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 16:07:11 -203.677071 10.6089 BFGS: 1 16:07:11 -205.766152 10.3660 BFGS: 2 16:07:11 -207.617354 10.1560 BFGS: 3 16:07:11 -209.344731 9.9211 BFGS: 4 16:07:11 -210.977421 9.6583 BFGS: 5 16:07:12 -212.524281 9.3650 BFGS: 6 16:07:12 -213.989347 9.0353 BFGS: 7 16:07:12 -215.373439 8.6638 BFGS: 8 16:07:12 -216.677586 8.2487 BFGS: 9 16:07:12 -217.902139 7.7858 BFGS: 10 16:07:12 -219.048172 7.2725 BFGS: 11 16:07:12 -220.116453 6.7004 BFGS: 12 16:07:12 -221.107731 6.0709 BFGS: 13 16:07:12 -222.022936 5.3734 BFGS: 14 16:07:12 -222.862918 4.6082 BFGS: 15 16:07:12 -223.588034 4.0661 BFGS: 16 16:07:12 -224.191063 3.6390 BFGS: 17 16:07:12 -224.688924 3.2207 BFGS: 18 16:07:12 -225.100490 2.8086 BFGS: 19 16:07:12 -225.444066 2.4167 BFGS: 20 16:07:12 -225.735379 2.0445 BFGS: 21 16:07:12 -225.987761 1.7001 BFGS: 22 16:07:12 -226.211178 1.3689 BFGS: 23 16:07:12 -226.413303 1.6463 BFGS: 24 16:07:13 -226.599016 1.9163 BFGS: 25 16:07:13 -226.771240 2.1219 BFGS: 26 16:07:13 -226.931782 2.2563 BFGS: 27 16:07:13 -227.081088 2.3370 BFGS: 28 16:07:13 -227.219333 2.3993 BFGS: 29 16:07:13 -227.346452 2.3528 BFGS: 30 16:07:14 -227.462530 2.1676 BFGS: 31 16:07:14 -227.568421 1.7920 BFGS: 32 16:07:15 -227.654471 1.1354 BFGS: 33 16:07:15 -227.707718 0.5147 BFGS: 34 16:07:15 -227.735100 0.3608 BFGS: 35 16:07:15 -227.744339 0.3770 BFGS: 36 16:07:16 -227.748723 0.2957 BFGS: 37 16:07:16 -227.751425 0.1904 BFGS: 38 16:07:16 -227.753890 0.0563 BFGS: 39 16:07:16 -227.754528 0.0133 BFGS: 40 16:07:16 -227.754549 0.0053 BFGS: 41 16:07:16 -227.754551 0.0042 BFGS: 42 16:07:17 -227.754552 0.0031 BFGS: 43 16:07:17 -227.754552 0.0015 BFGS: 44 16:07:17 -227.754552 0.0006 BFGS: 45 16:07:18 -227.754552 0.0003 BFGS: 46 16:07:18 -227.754552 0.0001 BFGS: 47 16:07:19 -227.754552 0.0000 BFGS: 48 16:07:19 -227.754552 0.0000 BFGS: 49 16:07:19 -227.754552 0.0000 BFGS: 50 16:07:19 -227.754552 0.0000 BFGS: 51 16:07:20 -227.754552 0.0000 Minimization converged after 51 steps. Maximum force component: 3.358869678670351e-09 eV/Angstrom Maximum stress component: 2.752302309818856e-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] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [1.60283770e-02 7.53645683e-01 0.00000000e+00] [9.83971623e-01 2.46354317e-01 4.85554895e-36] [4.83971623e-01 2.53645683e-01 0.00000000e+00] [5.16028377e-01 7.46354317e-01 2.84914353e-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([[5.162296840691335, -1.1654472818889847e-36, 0.0], [-5.08208525277506e-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] [ 1.83374516e-09 9.39461764e-10 0.00000000e+00] [-1.83374516e-09 -9.39461764e-10 0.00000000e+00] [-1.83374516e-09 9.39461764e-10 0.00000000e+00] [ 1.83374516e-09 -9.39461764e-10 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.29943093e-09 3.35886968e-09 0.00000000e+00] [ 1.29943093e-09 -3.35886968e-09 0.00000000e+00] [ 1.29943093e-09 3.35886968e-09 0.00000000e+00] [-1.29943093e-09 -3.35886968e-09 0.00000000e+00] [ 1.94820354e-09 1.38966203e-09 0.00000000e+00] [-1.94820354e-09 -1.38966203e-09 0.00000000e+00] [-1.94820354e-09 1.38966203e-09 0.00000000e+00] [ 1.94820354e-09 -1.38966203e-09 0.00000000e+00]] stress = [ 1.10452404e-11 2.57285164e-10 2.75230231e-10 0.00000000e+00 0.00000000e+00 -5.00270137e-46] energy per atom = -14.234659527608367 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0