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 15:59:53 -46.137585 3.203927 BFGS: 1 15:59:54 -47.726581 6.077778 BFGS: 2 15:59:54 -49.830347 4.211234 BFGS: 3 15:59:54 -50.755363 1.582290 BFGS: 4 15:59:54 -51.243679 1.490571 BFGS: 5 15:59:54 -51.921715 1.587297 BFGS: 6 15:59:54 -52.920066 2.298620 BFGS: 7 15:59:54 -53.325271 1.229194 BFGS: 8 15:59:55 -53.418795 1.196706 BFGS: 9 15:59:55 -53.617717 1.119052 BFGS: 10 15:59:55 -53.773527 1.051438 BFGS: 11 15:59:55 -53.903497 0.990548 BFGS: 12 15:59:55 -54.016666 0.934531 BFGS: 13 15:59:55 -54.118752 0.881862 BFGS: 14 15:59:55 -54.213393 0.830835 BFGS: 15 15:59:55 -54.302423 0.778512 BFGS: 16 15:59:55 -54.386172 0.722456 BFGS: 17 15:59:55 -54.464240 0.661661 BFGS: 18 15:59:55 -54.536132 0.596803 BFGS: 19 15:59:55 -54.601624 0.530067 BFGS: 20 15:59:55 -54.660986 0.476962 BFGS: 21 15:59:55 -54.715540 0.467209 BFGS: 22 15:59:55 -54.766101 0.449819 BFGS: 23 15:59:55 -54.813421 0.428985 BFGS: 24 15:59:55 -54.858328 0.433187 BFGS: 25 15:59:55 -54.901629 0.469345 BFGS: 26 15:59:55 -54.943907 0.494512 BFGS: 27 15:59:55 -54.985333 0.504443 BFGS: 28 15:59:56 -55.025566 0.495428 BFGS: 29 15:59:56 -55.063781 0.465478 BFGS: 30 15:59:56 -55.098900 0.415976 BFGS: 31 15:59:56 -55.130015 0.350322 BFGS: 32 15:59:56 -55.156301 0.303880 BFGS: 33 15:59:56 -55.176798 0.298542 BFGS: 34 15:59:56 -55.190395 0.287497 BFGS: 35 15:59:56 -55.195753 0.275079 BFGS: 36 15:59:56 -55.201962 0.255982 BFGS: 37 15:59:56 -55.211120 0.220652 BFGS: 38 15:59:56 -55.217403 0.195670 BFGS: 39 15:59:56 -55.223874 0.179074 BFGS: 40 15:59:56 -55.234855 0.162096 BFGS: 41 15:59:56 -55.246299 0.150785 BFGS: 42 15:59:56 -55.258206 0.141886 BFGS: 43 15:59:56 -55.270159 0.133903 BFGS: 44 15:59:56 -55.281715 0.129237 BFGS: 45 15:59:56 -55.292365 0.124607 BFGS: 46 15:59:57 -55.301606 0.116416 BFGS: 47 15:59:57 -55.309023 0.104994 BFGS: 48 15:59:57 -55.314431 0.096123 BFGS: 49 15:59:57 -55.318112 0.092362 BFGS: 50 15:59:57 -55.321052 0.092181 BFGS: 51 15:59:57 -55.324357 0.092983 BFGS: 52 15:59:57 -55.328330 0.095562 BFGS: 53 15:59:57 -55.332852 0.098953 BFGS: 54 15:59:57 -55.337724 0.102913 BFGS: 55 15:59:57 -55.342760 0.107284 BFGS: 56 15:59:57 -55.347809 0.111955 BFGS: 57 15:59:57 -55.352761 0.116845 BFGS: 58 15:59:57 -55.357549 0.121344 BFGS: 59 15:59:57 -55.362053 0.121402 BFGS: 60 15:59:58 -55.367358 0.144680 BFGS: 61 15:59:58 -55.376094 0.172471 BFGS: 62 15:59:58 -55.387274 0.177687 BFGS: 63 15:59:58 -55.397452 0.175941 BFGS: 64 15:59:58 -55.406508 0.180390 BFGS: 65 15:59:58 -55.414668 0.197498 BFGS: 66 15:59:58 -55.422300 0.213906 BFGS: 67 15:59:58 -55.429830 0.229854 BFGS: 68 15:59:58 -55.437629 0.245610 BFGS: 69 15:59:58 -55.449435 0.248501 BFGS: 70 15:59:58 -55.526652 0.518818 BFGS: 71 15:59:58 -55.664358 0.754184 BFGS: 72 15:59:59 -55.796850 0.626322 BFGS: 73 15:59:59 -55.908513 0.622022 BFGS: 74 15:59:59 -56.007344 0.566589 BFGS: 75 15:59:59 -56.071381 0.480364 BFGS: 76 15:59:59 -56.108552 0.590025 BFGS: 77 15:59:59 -56.138209 0.550687 BFGS: 78 15:59:59 -56.166165 0.469898 BFGS: 79 15:59:59 -56.193021 0.457571 BFGS: 80 16:00:00 -56.220629 0.526611 BFGS: 81 16:00:00 -56.254800 0.635942 BFGS: 82 16:00:00 -56.308866 0.810551 BFGS: 83 16:00:00 -56.380397 1.009403 BFGS: 84 16:00:00 -56.462885 1.189873 BFGS: 85 16:00:00 -56.553817 1.332092 BFGS: 86 16:00:00 -56.650147 1.423196 BFGS: 87 16:00:00 -56.748810 1.458499 BFGS: 88 16:00:00 -56.847071 1.441228 BFGS: 89 16:00:00 -56.942782 1.381481 BFGS: 90 16:00:01 -57.033412 1.292010 BFGS: 91 16:00:01 -57.116141 1.183653 BFGS: 92 16:00:01 -57.188501 1.064869 BFGS: 93 16:00:01 -57.249799 0.942663 BFGS: 94 16:00:01 -57.300617 0.821862 BFGS: 95 16:00:01 -57.342225 0.705251 BFGS: 96 16:00:01 -57.375983 0.593866 BFGS: 97 16:00:01 -57.403084 0.487651 BFGS: 98 16:00:02 -57.424466 0.386109 BFGS: 99 16:00:02 -57.440863 0.288854 BFGS: 100 16:00:02 -57.452886 0.195845 BFGS: 101 16:00:02 -57.461106 0.107223 BFGS: 102 16:00:02 -57.466207 0.106259 BFGS: 103 16:00:02 -57.468843 0.102885 BFGS: 104 16:00:02 -57.472870 0.091275 BFGS: 105 16:00:02 -57.477891 0.070661 BFGS: 106 16:00:02 -57.481940 0.080875 BFGS: 107 16:00:03 -57.483012 0.073095 BFGS: 108 16:00:03 -57.483554 0.053615 BFGS: 109 16:00:03 -57.484249 0.034296 BFGS: 110 16:00:03 -57.484702 0.025655 BFGS: 111 16:00:03 -57.485137 0.024553 BFGS: 112 16:00:03 -57.485343 0.022744 BFGS: 113 16:00:03 -57.485453 0.017136 BFGS: 114 16:00:03 -57.485502 0.008992 BFGS: 115 16:00:04 -57.485519 0.003493 BFGS: 116 16:00:04 -57.485522 0.000652 BFGS: 117 16:00:04 -57.485522 0.000155 BFGS: 118 16:00:04 -57.485522 0.000039 BFGS: 119 16:00:04 -57.485522 0.000014 BFGS: 120 16:00:04 -57.485522 0.000001 BFGS: 121 16:00:04 -57.485522 0.000000 BFGS: 122 16:00:04 -57.485522 0.000000 Minimization converged after 122 steps. Maximum force component: 6.427999996460402e-09 eV/Angstrom Maximum stress component: 1.3250105384470884e-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 3.03566239e-32 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] [0.00000000e+00 4.18674966e-36 5.00000000e-01] [6.46469962e-01 0.00000000e+00 8.57472619e-36] [1.00000000e+00 6.46469962e-01 7.71757481e-36] [3.53530038e-01 3.53530038e-01 0.00000000e+00] [2.96339201e-01 1.74780641e-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 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([[7.736465635237178, 4.8263412550994437e-17, 1.533098788305902e-36], [-3.868232817618589, 6.699975775620711, 8.944314143682844e-36], [2.4365470841710114e-36, -2.0885471963444262e-35, 6.341259763534576]]) forces = [[ 3.05149764e-30 -5.28534896e-30 -7.05581975e-66] [-2.50582219e-09 -1.56332815e-26 -4.96566927e-46] [ 1.25291110e-09 -2.17010568e-09 5.21080408e-32] [ 1.25291110e-09 2.17010568e-09 3.39360828e-45] [-1.27145735e-31 2.20222873e-31 -1.07773870e-09] [-2.06611820e-31 3.57862169e-31 1.07773870e-09] [ 1.74825386e-31 -3.02806451e-31 1.07773870e-09] [-2.54291470e-31 4.40445746e-31 -1.07773870e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 6.42800000e-09 4.01024008e-26 -6.51350510e-33] [-3.21400000e-09 5.56681129e-09 7.43156552e-45] [-3.21400000e-09 -5.56681129e-09 -8.70537187e-45] [-5.54827780e-09 -3.46090286e-26 1.39722160e-09] [ 2.77413890e-09 -4.80494952e-09 1.39722160e-09] [ 2.77413890e-09 4.80494952e-09 1.39722160e-09] [-5.54827780e-09 -3.46103499e-26 -1.39722160e-09] [ 2.77413890e-09 -4.80494952e-09 -1.39722160e-09] [ 2.77413890e-09 4.80494952e-09 -1.39722160e-09]] stress = [-1.32501054e-10 -1.32501054e-10 4.81331583e-11 1.16046401e-33 -6.69994206e-34 1.23370119e-26] energy per atom = -3.1936401091360245 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0