element(s): ['Al', 'Fe', 'Mg', 'Si'] AFLOW prototype label: A8BC3D6_hP18_189_agh_b_f_i Parameter names: ['a', 'c/a', 'x3', 'x4', 'z5', 'x6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.7492', '1.1286671', '0.57107309', '0.64523169', '0.28642639', '0.24286249', '0.26742212'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Fe', 'Mg', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.64523169 0. 0.5 ] [0.33333333 0.66666667 0.28642639] [0. 0. 0.5 ] [0.57107309 0. 0. ] [0.24286249 0. 0.26742212]] spacegroup = 189 cell = [[6.7492, 0, 0], [-3.3746, 5.8449786552219, 0], [0, 0, 7.6176]] ========================================= Step Time Energy fmax BFGS: 0 14:05:41 -150.869809 11.4885 BFGS: 1 14:05:41 -153.451747 11.7179 BFGS: 2 14:05:41 -155.897554 11.8703 BFGS: 3 14:05:42 -158.295826 11.9845 BFGS: 4 14:05:42 -160.657459 12.0696 BFGS: 5 14:05:42 -162.977404 12.1253 BFGS: 6 14:05:42 -165.244975 12.1506 BFGS: 7 14:05:42 -167.448346 12.1435 BFGS: 8 14:05:42 -169.577691 12.1065 BFGS: 9 14:05:42 -171.628549 12.0462 BFGS: 10 14:05:42 -173.602032 11.9567 BFGS: 11 14:05:42 -175.507696 11.8524 BFGS: 12 14:05:43 -177.352796 11.7251 BFGS: 13 14:05:43 -179.150100 11.5850 BFGS: 14 14:05:43 -180.908528 11.4306 BFGS: 15 14:05:43 -182.636090 11.2547 BFGS: 16 14:05:43 -184.339510 11.0681 BFGS: 17 14:05:43 -186.023082 10.8579 BFGS: 18 14:05:44 -187.687325 10.6306 BFGS: 19 14:05:44 -189.296404 10.3880 BFGS: 20 14:05:44 -190.847598 10.1359 BFGS: 21 14:05:44 -192.338783 9.8763 BFGS: 22 14:05:44 -193.768548 9.6174 BFGS: 23 14:05:44 -195.137657 9.3505 BFGS: 24 14:05:44 -196.447840 9.0924 BFGS: 25 14:05:45 -197.704950 8.8394 BFGS: 26 14:05:45 -198.915424 8.5975 BFGS: 27 14:05:45 -200.089486 8.3678 BFGS: 28 14:05:45 -201.237472 8.1536 BFGS: 29 14:05:45 -202.367472 7.9500 BFGS: 30 14:05:45 -203.487207 7.7634 BFGS: 31 14:05:45 -204.605811 7.5775 BFGS: 32 14:05:45 -205.726202 7.3903 BFGS: 33 14:05:45 -206.850537 7.2425 BFGS: 34 14:05:45 -207.979558 7.1262 BFGS: 35 14:05:46 -209.114497 6.9887 BFGS: 36 14:05:46 -210.255506 6.8381 BFGS: 37 14:05:46 -211.403532 6.6735 BFGS: 38 14:05:46 -212.555707 6.5019 BFGS: 39 14:05:46 -213.709227 6.2898 BFGS: 40 14:05:46 -214.866296 6.0521 BFGS: 41 14:05:47 -216.026048 5.7814 BFGS: 42 14:05:47 -217.184134 5.4863 BFGS: 43 14:05:47 -218.336926 5.1525 BFGS: 44 14:05:47 -219.480157 4.7678 BFGS: 45 14:05:47 -220.581157 4.3419 BFGS: 46 14:05:48 -221.617207 3.9430 BFGS: 47 14:05:48 -222.578183 3.8595 BFGS: 48 14:05:48 -223.454723 3.7296 BFGS: 49 14:05:48 -224.237251 3.5512 BFGS: 50 14:05:49 -224.916117 3.3075 BFGS: 51 14:05:49 -225.481205 2.9988 BFGS: 52 14:05:49 -225.922331 2.6105 BFGS: 53 14:05:49 -226.232338 2.1272 BFGS: 54 14:05:49 -226.408420 1.5219 BFGS: 55 14:05:49 -226.462747 1.3108 BFGS: 56 14:05:50 -226.482229 1.2364 BFGS: 57 14:05:50 -226.537258 1.0412 BFGS: 58 14:05:50 -226.573212 1.3394 BFGS: 59 14:05:50 -226.607646 1.5131 BFGS: 60 14:05:50 -226.645823 1.6177 BFGS: 61 14:05:50 -226.687869 1.6913 BFGS: 62 14:05:51 -226.732930 1.8687 BFGS: 63 14:05:51 -226.780065 2.1540 BFGS: 64 14:05:51 -226.828828 2.4268 BFGS: 65 14:05:51 -226.878045 2.6965 BFGS: 66 14:05:51 -226.927847 2.9531 BFGS: 67 14:05:52 -226.977810 3.2098 BFGS: 68 14:05:52 -227.027981 3.4567 BFGS: 69 14:05:52 -227.078115 3.6979 BFGS: 70 14:05:52 -227.127962 3.9299 BFGS: 71 14:05:52 -227.177573 4.1561 BFGS: 72 14:05:52 -227.226690 4.3700 BFGS: 73 14:05:53 -227.275470 4.5667 BFGS: 74 14:05:53 -227.323918 4.7583 BFGS: 75 14:05:53 -227.370574 4.9395 BFGS: 76 14:05:53 -227.416402 5.1075 BFGS: 77 14:05:53 -227.461386 5.2616 BFGS: 78 14:05:53 -227.505384 5.4009 BFGS: 79 14:05:53 -227.548738 5.5236 BFGS: 80 14:05:54 -227.591747 5.6282 BFGS: 81 14:05:54 -227.635255 5.7118 BFGS: 82 14:05:54 -227.680538 5.7713 BFGS: 83 14:05:54 -227.729636 5.8026 BFGS: 84 14:05:55 -227.785687 5.8001 BFGS: 85 14:05:55 -227.853277 5.7563 BFGS: 86 14:05:55 -227.939003 5.6612 BFGS: 87 14:05:55 -228.051963 5.5239 BFGS: 88 14:05:56 -228.204516 5.6713 BFGS: 89 14:05:56 -228.413353 5.7891 BFGS: 90 14:05:56 -228.697534 5.8314 BFGS: 91 14:05:56 -229.090948 5.7680 BFGS: 92 14:05:57 -229.611612 6.1280 BFGS: 93 14:05:57 -230.226895 6.4389 BFGS: 94 14:05:57 -230.767462 6.3381 BFGS: 95 14:05:57 -231.275049 5.7746 BFGS: 96 14:05:57 -231.711808 4.8997 BFGS: 97 14:05:58 -232.087222 3.3938 BFGS: 98 14:05:58 -232.293214 1.9756 BFGS: 99 14:05:58 -232.348735 0.8346 BFGS: 100 14:05:58 -232.373183 0.7636 BFGS: 101 14:05:58 -232.401253 0.6629 BFGS: 102 14:05:59 -232.435781 0.7566 BFGS: 103 14:05:59 -232.454943 0.7412 BFGS: 104 14:05:59 -232.488216 0.4851 BFGS: 105 14:05:59 -232.506349 0.3776 BFGS: 106 14:05:59 -232.519225 0.3680 BFGS: 107 14:06:00 -232.528569 0.2747 BFGS: 108 14:06:00 -232.534536 0.1088 BFGS: 109 14:06:00 -232.535813 0.0265 BFGS: 110 14:06:00 -232.535922 0.0103 BFGS: 111 14:06:01 -232.535930 0.0052 BFGS: 112 14:06:01 -232.535932 0.0017 BFGS: 113 14:06:01 -232.535932 0.0002 BFGS: 114 14:06:01 -232.535932 0.0000 BFGS: 115 14:06:01 -232.535932 0.0000 BFGS: 116 14:06:01 -232.535932 0.0000 BFGS: 117 14:06:01 -232.535932 0.0000 BFGS: 118 14:06:01 -232.535932 0.0000 Minimization converged after 118 steps. Maximum force component: 1.4605049078522322e-09 eV/Angstrom Maximum stress component: 4.0356534007161645e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Fe', 'Mg', 'Mg', 'Mg', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.32377016e-01 2.33398247e-32 5.00000000e-01] [1.00000000e+00 5.32377016e-01 5.00000000e-01] [4.67622984e-01 4.67622984e-01 5.00000000e-01] [3.33333333e-01 6.66666667e-01 2.61926378e-01] [3.33333333e-01 6.66666667e-01 7.38073622e-01] [6.66666667e-01 3.33333333e-01 7.38073622e-01] [6.66666667e-01 3.33333333e-01 2.61926378e-01] [1.33937580e-51 0.00000000e+00 5.00000000e-01] [5.46256230e-01 0.00000000e+00 5.90537373e-36] [1.00000000e+00 5.46256230e-01 0.00000000e+00] [4.53743770e-01 4.53743770e-01 0.00000000e+00] [2.28933502e-01 0.00000000e+00 2.48923655e-01] [1.00000000e+00 2.28933502e-01 2.48923655e-01] [7.71066498e-01 7.71066498e-01 2.48923655e-01] [2.28933502e-01 0.00000000e+00 7.51076345e-01] [1.00000000e+00 2.28933502e-01 7.51076345e-01] [7.71066498e-01 7.71066498e-01 7.51076345e-01]] cellpar = Cell([[5.487707751750006, 4.008040497122937e-17, -5.194916674256469e-36], [-2.743853875875003, 4.752494321560276, -4.177920582293829e-36], [8.30908915776235e-36, 2.2360884777743589e-35, 7.400342074084388]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-9.56872224e-10 -6.98867869e-27 9.05819278e-46] [ 4.78436112e-10 -8.28675654e-10 7.28489260e-46] [ 4.78436112e-10 8.28675654e-10 -1.63430854e-45] [-5.77205081e-30 -4.45522099e-45 -1.46050491e-09] [-5.77205081e-30 4.37090668e-45 1.46050491e-09] [ 2.88602540e-30 -4.99874263e-30 1.46050491e-09] [ 2.88602540e-30 -4.99874263e-30 -1.46050491e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 8.13443161e-10 5.93674629e-27 -7.70042726e-46] [-4.06721580e-10 7.04462442e-10 -6.19293351e-46] [-4.06721580e-10 -7.04462442e-10 1.38933608e-45] [-1.19960533e-09 -8.75152367e-27 1.03280152e-09] [ 5.99802666e-10 -1.03888869e-09 1.03280152e-09] [ 5.99802666e-10 1.03888869e-09 1.03280152e-09] [-1.19960533e-09 -8.77151864e-27 -1.03280152e-09] [ 5.99802666e-10 -1.03888869e-09 -1.03280152e-09] [ 5.99802666e-10 1.03888869e-09 -1.03280152e-09]] stress = [-2.44346941e-11 -2.44346941e-11 4.03565340e-11 2.11649422e-46 9.34495437e-47 5.10705153e-27] energy per atom = -12.918662875388481 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0