element(s): ['Al', 'Pd'] AFLOW prototype label: AB5_oP24_62_c_5c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.8451', '0.3703147', '0.75421158', '0.082272996', '0.11911481', '0.2960876', '0.78786714', '0.0414814', '0.78580356', '0.33887903', '0.45906783', '0.069998985', '0.4296433', '0.31584445', '0.11759371'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd'] representative atom coordinates = [[0.082273 0.25 0.11911481] [0.2960876 0.25 0.78786714] [0.0414814 0.25 0.78580356] [0.33887903 0.25 0.45906783] [0.06999898 0.25 0.4296433 ] [0.31584445 0.25 0.11759371]] spacegroup = 62 cell = [[10.8451, 0, 0], [0, 4.0161, 0], [0, 0, 8.1795]] ========================================= Step Time Energy fmax BFGS: 0 09:25:44 -284.783516 7.3747 BFGS: 1 09:25:44 -286.544415 7.4538 BFGS: 2 09:25:44 -287.852219 7.2906 BFGS: 3 09:25:44 -289.032907 7.0591 BFGS: 4 09:25:44 -290.139894 6.7920 BFGS: 5 09:25:44 -291.192084 6.4911 BFGS: 6 09:25:44 -292.198825 6.1675 BFGS: 7 09:25:44 -293.163510 5.8172 BFGS: 8 09:25:44 -294.087313 5.4408 BFGS: 9 09:25:44 -294.970664 5.0426 BFGS: 10 09:25:44 -295.811793 4.6139 BFGS: 11 09:25:44 -296.608745 4.1592 BFGS: 12 09:25:44 -297.358807 3.6761 BFGS: 13 09:25:44 -298.041310 3.2629 BFGS: 14 09:25:44 -298.638013 2.9631 BFGS: 15 09:25:44 -299.151939 2.6673 BFGS: 16 09:25:45 -299.586576 2.3799 BFGS: 17 09:25:45 -299.948549 2.1071 BFGS: 18 09:25:45 -300.246363 1.8310 BFGS: 19 09:25:45 -300.488473 1.5552 BFGS: 20 09:25:45 -300.683336 1.2837 BFGS: 21 09:25:45 -300.840378 1.0317 BFGS: 22 09:25:45 -300.967188 1.0447 BFGS: 23 09:25:45 -301.072923 1.3043 BFGS: 24 09:25:45 -301.163987 1.4769 BFGS: 25 09:25:45 -301.248299 1.5827 BFGS: 26 09:25:45 -301.331320 1.5956 BFGS: 27 09:25:46 -301.415293 1.5300 BFGS: 28 09:25:46 -301.501591 1.3738 BFGS: 29 09:25:46 -301.585832 1.0617 BFGS: 30 09:25:46 -301.649242 0.7003 BFGS: 31 09:25:46 -301.695978 0.3156 BFGS: 32 09:25:46 -301.720475 0.5257 BFGS: 33 09:25:46 -301.731831 0.5511 BFGS: 34 09:25:46 -301.745061 0.4648 BFGS: 35 09:25:46 -301.755519 0.2626 BFGS: 36 09:25:46 -301.761920 0.0491 BFGS: 37 09:25:46 -301.763131 0.0284 BFGS: 38 09:25:46 -301.763233 0.0131 BFGS: 39 09:25:46 -301.763254 0.0058 BFGS: 40 09:25:46 -301.763262 0.0035 BFGS: 41 09:25:46 -301.763265 0.0026 BFGS: 42 09:25:46 -301.763266 0.0015 BFGS: 43 09:25:46 -301.763266 0.0006 BFGS: 44 09:25:47 -301.763266 0.0004 BFGS: 45 09:25:47 -301.763266 0.0003 BFGS: 46 09:25:47 -301.763266 0.0003 BFGS: 47 09:25:47 -301.763266 0.0001 BFGS: 48 09:25:47 -301.763266 0.0000 BFGS: 49 09:25:47 -301.763266 0.0000 BFGS: 50 09:25:47 -301.763266 0.0000 BFGS: 51 09:25:47 -301.763266 0.0000 BFGS: 52 09:25:47 -301.763266 0.0000 BFGS: 53 09:25:47 -301.763266 0.0000 BFGS: 54 09:25:47 -301.763266 0.0000 Minimization converged after 54 steps. Maximum force component: 6.053610396097062e-09 eV/Angstrom Maximum stress component: 1.0331530495289485e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd'] basis = [[0.06115962 0.25 0.08205794] [0.43884038 0.75 0.58205794] [0.93884038 0.75 0.91794206] [0.56115962 0.25 0.41794206] [0.31143827 0.25 0.75244434] [0.18856173 0.75 0.25244434] [0.68856173 0.75 0.24755566] [0.81143827 0.25 0.74755566] [0.05780747 0.25 0.75983649] [0.44219253 0.75 0.25983649] [0.94219253 0.75 0.24016351] [0.55780747 0.25 0.74016351] [0.32046943 0.25 0.4245203 ] [0.17953057 0.75 0.9245203 ] [0.67953057 0.75 0.5754797 ] [0.82046943 0.25 0.0754797 ] [0.06359103 0.25 0.41516064] [0.43640897 0.75 0.91516064] [0.93640897 0.75 0.58483936] [0.56359103 0.25 0.08483936] [0.31021786 0.25 0.08746569] [0.18978214 0.75 0.58746569] [0.68978214 0.75 0.91253431] [0.81021786 0.25 0.41253431]] cellpar = Cell([[10.597108237221441, 8.996476045319706e-36, 0.0], [-1.5097749806495377e-35, 3.7571505976818917, 0.0], [0.0, 0.0, 7.9545949103076445]]) forces = [[-1.54882510e-10 -1.48193461e-30 3.12841013e-10] [ 1.54882510e-10 -1.48193461e-30 3.12841013e-10] [ 1.54882510e-10 1.48193461e-30 -3.12841013e-10] [-1.54882510e-10 -1.31488399e-46 -3.12841013e-10] [ 1.41446397e-09 -1.48193461e-30 -1.77390085e-09] [-1.41446397e-09 -4.44580383e-30 -1.77390085e-09] [-1.41446397e-09 -1.20081733e-45 1.77390085e-09] [ 1.41446397e-09 -1.48193461e-30 1.77390085e-09] [-1.58737764e-09 -1.34761339e-45 6.42065966e-10] [ 1.58737764e-09 1.48193461e-30 6.42065966e-10] [ 1.58737764e-09 2.96386922e-30 -6.42065966e-10] [-1.58737764e-09 -1.48193461e-30 -6.42065966e-10] [-2.28060134e-09 4.44580383e-30 3.63647812e-10] [ 2.28060134e-09 1.48193461e-30 3.63647812e-10] [ 2.28060134e-09 4.44580383e-30 -3.63647812e-10] [-2.28060134e-09 -1.48193461e-30 -3.63647812e-10] [ 6.05361040e-09 5.13924740e-45 -2.16599710e-09] [-6.05361040e-09 2.22290192e-30 -2.16599710e-09] [-6.05361040e-09 -5.13924740e-45 2.16599710e-09] [ 6.05361040e-09 4.44580383e-30 2.16599710e-09] [-2.55104476e-09 -2.96386922e-30 2.19622991e-09] [ 2.55104476e-09 -2.96386922e-30 2.19622991e-09] [ 2.55104476e-09 2.96386922e-30 -2.19622991e-09] [-2.55104476e-09 2.96386922e-30 -2.19622991e-09]] stress = [-1.44152196e-12 2.85522888e-11 1.03315305e-10 0.00000000e+00 0.00000000e+00 -1.23832453e-33] energy per atom = -12.573469408972706 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0