element(s): ['Al', 'Mg', 'Zn'] AFLOW prototype label: A4B2C3_hP18_194_ef_f_h Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'x4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0071', '2.902079', '0.089745926', '0.56560905', '0.13972805', '0.83192642'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Mg', 'Zn'] representative atom coordinates = [[0. 0. 0.08974593] [0.33333333 0.66666667 0.56560905] [0.33333333 0.66666667 0.13972805] [0.83192642 0.66385284 0.25 ]] spacegroup = 194 cell = [[5.0071, 0, 0], [-2.50355, 4.3362757992891, 0], [0, 0, 14.531]] ========================================= Step Time Energy fmax BFGS: 0 13:52:19 -62.881200 5.7214 BFGS: 1 13:52:19 -63.951295 5.8073 BFGS: 2 13:52:19 -64.963871 5.8909 BFGS: 3 13:52:19 -65.917431 5.9833 BFGS: 4 13:52:19 -66.823795 6.0613 BFGS: 5 13:52:19 -67.699990 6.1367 BFGS: 6 13:52:19 -68.558947 6.2120 BFGS: 7 13:52:19 -69.408720 6.2834 BFGS: 8 13:52:19 -70.253730 6.3530 BFGS: 9 13:52:19 -71.096460 6.4245 BFGS: 10 13:52:19 -71.939251 6.4910 BFGS: 11 13:52:19 -72.780994 6.5562 BFGS: 12 13:52:19 -73.621935 6.6193 BFGS: 13 13:52:19 -74.461942 6.6809 BFGS: 14 13:52:19 -75.300889 6.7406 BFGS: 15 13:52:19 -76.138529 6.7976 BFGS: 16 13:52:19 -76.975285 6.8584 BFGS: 17 13:52:19 -77.810158 6.9107 BFGS: 18 13:52:19 -78.642916 6.9602 BFGS: 19 13:52:19 -79.473736 7.5186 BFGS: 20 13:52:19 -80.303030 8.1017 BFGS: 21 13:52:19 -81.129399 8.6914 BFGS: 22 13:52:19 -81.953198 9.2859 BFGS: 23 13:52:19 -82.773785 9.8849 BFGS: 24 13:52:20 -83.591234 10.4887 BFGS: 25 13:52:20 -84.405546 11.0964 BFGS: 26 13:52:20 -85.216937 11.7133 BFGS: 27 13:52:20 -86.025972 12.3267 BFGS: 28 13:52:20 -86.832022 12.9422 BFGS: 29 13:52:20 -87.635290 13.5588 BFGS: 30 13:52:20 -88.436493 14.1733 BFGS: 31 13:52:20 -89.234705 14.7906 BFGS: 32 13:52:20 -90.029961 15.4054 BFGS: 33 13:52:21 -90.822193 16.0168 BFGS: 34 13:52:21 -91.611302 16.6237 BFGS: 35 13:52:21 -92.397160 17.2251 BFGS: 36 13:52:21 -93.179587 17.8196 BFGS: 37 13:52:21 -93.958448 18.4060 BFGS: 38 13:52:21 -94.733430 18.9834 BFGS: 39 13:52:21 -95.504411 19.5504 BFGS: 40 13:52:21 -96.271361 20.1018 BFGS: 41 13:52:21 -97.033199 20.6452 BFGS: 42 13:52:22 -97.789954 21.1747 BFGS: 43 13:52:22 -98.540893 21.6878 BFGS: 44 13:52:22 -99.285609 22.1850 BFGS: 45 13:52:22 -100.023679 22.6639 BFGS: 46 13:52:22 -100.754931 23.1233 BFGS: 47 13:52:22 -101.478310 23.5630 BFGS: 48 13:52:22 -102.193706 23.9770 BFGS: 49 13:52:22 -102.900695 24.3699 BFGS: 50 13:52:22 -103.599641 24.7370 BFGS: 51 13:52:23 -104.290007 25.0795 BFGS: 52 13:52:23 -104.970771 25.3870 BFGS: 53 13:52:23 -105.641684 25.6632 BFGS: 54 13:52:23 -106.302174 25.9014 BFGS: 55 13:52:23 -106.951983 26.0923 BFGS: 56 13:52:23 -107.590626 26.2344 BFGS: 57 13:52:24 -108.217842 26.3168 BFGS: 58 13:52:24 -108.833247 26.3328 BFGS: 59 13:52:24 -109.436359 26.2696 BFGS: 60 13:52:24 -110.027101 26.1127 BFGS: 61 13:52:24 -110.606512 25.8630 BFGS: 62 13:52:24 -111.171269 25.4803 BFGS: 63 13:52:24 -111.722454 24.9471 BFGS: 64 13:52:24 -112.258765 24.2214 BFGS: 65 13:52:25 -112.782902 23.2762 BFGS: 66 13:52:25 -113.297761 22.0100 BFGS: 67 13:52:25 -113.807823 20.4429 BFGS: 68 13:52:25 -114.329044 18.1905 BFGS: 69 13:52:25 -114.863860 15.7313 BFGS: 70 13:52:26 -115.428036 11.3109 BFGS: 71 13:52:26 -115.965761 8.0386 BFGS: 72 13:52:26 -116.337328 5.7311 BFGS: 73 13:52:26 -116.653654 4.1519 BFGS: 74 13:52:26 -116.916506 3.0767 BFGS: 75 13:52:26 -117.124714 2.3882 BFGS: 76 13:52:27 -117.281281 1.7629 BFGS: 77 13:52:27 -117.391048 1.1979 BFGS: 78 13:52:27 -117.459676 0.6916 BFGS: 79 13:52:27 -117.493791 0.6912 BFGS: 80 13:52:27 -117.502697 0.8514 BFGS: 81 13:52:28 -117.507011 0.7996 BFGS: 82 13:52:28 -117.515342 0.4694 BFGS: 83 13:52:28 -117.519034 0.1446 BFGS: 84 13:52:28 -117.520403 0.0853 BFGS: 85 13:52:28 -117.520995 0.0931 BFGS: 86 13:52:29 -117.521472 0.0770 BFGS: 87 13:52:29 -117.521672 0.0309 BFGS: 88 13:52:29 -117.521708 0.0046 BFGS: 89 13:52:29 -117.521710 0.0006 BFGS: 90 13:52:29 -117.521710 0.0002 BFGS: 91 13:52:29 -117.521710 0.0001 BFGS: 92 13:52:30 -117.521710 0.0000 BFGS: 93 13:52:30 -117.521710 0.0000 BFGS: 94 13:52:30 -117.521710 0.0000 BFGS: 95 13:52:30 -117.521710 0.0000 BFGS: 96 13:52:31 -117.521710 0.0000 Minimization converged after 96 steps. Maximum force component: 8.772826227554688e-09 eV/Angstrom Maximum stress component: 2.1793361108015425e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Mg', 'Mg', 'Mg', 'Mg', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 0.00000000e+00 8.94158874e-02] [1.28787777e-33 0.00000000e+00 5.89415887e-01] [2.42886146e-33 0.00000000e+00 9.10584113e-01] [5.56801633e-33 2.41197824e-33 4.10584113e-01] [3.33333333e-01 6.66666667e-01 5.32962022e-01] [6.66666667e-01 3.33333333e-01 3.29620217e-02] [6.66666667e-01 3.33333333e-01 4.67037978e-01] [3.33333333e-01 6.66666667e-01 9.67037978e-01] [3.33333333e-01 6.66666667e-01 1.52838769e-01] [6.66666667e-01 3.33333333e-01 6.52838769e-01] [6.66666667e-01 3.33333333e-01 8.47161231e-01] [3.33333333e-01 6.66666667e-01 3.47161231e-01] [8.32725802e-01 6.65451604e-01 2.50000000e-01] [3.34548396e-01 1.67274198e-01 2.50000000e-01] [8.32725802e-01 1.67274198e-01 2.50000000e-01] [1.67274198e-01 3.34548396e-01 7.50000000e-01] [6.65451604e-01 8.32725802e-01 7.50000000e-01] [1.67274198e-01 8.32725802e-01 7.50000000e-01]] cellpar = Cell([[4.054928536100649, 1.210195750827999e-17, -9.270398472214515e-35], [-2.0274642680503243, 3.5116711227935915, -1.863180754304139e-34], [-5.827362139609041e-35, -1.915857201786573e-34, 12.78482255948289]]) forces = [[-1.06625820e-30 1.84681337e-30 3.72311614e-09] [-9.32975924e-31 -1.15425836e-30 3.72311614e-09] [ 7.99693649e-31 -4.61703343e-31 -3.72311614e-09] [-1.06625820e-30 5.57892140e-44 -3.72311614e-09] [-3.19877460e-30 1.84681337e-30 -7.47224304e-09] [ 2.66564550e-30 -9.23406687e-31 -7.47224304e-09] [ 3.06549232e-30 -1.61596170e-30 7.47224304e-09] [-2.66564550e-30 9.23406687e-31 7.47224304e-09] [-2.49904265e-31 -3.75133967e-31 -8.77282623e-09] [-1.06625820e-30 1.84681337e-30 -8.77282623e-09] [-1.59938730e-30 -1.31469111e-43 8.77282623e-09] [ 2.26579867e-30 -5.77129179e-31 8.77282623e-09] [-4.62777667e-27 7.14993435e-10 -4.73727650e-44] [-6.19202478e-10 -3.57496717e-10 3.78426214e-44] [ 6.19202478e-10 -3.57496717e-10 -2.10113473e-31] [ 4.62777667e-27 -7.14993435e-10 4.73727650e-44] [ 6.19202478e-10 3.57496717e-10 -3.78426214e-44] [-6.19202478e-10 3.57496717e-10 -9.53014361e-45]] stress = [-2.08526461e-10 -2.08526461e-10 2.17933611e-10 -1.46423454e-33 -2.53612861e-33 9.99251205e-26] energy per atom = -6.528983903905255 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0