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 16:42:35 -62.881200 5.721442 BFGS: 1 16:42:35 -63.951295 5.807302 BFGS: 2 16:42:36 -64.963871 5.890859 BFGS: 3 16:42:36 -65.917431 5.983307 BFGS: 4 16:42:36 -66.823795 6.061282 BFGS: 5 16:42:36 -67.699990 6.136697 BFGS: 6 16:42:37 -68.558947 6.212018 BFGS: 7 16:42:37 -69.408720 6.283389 BFGS: 8 16:42:37 -70.253730 6.353034 BFGS: 9 16:42:37 -71.096460 6.424508 BFGS: 10 16:42:37 -71.939251 6.491029 BFGS: 11 16:42:38 -72.780994 6.556157 BFGS: 12 16:42:38 -73.621935 6.619282 BFGS: 13 16:42:39 -74.461942 6.680923 BFGS: 14 16:42:39 -75.300889 6.740553 BFGS: 15 16:42:40 -76.138529 6.797618 BFGS: 16 16:42:40 -76.975285 6.858443 BFGS: 17 16:42:41 -77.810158 6.910700 BFGS: 18 16:42:41 -78.642916 6.960211 BFGS: 19 16:42:42 -79.473736 7.518608 BFGS: 20 16:42:42 -80.303030 8.101694 BFGS: 21 16:42:42 -81.129399 8.691414 BFGS: 22 16:42:43 -81.953198 9.285895 BFGS: 23 16:42:43 -82.773785 9.884923 BFGS: 24 16:42:44 -83.591234 10.488673 BFGS: 25 16:42:44 -84.405546 11.096423 BFGS: 26 16:42:45 -85.216937 11.713282 BFGS: 27 16:42:46 -86.025972 12.326749 BFGS: 28 16:42:46 -86.832022 12.942205 BFGS: 29 16:42:47 -87.635290 13.558750 BFGS: 30 16:42:47 -88.436493 14.173345 BFGS: 31 16:42:48 -89.234705 14.790594 BFGS: 32 16:42:49 -90.029961 15.405382 BFGS: 33 16:42:50 -90.822193 16.016790 BFGS: 34 16:42:50 -91.611302 16.623747 BFGS: 35 16:42:51 -92.397160 17.225093 BFGS: 36 16:42:51 -93.179587 17.819632 BFGS: 37 16:42:52 -93.958448 18.406014 BFGS: 38 16:42:52 -94.733430 18.983430 BFGS: 39 16:42:52 -95.504411 19.550359 BFGS: 40 16:42:53 -96.271361 20.101792 BFGS: 41 16:42:54 -97.033199 20.645206 BFGS: 42 16:42:54 -97.789954 21.174725 BFGS: 43 16:42:55 -98.540893 21.687803 BFGS: 44 16:42:55 -99.285609 22.184964 BFGS: 45 16:42:56 -100.023679 22.663914 BFGS: 46 16:42:56 -100.754931 23.123336 BFGS: 47 16:42:57 -101.478310 23.562962 BFGS: 48 16:42:57 -102.193706 23.976987 BFGS: 49 16:42:57 -102.900695 24.369870 BFGS: 50 16:42:58 -103.599641 24.736983 BFGS: 51 16:42:58 -104.290007 25.079482 BFGS: 52 16:42:59 -104.970771 25.387018 BFGS: 53 16:42:59 -105.641684 25.663194 BFGS: 54 16:43:00 -106.302174 25.901413 BFGS: 55 16:43:01 -106.951983 26.092255 BFGS: 56 16:43:01 -107.590626 26.234414 BFGS: 57 16:43:02 -108.217842 26.316756 BFGS: 58 16:43:02 -108.833247 26.332779 BFGS: 59 16:43:03 -109.436359 26.269585 BFGS: 60 16:43:03 -110.027101 26.112660 BFGS: 61 16:43:04 -110.606512 25.863011 BFGS: 62 16:43:05 -111.171269 25.480252 BFGS: 63 16:43:05 -111.722454 24.947085 BFGS: 64 16:43:06 -112.258765 24.221382 BFGS: 65 16:43:06 -112.782902 23.276216 BFGS: 66 16:43:06 -113.297761 22.009998 BFGS: 67 16:43:07 -113.807823 20.442904 BFGS: 68 16:43:07 -114.329044 18.190503 BFGS: 69 16:43:07 -114.863860 15.731270 BFGS: 70 16:43:08 -115.428036 11.310927 BFGS: 71 16:43:08 -115.965761 8.038603 BFGS: 72 16:43:09 -116.337328 5.731114 BFGS: 73 16:43:09 -116.653654 4.151922 BFGS: 74 16:43:10 -116.916506 3.076693 BFGS: 75 16:43:10 -117.124714 2.388165 BFGS: 76 16:43:11 -117.281281 1.762924 BFGS: 77 16:43:12 -117.391048 1.197940 BFGS: 78 16:43:12 -117.459676 0.691638 BFGS: 79 16:43:13 -117.493791 0.691235 BFGS: 80 16:43:13 -117.502697 0.851443 BFGS: 81 16:43:14 -117.507011 0.799643 BFGS: 82 16:43:14 -117.515342 0.469395 BFGS: 83 16:43:14 -117.519034 0.144607 BFGS: 84 16:43:14 -117.520403 0.085301 BFGS: 85 16:43:14 -117.520995 0.093145 BFGS: 86 16:43:14 -117.521472 0.076976 BFGS: 87 16:43:14 -117.521672 0.030911 BFGS: 88 16:43:14 -117.521708 0.004574 BFGS: 89 16:43:14 -117.521710 0.000594 BFGS: 90 16:43:14 -117.521710 0.000206 BFGS: 91 16:43:14 -117.521710 0.000101 BFGS: 92 16:43:14 -117.521710 0.000019 BFGS: 93 16:43:14 -117.521710 0.000002 BFGS: 94 16:43:14 -117.521710 0.000000 BFGS: 95 16:43:14 -117.521710 0.000000 BFGS: 96 16:43:14 -117.521710 0.000000 Minimization converged after 96 steps. Maximum force component: 8.772748387972069e-09 eV/Angstrom Maximum stress component: 2.1793121670070275e-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 = [[6.34326454e-33 0.00000000e+00 8.94158874e-02] [0.00000000e+00 5.71803998e-33 5.89415887e-01] [0.00000000e+00 5.51263914e-34 9.10584113e-01] [3.22114605e-33 0.00000000e+00 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([[4.054928536100645, -1.0171542070666337e-17, 5.6118412704556085e-34], [-2.0274642680503225, 3.511671122793595, 1.1251078290876415e-33], [3.4199078789972983e-34, 9.535914153779756e-34, 12.78482255948289]]) forces = [[-5.33129099e-31 4.61703343e-31 3.72323510e-09] [ 5.33129099e-31 9.23406687e-31 3.72323510e-09] [ 1.59938730e-30 -1.38511003e-30 -3.72323510e-09] [-1.06625820e-30 9.23406687e-31 -3.72323510e-09] [ 1.33282275e-31 -2.30851672e-31 -7.47221684e-09] [-3.33205687e-31 1.15425836e-31 -7.47221684e-09] [ 9.32975924e-31 -6.92555015e-31 7.47221684e-09] [ 1.91593270e-31 1.29854065e-31 7.47221684e-09] [-7.99693649e-31 -6.54337740e-43 -8.77274839e-09] [-1.06625820e-30 -4.61703343e-31 -8.77274839e-09] [-7.99693649e-31 1.84681337e-30 8.77274839e-09] [ 2.34668813e-43 1.38511003e-30 8.77274839e-09] [ 6.48691977e-26 7.15088960e-10 7.35397155e-31] [-6.19285205e-10 -3.57544480e-10 -1.57585105e-30] [ 6.19285205e-10 -3.57544480e-10 7.35397155e-31] [-1.31704094e-26 -7.15088960e-10 -2.86245619e-43] [ 6.19285205e-10 3.57544480e-10 2.28829136e-43] [-6.19285205e-10 3.57544480e-10 5.74164834e-44]] stress = [-2.08525257e-10 -2.08525257e-10 2.17931217e-10 5.34445606e-32 1.14125788e-32 9.18530437e-27] energy per atom = -6.528983903905254 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0