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 12:52:51 -284.783516 7.374661 BFGS: 1 12:52:51 -286.544415 7.453823 BFGS: 2 12:52:52 -287.852219 7.290563 BFGS: 3 12:52:52 -289.032907 7.059081 BFGS: 4 12:52:52 -290.139894 6.792038 BFGS: 5 12:52:52 -291.192084 6.491079 BFGS: 6 12:52:53 -292.198825 6.167462 BFGS: 7 12:52:53 -293.163510 5.817167 BFGS: 8 12:52:53 -294.087313 5.440765 BFGS: 9 12:52:53 -294.970664 5.042567 BFGS: 10 12:52:54 -295.811793 4.613920 BFGS: 11 12:52:54 -296.608745 4.159211 BFGS: 12 12:52:54 -297.358807 3.676052 BFGS: 13 12:52:55 -298.041310 3.262916 BFGS: 14 12:52:55 -298.638013 2.963133 BFGS: 15 12:52:56 -299.151939 2.667347 BFGS: 16 12:52:56 -299.586576 2.379861 BFGS: 17 12:52:56 -299.948549 2.107149 BFGS: 18 12:52:57 -300.246363 1.831036 BFGS: 19 12:52:57 -300.488473 1.555153 BFGS: 20 12:52:57 -300.683336 1.283721 BFGS: 21 12:52:58 -300.840378 1.031669 BFGS: 22 12:52:58 -300.967188 1.044658 BFGS: 23 12:52:58 -301.072923 1.304311 BFGS: 24 12:52:59 -301.163987 1.476881 BFGS: 25 12:52:59 -301.248299 1.582691 BFGS: 26 12:52:59 -301.331320 1.595646 BFGS: 27 12:53:00 -301.415293 1.529989 BFGS: 28 12:53:00 -301.501591 1.373837 BFGS: 29 12:53:01 -301.585832 1.061677 BFGS: 30 12:53:01 -301.649242 0.700316 BFGS: 31 12:53:01 -301.695978 0.315594 BFGS: 32 12:53:02 -301.720475 0.525720 BFGS: 33 12:53:02 -301.731831 0.551079 BFGS: 34 12:53:02 -301.745061 0.464758 BFGS: 35 12:53:03 -301.755519 0.262557 BFGS: 36 12:53:03 -301.761920 0.049109 BFGS: 37 12:53:03 -301.763131 0.028368 BFGS: 38 12:53:04 -301.763233 0.013115 BFGS: 39 12:53:04 -301.763254 0.005836 BFGS: 40 12:53:04 -301.763262 0.003492 BFGS: 41 12:53:05 -301.763265 0.002555 BFGS: 42 12:53:05 -301.763266 0.001490 BFGS: 43 12:53:05 -301.763266 0.000623 BFGS: 44 12:53:06 -301.763266 0.000434 BFGS: 45 12:53:06 -301.763266 0.000312 BFGS: 46 12:53:06 -301.763266 0.000273 BFGS: 47 12:53:07 -301.763266 0.000142 BFGS: 48 12:53:07 -301.763266 0.000039 BFGS: 49 12:53:07 -301.763266 0.000009 BFGS: 50 12:53:08 -301.763266 0.000001 BFGS: 51 12:53:08 -301.763266 0.000000 BFGS: 52 12:53:08 -301.763266 0.000000 BFGS: 53 12:53:09 -301.763266 0.000000 BFGS: 54 12:53:09 -301.763266 0.000000 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