element(s): ['Al', 'Pt'] 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: ['5.4265', '1.9859209', '0.73459873', '0.92081273', '0.77049895', '0.67210799', '0.858283', '0.70178863', '0.60629175'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Pt', 'Pt', 'Pt'] representative atom coordinates = [[0. 0. 0. ] [0.67210799 0.858283 0.5 ] [0. 0.5 0. ] [0.92081273 0.77049895 0. ] [0.70178863 0.60629175 0.5 ]] spacegroup = 55 cell = [[5.4265, 0, 0], [0, 10.7766, 0], [0, 0, 3.9863]] ========================================= Step Time Energy fmax BFGS: 0 14:52:55 -74.765599 1.215207 BFGS: 1 14:52:55 -74.899864 1.121845 BFGS: 2 14:52:55 -75.246210 0.865557 BFGS: 3 14:52:55 -75.532694 0.620547 BFGS: 4 14:52:55 -75.761306 0.638367 BFGS: 5 14:52:55 -75.933346 0.638072 BFGS: 6 14:52:55 -76.051132 0.601139 BFGS: 7 14:52:55 -76.124035 0.537016 BFGS: 8 14:52:55 -76.168970 0.585564 BFGS: 9 14:52:55 -76.255138 0.568497 BFGS: 10 14:52:55 -76.342288 0.470006 BFGS: 11 14:52:55 -76.424177 0.559662 BFGS: 12 14:52:55 -76.489509 0.653381 BFGS: 13 14:52:55 -76.552255 0.613151 BFGS: 14 14:52:55 -76.641901 0.438322 BFGS: 15 14:52:56 -76.713940 0.408515 BFGS: 16 14:52:56 -76.759046 0.260487 BFGS: 17 14:52:56 -76.776175 0.277429 BFGS: 18 14:52:56 -76.797689 0.309982 BFGS: 19 14:52:56 -76.827580 0.290795 BFGS: 20 14:52:56 -76.862314 0.207960 BFGS: 21 14:52:56 -76.890501 0.170493 BFGS: 22 14:52:56 -76.904065 0.134523 BFGS: 23 14:52:56 -76.906601 0.137453 BFGS: 24 14:52:56 -76.907889 0.131565 BFGS: 25 14:52:56 -76.910840 0.109891 BFGS: 26 14:52:56 -76.913561 0.081962 BFGS: 27 14:52:56 -76.915742 0.091314 BFGS: 28 14:52:56 -76.917234 0.098661 BFGS: 29 14:52:56 -76.918869 0.104707 BFGS: 30 14:52:56 -76.920712 0.109838 BFGS: 31 14:52:56 -76.922355 0.111768 BFGS: 32 14:52:56 -76.923572 0.108665 BFGS: 33 14:52:56 -76.924795 0.099878 BFGS: 34 14:52:56 -76.926629 0.080078 BFGS: 35 14:52:56 -76.928883 0.047208 BFGS: 36 14:52:56 -76.930363 0.027593 BFGS: 37 14:52:56 -76.930783 0.016890 BFGS: 38 14:52:56 -76.930850 0.014088 BFGS: 39 14:52:56 -76.930888 0.012043 BFGS: 40 14:52:56 -76.930953 0.008012 BFGS: 41 14:52:56 -76.930997 0.003829 BFGS: 42 14:52:56 -76.931011 0.001185 BFGS: 43 14:52:56 -76.931012 0.000369 BFGS: 44 14:52:56 -76.931013 0.000307 BFGS: 45 14:52:56 -76.931013 0.000290 BFGS: 46 14:52:56 -76.931013 0.000291 BFGS: 47 14:52:56 -76.931013 0.000282 BFGS: 48 14:52:56 -76.931013 0.000214 BFGS: 49 14:52:56 -76.931013 0.000117 BFGS: 50 14:52:56 -76.931013 0.000038 BFGS: 51 14:52:57 -76.931013 0.000008 BFGS: 52 14:52:57 -76.931013 0.000001 BFGS: 53 14:52:57 -76.931013 0.000000 BFGS: 54 14:52:57 -76.931013 0.000000 Minimization converged after 54 steps. Maximum force component: 1.07583261965975e-09 eV/Angstrom Maximum stress component: 3.6578403312120145e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [7.58600879e-01 8.77250450e-01 5.00000000e-01] [2.41399121e-01 1.22749550e-01 5.00000000e-01] [7.41399121e-01 3.77250450e-01 5.00000000e-01] [2.58600879e-01 6.22749550e-01 5.00000000e-01] [9.01722024e-53 5.00000000e-01 0.00000000e+00] [5.00000000e-01 9.39167064e-55 0.00000000e+00] [7.63001208e-03 7.48390490e-01 5.79780715e-37] [9.92369988e-01 2.51609510e-01 0.00000000e+00] [4.92369988e-01 2.48390490e-01 1.62989567e-36] [5.07630012e-01 7.51609510e-01 1.86113709e-36] [7.57205855e-01 6.27554048e-01 5.00000000e-01] [2.42794145e-01 3.72445952e-01 5.00000000e-01] [7.42794145e-01 1.27554048e-01 5.00000000e-01] [2.57205855e-01 8.72445952e-01 5.00000000e-01]] cellpar = Cell([[5.557626074262921, -7.478858509313867e-38, 0.0], [-2.5511162748881432e-36, 11.116751805438563, 0.0], [0.0, 0.0, 3.89921962008512]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-7.89778067e-10 7.55596056e-11 0.00000000e+00] [ 7.89778067e-10 -7.55596056e-11 0.00000000e+00] [ 7.89778067e-10 7.55596056e-11 0.00000000e+00] [-7.89778067e-10 -7.55596056e-11 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.07583262e-09 6.34997072e-11 0.00000000e+00] [-1.07583262e-09 -6.34997072e-11 0.00000000e+00] [-1.07583262e-09 6.34997072e-11 0.00000000e+00] [ 1.07583262e-09 -6.34997072e-11 0.00000000e+00] [-6.55559478e-10 -5.47759520e-11 0.00000000e+00] [ 6.55559478e-10 5.47759520e-11 0.00000000e+00] [ 6.55559478e-10 -5.47759520e-11 0.00000000e+00] [-6.55559478e-10 5.47759520e-11 0.00000000e+00]] stress = [-2.29054124e-11 -3.65784033e-11 -3.56428695e-11 0.00000000e+00 0.00000000e+00 7.98018975e-34] energy per atom = -4.8081882905763775 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0