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: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== 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 09:08:09 -203.677071 10.608873 BFGS: 1 09:08:09 -205.766152 10.366008 BFGS: 2 09:08:09 -207.617354 10.156001 BFGS: 3 09:08:09 -209.344731 9.921129 BFGS: 4 09:08:09 -210.977421 9.658333 BFGS: 5 09:08:09 -212.524281 9.365036 BFGS: 6 09:08:09 -213.989347 9.035307 BFGS: 7 09:08:09 -215.373439 8.663847 BFGS: 8 09:08:09 -216.677586 8.248673 BFGS: 9 09:08:09 -217.902139 7.785752 BFGS: 10 09:08:09 -219.048172 7.272513 BFGS: 11 09:08:09 -220.116453 6.700359 BFGS: 12 09:08:09 -221.107731 6.070915 BFGS: 13 09:08:09 -222.022936 5.373423 BFGS: 14 09:08:09 -222.862918 4.608209 BFGS: 15 09:08:09 -223.588034 4.066053 BFGS: 16 09:08:09 -224.191063 3.638963 BFGS: 17 09:08:09 -224.688924 3.220689 BFGS: 18 09:08:09 -225.100490 2.808632 BFGS: 19 09:08:09 -225.444066 2.416690 BFGS: 20 09:08:09 -225.735379 2.044471 BFGS: 21 09:08:09 -225.987761 1.700136 BFGS: 22 09:08:09 -226.211178 1.368865 BFGS: 23 09:08:09 -226.413303 1.646340 BFGS: 24 09:08:09 -226.599016 1.916275 BFGS: 25 09:08:09 -226.771240 2.121920 BFGS: 26 09:08:09 -226.931782 2.256260 BFGS: 27 09:08:09 -227.081088 2.337017 BFGS: 28 09:08:09 -227.219333 2.399330 BFGS: 29 09:08:09 -227.346452 2.352777 BFGS: 30 09:08:09 -227.462530 2.167585 BFGS: 31 09:08:10 -227.568421 1.791991 BFGS: 32 09:08:10 -227.654471 1.135382 BFGS: 33 09:08:10 -227.707718 0.514680 BFGS: 34 09:08:10 -227.735100 0.360793 BFGS: 35 09:08:10 -227.744339 0.377006 BFGS: 36 09:08:10 -227.748723 0.295730 BFGS: 37 09:08:10 -227.751425 0.190419 BFGS: 38 09:08:10 -227.753890 0.056340 BFGS: 39 09:08:10 -227.754528 0.013273 BFGS: 40 09:08:10 -227.754549 0.005323 BFGS: 41 09:08:10 -227.754551 0.004246 BFGS: 42 09:08:10 -227.754552 0.003055 BFGS: 43 09:08:10 -227.754552 0.001530 BFGS: 44 09:08:10 -227.754552 0.000592 BFGS: 45 09:08:10 -227.754552 0.000273 BFGS: 46 09:08:10 -227.754552 0.000105 BFGS: 47 09:08:10 -227.754552 0.000023 BFGS: 48 09:08:10 -227.754552 0.000003 BFGS: 49 09:08:10 -227.754552 0.000000 BFGS: 50 09:08:10 -227.754552 0.000000 BFGS: 51 09:08:11 -227.754552 0.000000 Minimization converged after 51 steps. Maximum force component: 3.3588682515045376e-09 eV/Angstrom Maximum stress component: 2.7522887877522594e-10 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] [7.57492666e-01 6.24265777e-01 5.00000000e-01] [2.42507334e-01 3.75734223e-01 5.00000000e-01] [7.42507334e-01 1.24265777e-01 5.00000000e-01] [2.57492666e-01 8.75734223e-01 5.00000000e-01] [1.29436799e-52 5.00000000e-01 0.00000000e+00] [5.00000000e-01 3.24141499e-53 0.00000000e+00] [1.60283770e-02 7.53645683e-01 0.00000000e+00] [9.83971623e-01 2.46354317e-01 0.00000000e+00] [4.83971623e-01 2.53645683e-01 0.00000000e+00] [5.16028377e-01 7.46354317e-01 4.63291137e-36] [7.64605841e-01 8.79501296e-01 5.00000000e-01] [2.35394159e-01 1.20498704e-01 5.00000000e-01] [7.35394159e-01 3.79501296e-01 5.00000000e-01] [2.64605841e-01 6.20498704e-01 5.00000000e-01]] cellpar = Cell([[5.162296840691334, -1.5873778197540275e-36, 0.0], [-9.673794537234805e-36, 10.307090893630331, 0.0], [0.0, 0.0, 3.6758545975919947]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.83375537e-09 9.39429618e-10 0.00000000e+00] [-1.83375537e-09 -9.39429618e-10 0.00000000e+00] [-1.83375537e-09 9.39429618e-10 0.00000000e+00] [ 1.83375537e-09 -9.39429618e-10 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.29944053e-09 3.35886825e-09 0.00000000e+00] [ 1.29944053e-09 -3.35886825e-09 0.00000000e+00] [ 1.29944053e-09 3.35886825e-09 0.00000000e+00] [-1.29944053e-09 -3.35886825e-09 0.00000000e+00] [ 1.94820679e-09 1.38973529e-09 0.00000000e+00] [-1.94820679e-09 -1.38973529e-09 0.00000000e+00] [-1.94820679e-09 1.38973529e-09 0.00000000e+00] [ 1.94820679e-09 -1.38973529e-09 0.00000000e+00]] stress = [ 1.10423319e-11 2.57285959e-10 2.75228879e-10 0.00000000e+00 0.00000000e+00 -3.70647745e-33] energy per atom = -14.234659527608374 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0