element(s): ['Al', 'Co'] AFLOW prototype label: A9B2_mP22_14_a4e_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.4146', '0.82412423', '0.91583286', '148.617', '0.35885633', '0.019535541', '0.71865394', '0.16230259', '0.30015505', '0.30322891', '0.1340445', '0.65929562', '0.24118451', '0.46586215', '0.12841632', '0.36267522', '0.34486289', '0.69610656', '0.69561547'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Co'] representative atom coordinates = [[0. 0. 0. ] [0.64114367 0.01953554 0.64020239] [0.83769741 0.30015505 0.85907368] [0.8659555 0.65929562 0.89285999] [0.53413785 0.12841632 0.10318693] [0.65513711 0.69610656 0.64924742]] spacegroup = 14 cell = [[4.9375, 0, 0], [0, 7.7588, 0], [1.021410746173, 0, 8.5614866073365]] ========================================= Step Time Energy fmax BFGS: 0 14:39:00 -78.814568 0.998152 BFGS: 1 14:39:00 -78.900578 0.973801 BFGS: 2 14:39:00 -79.139487 0.895647 BFGS: 3 14:39:00 -79.307954 0.830486 BFGS: 4 14:39:00 -79.426574 0.768807 BFGS: 5 14:39:00 -79.513145 0.710267 BFGS: 6 14:39:00 -79.582164 0.654429 BFGS: 7 14:39:00 -79.643649 0.600784 BFGS: 8 14:39:00 -79.703070 0.548846 BFGS: 9 14:39:00 -79.762648 0.501266 BFGS: 10 14:39:00 -79.822780 0.505419 BFGS: 11 14:39:01 -79.882947 0.491385 BFGS: 12 14:39:01 -79.942132 0.461795 BFGS: 13 14:39:01 -79.999044 0.418797 BFGS: 14 14:39:01 -80.052244 0.364100 BFGS: 15 14:39:01 -80.100240 0.298951 BFGS: 16 14:39:01 -80.141557 0.233839 BFGS: 17 14:39:01 -80.174816 0.229851 BFGS: 18 14:39:01 -80.198912 0.216351 BFGS: 19 14:39:01 -80.211745 0.194162 BFGS: 20 14:39:01 -80.222150 0.166899 BFGS: 21 14:39:01 -80.237573 0.157760 BFGS: 22 14:39:01 -80.248162 0.128556 BFGS: 23 14:39:01 -80.256202 0.102579 BFGS: 24 14:39:01 -80.261762 0.084804 BFGS: 25 14:39:01 -80.265816 0.076092 BFGS: 26 14:39:01 -80.268801 0.067663 BFGS: 27 14:39:02 -80.271753 0.059899 BFGS: 28 14:39:02 -80.275473 0.049079 BFGS: 29 14:39:02 -80.279098 0.053934 BFGS: 30 14:39:02 -80.281128 0.058567 BFGS: 31 14:39:02 -80.282087 0.052858 BFGS: 32 14:39:02 -80.282913 0.042101 BFGS: 33 14:39:02 -80.283934 0.035072 BFGS: 34 14:39:02 -80.284817 0.029366 BFGS: 35 14:39:03 -80.285217 0.021530 BFGS: 36 14:39:03 -80.285363 0.018977 BFGS: 37 14:39:03 -80.285509 0.020681 BFGS: 38 14:39:03 -80.285757 0.022041 BFGS: 39 14:39:03 -80.286032 0.021426 BFGS: 40 14:39:03 -80.286222 0.019951 BFGS: 41 14:39:04 -80.286324 0.018291 BFGS: 42 14:39:04 -80.286415 0.019849 BFGS: 43 14:39:04 -80.286538 0.020515 BFGS: 44 14:39:04 -80.286666 0.019307 BFGS: 45 14:39:04 -80.286763 0.016841 BFGS: 46 14:39:04 -80.286841 0.016616 BFGS: 47 14:39:05 -80.286951 0.017339 BFGS: 48 14:39:05 -80.287126 0.017339 BFGS: 49 14:39:05 -80.287336 0.015708 BFGS: 50 14:39:05 -80.287501 0.019593 BFGS: 51 14:39:05 -80.287617 0.020500 BFGS: 52 14:39:05 -80.287761 0.019625 BFGS: 53 14:39:06 -80.288040 0.019913 BFGS: 54 14:39:06 -80.288530 0.022801 BFGS: 55 14:39:06 -80.289135 0.030086 BFGS: 56 14:39:06 -80.289567 0.030647 BFGS: 57 14:39:06 -80.289780 0.024710 BFGS: 58 14:39:06 -80.289943 0.020520 BFGS: 59 14:39:06 -80.290177 0.017434 BFGS: 60 14:39:06 -80.290429 0.016053 BFGS: 61 14:39:07 -80.290577 0.012931 BFGS: 62 14:39:07 -80.290628 0.010735 BFGS: 63 14:39:07 -80.290658 0.009631 BFGS: 64 14:39:07 -80.290712 0.011188 BFGS: 65 14:39:07 -80.290786 0.012248 BFGS: 66 14:39:07 -80.290849 0.011681 BFGS: 67 14:39:07 -80.290876 0.010220 BFGS: 68 14:39:07 -80.290888 0.010706 BFGS: 69 14:39:07 -80.290906 0.011233 BFGS: 70 14:39:07 -80.290945 0.011608 BFGS: 71 14:39:07 -80.291013 0.011206 BFGS: 72 14:39:08 -80.291096 0.009730 BFGS: 73 14:39:08 -80.291153 0.007697 BFGS: 74 14:39:08 -80.291178 0.007949 BFGS: 75 14:39:08 -80.291199 0.007999 BFGS: 76 14:39:08 -80.291237 0.008443 BFGS: 77 14:39:08 -80.291294 0.008319 BFGS: 78 14:39:08 -80.291354 0.009888 BFGS: 79 14:39:08 -80.291391 0.010616 BFGS: 80 14:39:08 -80.291413 0.009474 BFGS: 81 14:39:08 -80.291438 0.007527 BFGS: 82 14:39:08 -80.291477 0.007556 BFGS: 83 14:39:08 -80.291521 0.006382 BFGS: 84 14:39:08 -80.291548 0.005799 BFGS: 85 14:39:08 -80.291560 0.006019 BFGS: 86 14:39:08 -80.291572 0.005708 BFGS: 87 14:39:08 -80.291597 0.005350 BFGS: 88 14:39:08 -80.291642 0.006247 BFGS: 89 14:39:09 -80.291709 0.009224 BFGS: 90 14:39:09 -80.291779 0.011999 BFGS: 91 14:39:09 -80.291844 0.013524 BFGS: 92 14:39:09 -80.291927 0.017450 BFGS: 93 14:39:09 -80.292079 0.021270 BFGS: 94 14:39:09 -80.292336 0.022478 BFGS: 95 14:39:09 -80.292624 0.016800 BFGS: 96 14:39:09 -80.292789 0.009695 BFGS: 97 14:39:09 -80.292833 0.008432 BFGS: 98 14:39:09 -80.292849 0.008620 BFGS: 99 14:39:09 -80.292880 0.008752 BFGS: 100 14:39:09 -80.292946 0.008907 BFGS: 101 14:39:10 -80.293060 0.008326 BFGS: 102 14:39:10 -80.293176 0.006551 BFGS: 103 14:39:10 -80.293229 0.004965 BFGS: 104 14:39:10 -80.293239 0.004484 BFGS: 105 14:39:10 -80.293241 0.004466 BFGS: 106 14:39:10 -80.293243 0.004453 BFGS: 107 14:39:10 -80.293249 0.004384 BFGS: 108 14:39:10 -80.293263 0.004144 BFGS: 109 14:39:10 -80.293287 0.003539 BFGS: 110 14:39:10 -80.293315 0.002756 BFGS: 111 14:39:10 -80.293329 0.002013 BFGS: 112 14:39:10 -80.293333 0.001709 BFGS: 113 14:39:10 -80.293333 0.001758 BFGS: 114 14:39:10 -80.293334 0.001809 BFGS: 115 14:39:10 -80.293337 0.001850 BFGS: 116 14:39:10 -80.293342 0.001783 BFGS: 117 14:39:10 -80.293351 0.001794 BFGS: 118 14:39:11 -80.293362 0.001376 BFGS: 119 14:39:11 -80.293366 0.000518 BFGS: 120 14:39:11 -80.293367 0.000092 BFGS: 121 14:39:11 -80.293367 0.000008 BFGS: 122 14:39:11 -80.293367 0.000001 BFGS: 123 14:39:11 -80.293367 0.000000 BFGS: 124 14:39:11 -80.293367 0.000000 BFGS: 125 14:39:11 -80.293367 0.000000 Minimization converged after 125 steps. Maximum force component: 2.9689266064542858e-09 eV/Angstrom Maximum stress component: 1.1145692446707295e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Co', 'Co', 'Co', 'Co'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.99602400e-16 5.00000000e-01 5.00000000e-01] [6.30524676e-01 2.27667368e-02 6.33011317e-01] [3.69475324e-01 5.22766737e-01 8.66988683e-01] [3.69475324e-01 9.77233263e-01 3.66988683e-01] [6.30524676e-01 4.77233263e-01 1.33011317e-01] [8.54758674e-01 3.13594392e-01 8.53525394e-01] [1.45241326e-01 8.13594392e-01 6.46474606e-01] [1.45241326e-01 6.86405608e-01 1.46474606e-01] [8.54758674e-01 1.86405608e-01 3.53525394e-01] [8.88344033e-01 6.65470786e-01 8.87834423e-01] [1.11655967e-01 1.65470786e-01 6.12165577e-01] [1.11655967e-01 3.34529214e-01 1.12165577e-01] [8.88344033e-01 8.34529214e-01 3.87834423e-01] [5.39503193e-01 1.30419784e-01 1.11887635e-01] [4.60496807e-01 6.30419784e-01 3.88112365e-01] [4.60496807e-01 8.69580216e-01 8.88112365e-01] [5.39503193e-01 3.69580216e-01 6.11887635e-01] [6.39615518e-01 6.92786627e-01 6.43894638e-01] [3.60384482e-01 1.92786627e-01 8.56105362e-01] [3.60384482e-01 3.07213373e-01 3.56105362e-01] [6.39615518e-01 8.07213373e-01 1.43894638e-01]] cellpar = Cell([[5.007556974429714, -4.2349505727175844e-19, -0.057644892063105996], [-6.393399090266174e-19, 8.093358283911403, 6.2461843753570255e-18], [0.9332175840085618, 6.825064027004381e-18, 9.039135418861449]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.83356876e-10 -3.94708305e-10 -2.75716863e-09] [ 2.83356876e-10 -3.94708305e-10 2.75716863e-09] [ 2.83356876e-10 3.94708305e-10 2.75716863e-09] [-2.83356876e-10 3.94708305e-10 -2.75716863e-09] [-2.86847729e-09 6.34052289e-10 9.05317452e-10] [ 2.86847729e-09 6.34052289e-10 -9.05317452e-10] [ 2.86847729e-09 -6.34052289e-10 -9.05317452e-10] [-2.86847729e-09 -6.34052289e-10 9.05317452e-10] [-2.06600549e-09 -9.86715573e-10 2.34716181e-09] [ 2.06600549e-09 -9.86715573e-10 -2.34716181e-09] [ 2.06600549e-09 9.86715573e-10 -2.34716181e-09] [-2.06600549e-09 9.86715573e-10 2.34716181e-09] [ 2.15985711e-09 -7.19528617e-10 -1.04195735e-09] [-2.15985711e-09 -7.19528617e-10 1.04195735e-09] [-2.15985711e-09 7.19528617e-10 1.04195735e-09] [ 2.15985711e-09 7.19528617e-10 -1.04195735e-09] [ 9.20265555e-10 -5.39106622e-10 -2.96892661e-09] [-9.20265555e-10 -5.39106622e-10 2.96892661e-09] [-9.20265555e-10 5.39106622e-10 2.96892661e-09] [ 9.20265555e-10 5.39106622e-10 -2.96892661e-09]] stress = [ 1.11456924e-10 9.57051296e-11 2.67094182e-11 -2.90716761e-31 -2.05366393e-11 -1.08460582e-29] energy per atom = -3.6496985140615483 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0