element(s): ['Al', 'Mg', 'Si'] AFLOW prototype label: ABC_oP12_62_c_c_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.6081', '0.61008459', '1.2175512', '0.85816807', '0.93230529', '0.9657477', '0.32795127', '0.73889759', '0.6220295'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Mg', 'Si'] representative atom coordinates = [[0.85816807 0.25 0.93230529] [0.9657477 0.25 0.32795127] [0.73889759 0.25 0.6220295 ]] spacegroup = 62 cell = [[6.6081, 0, 0], [0, 4.0315, 0], [0, 0, 8.0457]] ========================================= Step Time Energy fmax BFGS: 0 11:15:44 -66.440818 8.6755 BFGS: 1 11:15:44 -68.177613 8.7473 BFGS: 2 11:15:44 -69.861045 8.8868 BFGS: 3 11:15:44 -71.446378 9.0291 BFGS: 4 11:15:44 -72.928561 9.1431 BFGS: 5 11:15:44 -74.317854 9.2404 BFGS: 6 11:15:44 -75.630132 9.2883 BFGS: 7 11:15:44 -76.886675 9.3119 BFGS: 8 11:15:44 -78.103592 9.3200 BFGS: 9 11:15:44 -79.291343 9.2902 BFGS: 10 11:15:44 -80.463021 9.2443 BFGS: 11 11:15:44 -81.627314 9.1944 BFGS: 12 11:15:44 -82.789780 9.1249 BFGS: 13 11:15:44 -83.940657 9.0451 BFGS: 14 11:15:44 -85.076677 8.9570 BFGS: 15 11:15:44 -86.200735 8.8595 BFGS: 16 11:15:44 -87.314836 8.8551 BFGS: 17 11:15:45 -88.419833 8.8501 BFGS: 18 11:15:45 -89.517165 8.8349 BFGS: 19 11:15:45 -90.607220 8.7984 BFGS: 20 11:15:45 -91.690351 8.7573 BFGS: 21 11:15:45 -92.765010 8.6826 BFGS: 22 11:15:45 -93.832092 8.5835 BFGS: 23 11:15:45 -94.891638 8.4630 BFGS: 24 11:15:45 -95.943807 8.3062 BFGS: 25 11:15:45 -96.987587 8.1238 BFGS: 26 11:15:45 -98.023548 7.8855 BFGS: 27 11:15:45 -99.049056 7.6011 BFGS: 28 11:15:45 -100.061478 7.2581 BFGS: 29 11:15:45 -101.059217 6.9899 BFGS: 30 11:15:45 -102.040958 7.0743 BFGS: 31 11:15:45 -103.002624 7.1003 BFGS: 32 11:15:45 -103.902529 7.0660 BFGS: 33 11:15:45 -104.710245 6.9698 BFGS: 34 11:15:45 -105.424251 6.8246 BFGS: 35 11:15:45 -106.047168 6.6347 BFGS: 36 11:15:45 -106.584002 6.4138 BFGS: 37 11:15:45 -107.042209 6.1711 BFGS: 38 11:15:45 -107.432632 5.9182 BFGS: 39 11:15:45 -107.767896 5.6633 BFGS: 40 11:15:46 -108.060592 5.4127 BFGS: 41 11:15:46 -108.322577 5.1778 BFGS: 42 11:15:46 -108.564045 4.9574 BFGS: 43 11:15:46 -108.792655 4.7565 BFGS: 44 11:15:46 -109.014165 4.5742 BFGS: 45 11:15:46 -109.232203 4.4142 BFGS: 46 11:15:46 -109.449309 4.2714 BFGS: 47 11:15:46 -109.667414 4.1533 BFGS: 48 11:15:46 -109.887603 4.0487 BFGS: 49 11:15:46 -110.110822 3.9663 BFGS: 50 11:15:47 -110.337673 3.9014 BFGS: 51 11:15:47 -110.568272 3.8565 BFGS: 52 11:15:47 -110.802586 3.9465 BFGS: 53 11:15:47 -111.038251 4.2565 BFGS: 54 11:15:47 -111.276410 4.5736 BFGS: 55 11:15:47 -111.520708 4.9010 BFGS: 56 11:15:47 -111.773918 5.2324 BFGS: 57 11:15:47 -112.040603 5.5756 BFGS: 58 11:15:47 -112.326625 5.9061 BFGS: 59 11:15:47 -112.639412 6.2394 BFGS: 60 11:15:48 -112.984943 6.5476 BFGS: 61 11:15:48 -113.372129 6.8484 BFGS: 62 11:15:48 -113.807805 7.1095 BFGS: 63 11:15:48 -114.301282 7.3460 BFGS: 64 11:15:48 -114.858447 7.5311 BFGS: 65 11:15:48 -115.485846 7.6711 BFGS: 66 11:15:48 -116.184138 7.7630 BFGS: 67 11:15:48 -116.955187 7.8067 BFGS: 68 11:15:48 -117.794547 7.7911 BFGS: 69 11:15:49 -118.696856 7.7328 BFGS: 70 11:15:49 -119.651960 7.6332 BFGS: 71 11:15:49 -120.651963 7.4975 BFGS: 72 11:15:49 -121.685594 7.3292 BFGS: 73 11:15:49 -122.741128 7.1319 BFGS: 74 11:15:49 -123.807303 6.9123 BFGS: 75 11:15:49 -124.871605 6.6680 BFGS: 76 11:15:49 -125.925792 6.3859 BFGS: 77 11:15:49 -126.957469 6.0569 BFGS: 78 11:15:49 -127.943861 5.6598 BFGS: 79 11:15:49 -128.835622 5.1880 BFGS: 80 11:15:50 -129.429964 4.7053 BFGS: 81 11:15:50 -129.795995 4.1251 BFGS: 82 11:15:50 -130.046293 3.4707 BFGS: 83 11:15:50 -130.276581 2.5370 BFGS: 84 11:15:50 -130.334560 1.9993 BFGS: 85 11:15:51 -130.368104 1.6560 BFGS: 86 11:15:51 -130.429426 0.9812 BFGS: 87 11:15:51 -130.476420 0.7853 BFGS: 88 11:15:51 -130.501983 0.5629 BFGS: 89 11:15:51 -130.513022 0.5192 BFGS: 90 11:15:51 -130.524474 0.3697 BFGS: 91 11:15:51 -130.538837 0.2983 BFGS: 92 11:15:51 -130.548329 0.1671 BFGS: 93 11:15:52 -130.551264 0.0551 BFGS: 94 11:15:52 -130.551593 0.0424 BFGS: 95 11:15:52 -130.551623 0.0367 BFGS: 96 11:15:52 -130.551636 0.0207 BFGS: 97 11:15:52 -130.551639 0.0153 BFGS: 98 11:15:52 -130.551641 0.0151 BFGS: 99 11:15:53 -130.551645 0.0125 BFGS: 100 11:15:53 -130.551649 0.0070 BFGS: 101 11:15:53 -130.551652 0.0045 BFGS: 102 11:15:53 -130.551652 0.0012 BFGS: 103 11:15:53 -130.551652 0.0001 BFGS: 104 11:15:53 -130.551652 0.0000 BFGS: 105 11:15:53 -130.551652 0.0000 BFGS: 106 11:15:53 -130.551652 0.0000 BFGS: 107 11:15:54 -130.551652 0.0000 BFGS: 108 11:15:54 -130.551652 0.0000 BFGS: 109 11:15:54 -130.551652 0.0000 Minimization converged after 109 steps. Maximum force component: 5.4954398260437495e-09 eV/Angstrom Maximum stress component: 1.6948930709702378e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Mg', 'Mg', 'Mg', 'Mg', 'Si', 'Si', 'Si', 'Si'] basis = [[0.87180558 0.25 0.91512866] [0.62819442 0.75 0.41512866] [0.12819442 0.75 0.08487134] [0.37180558 0.25 0.58487134] [0.87700681 0.25 0.25003527] [0.62299319 0.75 0.75003527] [0.12299319 0.75 0.74996473] [0.37700681 0.25 0.24996473] [0.87637244 0.25 0.57607554] [0.62362756 0.75 0.07607554] [0.12362756 0.75 0.42392446] [0.37637244 0.25 0.92392446]] cellpar = Cell([[4.610496269620755, -1.2342860748506157e-35, 0.0], [-3.1922572570499163e-37, 3.3879567934696304, 0.0], [0.0, 0.0, 7.074136104616436]]) forces = [[ 5.49543983e-09 -1.33631333e-30 -1.65282711e-10] [-5.49543983e-09 6.68156666e-31 -1.65282711e-10] [-5.49543983e-09 -6.68156666e-31 1.65282711e-10] [ 5.49543983e-09 -2.00447000e-30 1.65282711e-10] [ 9.63209859e-10 -2.57863025e-45 -1.39292032e-09] [-9.63209859e-10 2.57863025e-45 -1.39292032e-09] [-9.63209859e-10 3.34078333e-31 1.39292032e-09] [ 9.63209859e-10 -2.57863025e-45 1.39292032e-09] [ 1.23487411e-09 3.34078333e-31 -1.37889262e-09] [-1.23487411e-09 -6.68156666e-31 -1.37889262e-09] [-1.23487411e-09 6.68156666e-31 1.37889262e-09] [ 1.23487411e-09 6.68156666e-31 1.37889262e-09]] stress = [-1.69489307e-10 1.76309601e-12 -6.86765180e-11 0.00000000e+00 0.00000000e+00 -3.15642092e-33] energy per atom = -10.879304350262883 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0