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: MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002 ==== 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 14:06:23 -46.137585 3.2039 BFGS: 1 14:06:23 -47.726581 6.0778 BFGS: 2 14:06:23 -49.830347 4.2112 BFGS: 3 14:06:23 -50.755363 1.5823 BFGS: 4 14:06:23 -51.243679 1.4906 BFGS: 5 14:06:23 -51.921715 1.5873 BFGS: 6 14:06:23 -52.920066 2.2986 BFGS: 7 14:06:23 -53.325271 1.2292 BFGS: 8 14:06:23 -53.418795 1.1967 BFGS: 9 14:06:23 -53.617717 1.1191 BFGS: 10 14:06:23 -53.773527 1.0514 BFGS: 11 14:06:23 -53.903497 0.9905 BFGS: 12 14:06:23 -54.016666 0.9345 BFGS: 13 14:06:23 -54.118752 0.8819 BFGS: 14 14:06:23 -54.213393 0.8308 BFGS: 15 14:06:23 -54.302423 0.7785 BFGS: 16 14:06:23 -54.386172 0.7225 BFGS: 17 14:06:23 -54.464240 0.6617 BFGS: 18 14:06:23 -54.536132 0.5968 BFGS: 19 14:06:23 -54.601624 0.5301 BFGS: 20 14:06:23 -54.660986 0.4770 BFGS: 21 14:06:23 -54.715540 0.4672 BFGS: 22 14:06:23 -54.766101 0.4498 BFGS: 23 14:06:23 -54.813421 0.4290 BFGS: 24 14:06:23 -54.858328 0.4332 BFGS: 25 14:06:23 -54.901629 0.4693 BFGS: 26 14:06:23 -54.943907 0.4945 BFGS: 27 14:06:23 -54.985333 0.5044 BFGS: 28 14:06:23 -55.025566 0.4954 BFGS: 29 14:06:23 -55.063781 0.4655 BFGS: 30 14:06:23 -55.098900 0.4160 BFGS: 31 14:06:23 -55.130015 0.3503 BFGS: 32 14:06:23 -55.156301 0.3039 BFGS: 33 14:06:23 -55.176798 0.2985 BFGS: 34 14:06:23 -55.190395 0.2875 BFGS: 35 14:06:23 -55.195753 0.2751 BFGS: 36 14:06:23 -55.201962 0.2560 BFGS: 37 14:06:23 -55.211120 0.2207 BFGS: 38 14:06:23 -55.217403 0.1957 BFGS: 39 14:06:23 -55.223874 0.1791 BFGS: 40 14:06:23 -55.234855 0.1621 BFGS: 41 14:06:23 -55.246299 0.1508 BFGS: 42 14:06:23 -55.258206 0.1419 BFGS: 43 14:06:23 -55.270159 0.1339 BFGS: 44 14:06:23 -55.281715 0.1292 BFGS: 45 14:06:23 -55.292365 0.1246 BFGS: 46 14:06:23 -55.301606 0.1164 BFGS: 47 14:06:23 -55.309023 0.1050 BFGS: 48 14:06:23 -55.314431 0.0961 BFGS: 49 14:06:23 -55.318112 0.0924 BFGS: 50 14:06:23 -55.321052 0.0922 BFGS: 51 14:06:23 -55.324357 0.0930 BFGS: 52 14:06:23 -55.328330 0.0956 BFGS: 53 14:06:23 -55.332852 0.0990 BFGS: 54 14:06:23 -55.337724 0.1029 BFGS: 55 14:06:23 -55.342760 0.1073 BFGS: 56 14:06:23 -55.347809 0.1120 BFGS: 57 14:06:23 -55.352761 0.1168 BFGS: 58 14:06:23 -55.357549 0.1213 BFGS: 59 14:06:23 -55.362053 0.1214 BFGS: 60 14:06:23 -55.367358 0.1447 BFGS: 61 14:06:23 -55.376094 0.1725 BFGS: 62 14:06:23 -55.387274 0.1777 BFGS: 63 14:06:23 -55.397452 0.1759 BFGS: 64 14:06:23 -55.406508 0.1804 BFGS: 65 14:06:23 -55.414668 0.1975 BFGS: 66 14:06:23 -55.422300 0.2139 BFGS: 67 14:06:23 -55.429830 0.2299 BFGS: 68 14:06:23 -55.437629 0.2456 BFGS: 69 14:06:23 -55.449435 0.2485 BFGS: 70 14:06:23 -55.526652 0.5188 BFGS: 71 14:06:23 -55.664358 0.7542 BFGS: 72 14:06:23 -55.796850 0.6263 BFGS: 73 14:06:23 -55.908513 0.6220 BFGS: 74 14:06:23 -56.007344 0.5666 BFGS: 75 14:06:23 -56.071381 0.4804 BFGS: 76 14:06:23 -56.108552 0.5900 BFGS: 77 14:06:23 -56.138209 0.5507 BFGS: 78 14:06:23 -56.166165 0.4699 BFGS: 79 14:06:23 -56.193021 0.4576 BFGS: 80 14:06:23 -56.220629 0.5266 BFGS: 81 14:06:23 -56.254800 0.6359 BFGS: 82 14:06:23 -56.308866 0.8106 BFGS: 83 14:06:23 -56.380397 1.0094 BFGS: 84 14:06:23 -56.462885 1.1899 BFGS: 85 14:06:23 -56.553817 1.3321 BFGS: 86 14:06:23 -56.650147 1.4232 BFGS: 87 14:06:23 -56.748810 1.4585 BFGS: 88 14:06:23 -56.847071 1.4412 BFGS: 89 14:06:23 -56.942782 1.3815 BFGS: 90 14:06:23 -57.033412 1.2920 BFGS: 91 14:06:23 -57.116141 1.1837 BFGS: 92 14:06:23 -57.188501 1.0649 BFGS: 93 14:06:23 -57.249799 0.9427 BFGS: 94 14:06:23 -57.300617 0.8219 BFGS: 95 14:06:23 -57.342225 0.7053 BFGS: 96 14:06:23 -57.375983 0.5939 BFGS: 97 14:06:23 -57.403084 0.4877 BFGS: 98 14:06:23 -57.424466 0.3861 BFGS: 99 14:06:23 -57.440863 0.2889 BFGS: 100 14:06:23 -57.452886 0.1958 BFGS: 101 14:06:23 -57.461106 0.1072 BFGS: 102 14:06:23 -57.466207 0.1063 BFGS: 103 14:06:23 -57.468843 0.1029 BFGS: 104 14:06:23 -57.472870 0.0913 BFGS: 105 14:06:23 -57.477891 0.0707 BFGS: 106 14:06:23 -57.481940 0.0809 BFGS: 107 14:06:23 -57.483012 0.0731 BFGS: 108 14:06:23 -57.483554 0.0536 BFGS: 109 14:06:24 -57.484249 0.0343 BFGS: 110 14:06:24 -57.484702 0.0257 BFGS: 111 14:06:24 -57.485137 0.0246 BFGS: 112 14:06:24 -57.485343 0.0227 BFGS: 113 14:06:24 -57.485453 0.0171 BFGS: 114 14:06:24 -57.485502 0.0090 BFGS: 115 14:06:24 -57.485519 0.0035 BFGS: 116 14:06:24 -57.485522 0.0007 BFGS: 117 14:06:24 -57.485522 0.0002 BFGS: 118 14:06:24 -57.485522 0.0000 BFGS: 119 14:06:24 -57.485522 0.0000 BFGS: 120 14:06:24 -57.485522 0.0000 BFGS: 121 14:06:24 -57.485522 0.0000 BFGS: 122 14:06:24 -57.485522 0.0000 Minimization converged after 122 steps. Maximum force component: 6.428003457438031e-09 eV/Angstrom Maximum stress component: 1.3250077011936002e-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 0.00000000e+00 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] [7.66525308e-52 1.56763192e-37 5.00000000e-01] [6.46469962e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 6.46469962e-01 0.00000000e+00] [3.53530038e-01 3.53530038e-01 1.45732024e-36] [2.96339201e-01 2.55267339e-32 2.90414745e-01] [1.00000000e+00 2.96339201e-01 2.90414745e-01] [7.03660799e-01 7.03660799e-01 2.90414745e-01] [2.96339201e-01 3.65662148e-32 7.09585255e-01] [1.00000000e+00 2.96339201e-01 7.09585255e-01] [7.03660799e-01 7.03660799e-01 7.09585255e-01]] cellpar = Cell([[7.736465635237182, 3.8882719782643386e-17, 2.241659235598484e-36], [-3.868232817618591, 6.699975775620711, 5.51628513901658e-36], [-6.136756822677477e-36, -2.038420073599083e-35, 6.341259763534574]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.50581923e-09 -1.25957642e-26 -7.26067054e-46] [ 1.25290961e-09 -2.17010311e-09 3.25675255e-32] [ 1.25290961e-09 2.17010311e-09 2.51277613e-45] [-8.54260408e-31 -2.82160556e-31 -1.07772395e-09] [-2.38398253e-31 4.12917887e-31 1.07772395e-09] [-2.54291470e-31 4.40445746e-31 1.07772395e-09] [ 1.27145735e-31 -2.20222873e-31 -1.07772395e-09] [-3.81437205e-31 6.60668619e-31 5.43947711e-67] [ 6.42800346e-09 3.23073977e-26 1.86252922e-45] [-3.21400173e-09 5.56681429e-09 4.58332029e-45] [-3.21400173e-09 -5.56681429e-09 -6.44584951e-45] [-5.54828119e-09 -2.78886423e-26 1.39722850e-09] [ 2.77414060e-09 -4.80495246e-09 1.39722850e-09] [ 2.77414060e-09 4.80495246e-09 1.39722850e-09] [-5.54828119e-09 -2.78886423e-26 -1.39722850e-09] [ 2.77414060e-09 -4.80495246e-09 -1.39722850e-09] [ 2.77414060e-09 4.80495246e-09 -1.39722850e-09]] stress = [-1.32500770e-10 -1.32500770e-10 4.81327192e-11 -2.32092801e-33 -1.33998841e-33 -2.60313596e-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