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: Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 ==== 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 14:05:21 -46.137585 3.2039 BFGS: 1 14:05:21 -47.726581 6.0778 BFGS: 2 14:05:21 -49.830347 4.2112 BFGS: 3 14:05:21 -50.755363 1.5823 BFGS: 4 14:05:21 -51.243679 1.4906 BFGS: 5 14:05:21 -51.921715 1.5873 BFGS: 6 14:05:21 -52.920066 2.2986 BFGS: 7 14:05:21 -53.325271 1.2292 BFGS: 8 14:05:21 -53.418795 1.1967 BFGS: 9 14:05:21 -53.617717 1.1191 BFGS: 10 14:05:21 -53.773527 1.0514 BFGS: 11 14:05:21 -53.903497 0.9905 BFGS: 12 14:05:21 -54.016666 0.9345 BFGS: 13 14:05:21 -54.118752 0.8819 BFGS: 14 14:05:22 -54.213393 0.8308 BFGS: 15 14:05:22 -54.302423 0.7785 BFGS: 16 14:05:22 -54.386172 0.7225 BFGS: 17 14:05:22 -54.464239 0.6617 BFGS: 18 14:05:22 -54.536132 0.5968 BFGS: 19 14:05:22 -54.601624 0.5301 BFGS: 20 14:05:22 -54.660985 0.4770 BFGS: 21 14:05:22 -54.715540 0.4672 BFGS: 22 14:05:22 -54.766101 0.4498 BFGS: 23 14:05:22 -54.813421 0.4290 BFGS: 24 14:05:22 -54.858328 0.4332 BFGS: 25 14:05:22 -54.901629 0.4693 BFGS: 26 14:05:22 -54.943907 0.4945 BFGS: 27 14:05:22 -54.985333 0.5044 BFGS: 28 14:05:22 -55.025566 0.4954 BFGS: 29 14:05:22 -55.063780 0.4655 BFGS: 30 14:05:22 -55.098900 0.4160 BFGS: 31 14:05:22 -55.130015 0.3503 BFGS: 32 14:05:22 -55.156301 0.3039 BFGS: 33 14:05:22 -55.176798 0.2985 BFGS: 34 14:05:22 -55.190395 0.2875 BFGS: 35 14:05:22 -55.195753 0.2751 BFGS: 36 14:05:22 -55.201962 0.2560 BFGS: 37 14:05:23 -55.211120 0.2207 BFGS: 38 14:05:23 -55.217403 0.1957 BFGS: 39 14:05:23 -55.223874 0.1791 BFGS: 40 14:05:23 -55.234855 0.1621 BFGS: 41 14:05:23 -55.246299 0.1508 BFGS: 42 14:05:23 -55.258206 0.1419 BFGS: 43 14:05:23 -55.270159 0.1339 BFGS: 44 14:05:23 -55.281715 0.1292 BFGS: 45 14:05:23 -55.292365 0.1246 BFGS: 46 14:05:23 -55.301606 0.1164 BFGS: 47 14:05:23 -55.309023 0.1050 BFGS: 48 14:05:23 -55.314431 0.0961 BFGS: 49 14:05:23 -55.318112 0.0924 BFGS: 50 14:05:23 -55.321052 0.0922 BFGS: 51 14:05:23 -55.324357 0.0930 BFGS: 52 14:05:23 -55.328330 0.0956 BFGS: 53 14:05:23 -55.332852 0.0990 BFGS: 54 14:05:23 -55.337724 0.1029 BFGS: 55 14:05:23 -55.342760 0.1073 BFGS: 56 14:05:23 -55.347809 0.1120 BFGS: 57 14:05:23 -55.352761 0.1168 BFGS: 58 14:05:23 -55.357550 0.1213 BFGS: 59 14:05:23 -55.362053 0.1214 BFGS: 60 14:05:24 -55.367358 0.1447 BFGS: 61 14:05:24 -55.376094 0.1725 BFGS: 62 14:05:24 -55.387274 0.1777 BFGS: 63 14:05:24 -55.397452 0.1759 BFGS: 64 14:05:24 -55.406508 0.1804 BFGS: 65 14:05:24 -55.414668 0.1975 BFGS: 66 14:05:24 -55.422300 0.2139 BFGS: 67 14:05:24 -55.429830 0.2299 BFGS: 68 14:05:24 -55.437629 0.2456 BFGS: 69 14:05:24 -55.449436 0.2485 BFGS: 70 14:05:24 -55.526653 0.5188 BFGS: 71 14:05:24 -55.664359 0.7542 BFGS: 72 14:05:24 -55.796850 0.6263 BFGS: 73 14:05:24 -55.908513 0.6220 BFGS: 74 14:05:24 -56.007344 0.5666 BFGS: 75 14:05:24 -56.071382 0.4804 BFGS: 76 14:05:24 -56.108553 0.5900 BFGS: 77 14:05:24 -56.138211 0.5507 BFGS: 78 14:05:24 -56.166166 0.4699 BFGS: 79 14:05:24 -56.193021 0.4576 BFGS: 80 14:05:24 -56.220628 0.5266 BFGS: 81 14:05:24 -56.254799 0.6359 BFGS: 82 14:05:24 -56.308865 0.8106 BFGS: 83 14:05:25 -56.380395 1.0094 BFGS: 84 14:05:25 -56.462883 1.1899 BFGS: 85 14:05:25 -56.553814 1.3321 BFGS: 86 14:05:25 -56.650144 1.4232 BFGS: 87 14:05:25 -56.748807 1.4585 BFGS: 88 14:05:25 -56.847068 1.4412 BFGS: 89 14:05:25 -56.942779 1.3815 BFGS: 90 14:05:25 -57.033409 1.2920 BFGS: 91 14:05:25 -57.116138 1.1837 BFGS: 92 14:05:25 -57.188498 1.0649 BFGS: 93 14:05:25 -57.249796 0.9427 BFGS: 94 14:05:25 -57.300615 0.8219 BFGS: 95 14:05:25 -57.342224 0.7053 BFGS: 96 14:05:25 -57.375982 0.5939 BFGS: 97 14:05:25 -57.403083 0.4877 BFGS: 98 14:05:25 -57.424465 0.3861 BFGS: 99 14:05:25 -57.440862 0.2889 BFGS: 100 14:05:25 -57.452885 0.1959 BFGS: 101 14:05:25 -57.461106 0.1072 BFGS: 102 14:05:25 -57.466207 0.1063 BFGS: 103 14:05:25 -57.468843 0.1029 BFGS: 104 14:05:25 -57.472869 0.0913 BFGS: 105 14:05:25 -57.477890 0.0707 BFGS: 106 14:05:26 -57.481940 0.0809 BFGS: 107 14:05:26 -57.483012 0.0731 BFGS: 108 14:05:26 -57.483554 0.0536 BFGS: 109 14:05:26 -57.484249 0.0343 BFGS: 110 14:05:26 -57.484702 0.0257 BFGS: 111 14:05:26 -57.485137 0.0246 BFGS: 112 14:05:26 -57.485343 0.0227 BFGS: 113 14:05:26 -57.485453 0.0171 BFGS: 114 14:05:26 -57.485502 0.0090 BFGS: 115 14:05:26 -57.485519 0.0035 BFGS: 116 14:05:26 -57.485522 0.0007 BFGS: 117 14:05:26 -57.485522 0.0002 BFGS: 118 14:05:26 -57.485522 0.0000 BFGS: 119 14:05:26 -57.485522 0.0000 BFGS: 120 14:05:26 -57.485522 0.0000 BFGS: 121 14:05:26 -57.485522 0.0000 BFGS: 122 14:05:26 -57.485522 0.0000 Minimization converged after 122 steps. Maximum force component: 6.426339787601255e-09 eV/Angstrom Maximum stress component: 1.3244517617003e-10 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] [6.55699204e-01 7.81810969e-33 5.00000000e-01] [1.00000000e+00 6.55699204e-01 5.00000000e-01] [3.44300796e-01 3.44300796e-01 5.00000000e-01] [3.33333333e-01 6.66666667e-01 2.64461972e-01] [3.33333333e-01 6.66666667e-01 7.35538028e-01] [6.66666667e-01 3.33333333e-01 7.35538028e-01] [6.66666667e-01 3.33333333e-01 2.64461972e-01] [5.01544256e-37 0.00000000e+00 5.00000000e-01] [6.46469962e-01 5.74906540e-33 9.28469111e-36] [1.00000000e+00 6.46469962e-01 5.70856594e-36] [3.53530038e-01 3.53530038e-01 0.00000000e+00] [2.96339201e-01 0.00000000e+00 2.90414745e-01] [1.00000000e+00 2.96339201e-01 2.90414745e-01] [7.03660799e-01 7.03660799e-01 2.90414745e-01] [2.96339201e-01 0.00000000e+00 7.09585255e-01] [1.00000000e+00 2.96339201e-01 7.09585255e-01] [7.03660799e-01 7.03660799e-01 7.09585255e-01]] cellpar = Cell([[7.736465635237382, 2.137130124909822e-17, -3.7554925784945804e-37], [-3.868232817618691, 6.699975775620884, -3.779118019085479e-36], [-7.134015891909384e-36, 8.297886794994108e-36, 6.341259763534861]]) forces = [[ 1.52574882e-30 -2.64267448e-30 1.49059923e-66] [-2.50794299e-09 -6.92532776e-27 4.16864326e-31] [ 1.25397149e-09 -2.17194234e-09 2.08432163e-31] [ 1.25397149e-09 2.17194234e-09 1.04216082e-31] [ 1.01716588e-30 -1.76178299e-30 -1.07627747e-09] [ 5.08582940e-31 -8.80891493e-31 1.07627747e-09] [-1.21082890e-45 1.40836820e-45 1.07627747e-09] [ 5.08582940e-31 -8.80891493e-31 -1.07627747e-09] [-5.08582940e-31 -8.80891493e-31 5.46242431e-67] [ 6.42633979e-09 1.77521946e-26 -1.04216082e-31] [-3.21316989e-09 5.56537351e-09 -3.13914617e-45] [-3.21316989e-09 -5.56537351e-09 3.45109833e-45] [-5.54579733e-09 -1.53197741e-26 1.39725671e-09] [ 2.77289867e-09 -4.80280138e-09 1.39725671e-09] [ 2.77289867e-09 4.80280138e-09 1.39725671e-09] [-5.54579733e-09 -1.53268212e-26 -1.39725671e-09] [ 2.77289867e-09 -4.80280138e-09 -1.39725671e-09] [ 2.77289867e-09 4.80280138e-09 -1.39725671e-09]] stress = [-1.32445176e-10 -1.32445176e-10 4.81935648e-11 3.09457068e-33 -1.36398300e-46 2.78694604e-26] energy per atom = -3.193640109136022 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0