 15:52:27 -131.955214 0.093272 BFGS: 15 15:52:27 -131.959894 0.081815 BFGS: 16 15:52:28 -131.967337 0.065191 BFGS: 17 15:52:29 -131.975721 0.047615 BFGS: 18 15:52:30 -131.980998 0.043312 BFGS: 19 15:52:31 -131.983406 0.050653 BFGS: 20 15:52:31 -131.985797 0.051175 BFGS: 21 15:52:32 -131.990227 0.045905 BFGS: 22 15:52:32 -131.996399 0.034452 BFGS: 23 15:52:32 -132.001429 0.031549 BFGS: 24 15:52:33 -132.003271 0.024892 BFGS: 25 15:52:33 -132.003681 0.018867 BFGS: 26 15:52:34 -132.003982 0.013526 BFGS: 27 15:52:34 -132.004466 0.010988 BFGS: 28 15:52:35 -132.004810 0.006269 BFGS: 29 15:52:35 -132.004920 0.001463 BFGS: 30 15:52:36 -132.004931 0.000343 BFGS: 31 15:52:37 -132.004931 0.000023 BFGS: 32 15:52:37 -132.004931 0.000001 BFGS: 33 15:52:37 -132.004931 0.000000 BFGS: 34 15:52:38 -132.004931 0.000000 Minimization converged after 34 steps. Maximum force component: 2.88086726696376e-09 eV/Angstrom Maximum stress component: 6.131716529734075e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg'] basis = [[8.84289123e-02 8.84289123e-02 7.29062515e-01] [9.11571088e-01 9.11571088e-01 7.29062515e-01] [9.11571088e-01 8.84289123e-02 2.70937485e-01] [8.84289123e-02 9.11571088e-01 2.70937485e-01] [7.29062515e-01 8.84289123e-02 8.84289123e-02] [7.29062515e-01 9.11571088e-01 9.11571088e-01] [2.70937485e-01 9.11571088e-01 8.84289123e-02] [2.70937485e-01 8.84289123e-02 9.11571088e-01] [8.84289123e-02 7.29062515e-01 8.84289123e-02] [9.11571088e-01 7.29062515e-01 9.11571088e-01] [8.84289123e-02 2.70937485e-01 9.11571088e-01] [9.11571088e-01 2.70937485e-01 8.84289123e-02] [5.88428912e-01 5.88428912e-01 2.29062515e-01] [4.11571088e-01 4.11571088e-01 2.29062515e-01] [4.11571088e-01 5.88428912e-01 7.70937485e-01] [5.88428912e-01 4.11571088e-01 7.70937485e-01] [2.29062515e-01 5.88428912e-01 5.88428912e-01] [2.29062515e-01 4.11571088e-01 4.11571088e-01] [7.70937485e-01 4.11571088e-01 5.88428912e-01] [7.70937485e-01 5.88428912e-01 4.11571088e-01] [5.88428912e-01 2.29062515e-01 5.88428912e-01] [4.11571088e-01 2.29062515e-01 4.11571088e-01] [5.88428912e-01 7.70937485e-01 4.11571088e-01] [4.11571088e-01 7.70937485e-01 5.88428912e-01] [2.10958724e-17 2.10958724e-17 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.80267414e-01 1.80267414e-01 1.80267414e-01] [8.19732586e-01 8.19732586e-01 1.80267414e-01] [8.19732586e-01 1.80267414e-01 8.19732586e-01] [1.80267414e-01 8.19732586e-01 8.19732586e-01] [6.80267414e-01 6.80267414e-01 6.80267414e-01] [3.19732586e-01 3.19732586e-01 6.80267414e-01] [3.19732586e-01 6.80267414e-01 3.19732586e-01] [6.80267414e-01 3.19732586e-01 3.19732586e-01] [3.57991631e-01 3.57991631e-01 9.62484106e-01] [6.42008369e-01 6.42008369e-01 9.62484106e-01] [6.42008369e-01 3.57991631e-01 3.75158937e-02] [3.57991631e-01 6.42008369e-01 3.75158937e-02] [9.62484106e-01 3.57991631e-01 3.57991631e-01] [9.62484106e-01 6.42008369e-01 6.42008369e-01] [3.75158937e-02 6.42008369e-01 3.57991631e-01] [3.75158937e-02 3.57991631e-01 6.42008369e-01] [3.57991631e-01 9.62484106e-01 3.57991631e-01] [6.42008369e-01 9.62484106e-01 6.42008369e-01] [3.57991631e-01 3.75158937e-02 6.42008369e-01] [6.42008369e-01 3.75158937e-02 3.57991631e-01] [8.57991631e-01 8.57991631e-01 4.62484106e-01] [1.42008369e-01 1.42008369e-01 4.62484106e-01] [1.42008369e-01 8.57991631e-01 5.37515894e-01] [8.57991631e-01 1.42008369e-01 5.37515894e-01] [4.62484106e-01 8.57991631e-01 8.57991631e-01] [4.62484106e-01 1.42008369e-01 1.42008369e-01] [5.37515894e-01 1.42008369e-01 8.57991631e-01] [5.37515894e-01 8.57991631e-01 1.42008369e-01] [8.57991631e-01 4.62484106e-01 8.57991631e-01] [1.42008369e-01 4.62484106e-01 1.42008369e-01] [8.57991631e-01 5.37515894e-01 1.42008369e-01] [1.42008369e-01 5.37515894e-01 8.57991631e-01]] cellpar = Cell([[10.407605629327048, -2.1463854842791572e-32, 9.55816544658102e-33], [1.464695058202417e-32, 10.407605629327048, -5.457654635123841e-18], [-8.390970224505245e-33, -5.457654635123823e-18, 10.407605629327048]]) forces = [[ 2.88086727e-09 2.88086727e-09 6.41892275e-10] [-2.88086727e-09 -2.88086727e-09 6.41892275e-10] [-2.88086727e-09 2.88086727e-09 -6.41892275e-10] [ 2.88086727e-09 -2.88086727e-09 -6.41892275e-10] [ 6.41892275e-10 2.88086727e-09 2.88086727e-09] [ 6.41892275e-10 -2.88086727e-09 -2.88086727e-09] [-6.41892275e-10 -2.88086727e-09 2.88086727e-09] [-6.41892275e-10 2.88086727e-09 -2.88086727e-09] [ 2.88086727e-09 6.41892275e-10 2.88086727e-09] [-2.88086727e-09 6.41892275e-10 -2.88086727e-09] [ 2.88086727e-09 -6.41892275e-10 -2.88086727e-09] [-2.88086727e-09 -6.41892275e-10 2.88086727e-09] [ 2.88086727e-09 2.88086727e-09 6.41892275e-10] [-2.88086727e-09 -2.88086727e-09 6.41892275e-10] [-2.88086727e-09 2.88086727e-09 -6.41892275e-10] [ 2.88086727e-09 -2.88086727e-09 -6.41892275e-10] [ 6.41892275e-10 2.88086727e-09 2.88086727e-09] [ 6.41892275e-10 -2.88086727e-09 -2.88086727e-09] [-6.41892275e-10 -2.88086727e-09 2.88086727e-09] [-6.41892275e-10 2.88086727e-09 -2.88086727e-09] [ 2.88086727e-09 6.41892275e-10 2.88086727e-09] [-2.88086727e-09 6.41892275e-10 -2.88086727e-09] [ 2.88086727e-09 -6.41892275e-10 -2.88086727e-09] [-2.88086727e-09 -6.41892275e-10 2.88086727e-09] [ 4.27612146e-32 4.27612146e-32 -6.41418219e-32] [ 6.41418219e-32 6.41418219e-32 2.13806073e-32] [ 1.87153529e-10 1.87153529e-10 1.87153529e-10] [-1.87153529e-10 -1.87153529e-10 1.87153529e-10] [-1.87153529e-10 1.87153529e-10 -1.87153529e-10] [ 1.87153529e-10 -1.87153529e-10 -1.87153529e-10] [ 1.87153529e-10 1.87153529e-10 1.87153529e-10] [-1.87153529e-10 -1.87153529e-10 1.87153529e-10] [-1.87153529e-10 1.87153529e-10 -1.87153529e-10] [ 1.87153529e-10 -1.87153529e-10 -1.87153529e-10] [-3.88047690e-10 -3.88047690e-10 -1.54029641e-09] [ 3.88047690e-10 3.88047690e-10 -1.54029641e-09] [ 3.88047690e-10 -3.88047690e-10 1.54029641e-09] [-3.88047690e-10 3.88047690e-10 1.54029641e-09] [-1.54029641e-09 -3.88047690e-10 -3.88047690e-10] [-1.54029641e-09 3.88047690e-10 3.88047690e-10] [ 1.54029641e-09 3.88047690e-10 -3.88047690e-10] [ 1.54029641e-09 -3.88047690e-10 3.88047690e-10] [-3.88047690e-10 -1.54029641e-09 -3.88047690e-10] [ 3.88047690e-10 -1.54029641e-09 3.88047690e-10] [-3.88047690e-10 1.54029641e-09 3.88047690e-10] [ 3.88047690e-10 1.54029641e-09 -3.88047690e-10] [-3.88047690e-10 -3.88047690e-10 -1.54029641e-09] [ 3.88047690e-10 3.88047690e-10 -1.54029641e-09] [ 3.88047690e-10 -3.88047690e-10 1.54029641e-09] [-3.88047690e-10 3.88047690e-10 1.54029641e-09] [-1.54029641e-09 -3.88047690e-10 -3.88047690e-10] [-1.54029641e-09 3.88047690e-10 3.88047690e-10] [ 1.54029641e-09 3.88047690e-10 -3.88047690e-10] [ 1.54029641e-09 -3.88047690e-10 3.88047690e-10] [-3.88047690e-10 -1.54029641e-09 -3.88047690e-10] [ 3.88047690e-10 -1.54029641e-09 3.88047690e-10] [-3.88047690e-10 1.54029641e-09 3.88047690e-10] [ 3.88047690e-10 1.54029641e-09 -3.88047690e-10]] stress = [6.13171653e-11 6.13171653e-11 6.13171653e-11 2.64608448e-27 3.25168705e-61 4.66037536e-60] energy per atom = -2.275947083201 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0