element(s): ['Al', 'Fe', 'Mg', 'Si'] AFLOW prototype label: A9BC3D5_hP18_189_fi_a_g_bh 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: ['6.6263', '1.1842657', '0.62512337', '0.5819788', '0.76262071', '0.24921377', '0.77737676'] model name: MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Fe', 'Mg', 'Si', 'Si'] representative atom coordinates = [[0.37487663 0. 0. ] [0.75078623 0. 0.22262324] [0. 0. 0. ] [0.4180212 0. 0.5 ] [0. 0. 0.5 ] [0.33333333 0.66666667 0.23737929]] spacegroup = 189 cell = [[6.6263, 0, 0], [-3.31315, 5.7385441330968, 0], [0, 0, 7.8473]] ========================================= Step Time Energy fmax BFGS: 0 14:06:15 -53.938481 1.7772 BFGS: 1 14:06:15 -54.218452 1.5129 BFGS: 2 14:06:15 -54.735219 1.6300 BFGS: 3 14:06:15 -55.173041 1.5766 BFGS: 4 14:06:15 -55.550301 1.2494 BFGS: 5 14:06:15 -55.858328 0.6991 BFGS: 6 14:06:15 -56.056663 0.6209 BFGS: 7 14:06:15 -56.153486 0.6568 BFGS: 8 14:06:15 -56.233906 0.6709 BFGS: 9 14:06:15 -56.298936 0.6468 BFGS: 10 14:06:15 -56.387740 0.5887 BFGS: 11 14:06:15 -56.467976 0.6659 BFGS: 12 14:06:15 -56.536091 0.7050 BFGS: 13 14:06:15 -56.597119 0.6953 BFGS: 14 14:06:15 -56.653743 0.6536 BFGS: 15 14:06:16 -56.706152 0.6019 BFGS: 16 14:06:16 -56.754579 0.5639 BFGS: 17 14:06:16 -56.800694 0.5609 BFGS: 18 14:06:16 -56.847373 0.6043 BFGS: 19 14:06:16 -56.892501 0.6777 BFGS: 20 14:06:16 -56.937064 0.7708 BFGS: 21 14:06:16 -56.981271 0.8716 BFGS: 22 14:06:16 -57.026267 0.9592 BFGS: 23 14:06:16 -57.071007 1.0151 BFGS: 24 14:06:16 -57.115204 1.0194 BFGS: 25 14:06:16 -57.159656 0.9352 BFGS: 26 14:06:16 -57.204346 0.6444 BFGS: 27 14:06:16 -57.245482 0.5219 BFGS: 28 14:06:16 -57.300428 0.5016 BFGS: 29 14:06:16 -57.351785 0.4736 BFGS: 30 14:06:16 -57.399147 0.4531 BFGS: 31 14:06:16 -57.441692 0.4275 BFGS: 32 14:06:16 -57.477893 0.3891 BFGS: 33 14:06:16 -57.505784 0.4323 BFGS: 34 14:06:16 -57.524124 0.4724 BFGS: 35 14:06:16 -57.533527 0.4877 BFGS: 36 14:06:16 -57.549860 0.5002 BFGS: 37 14:06:16 -57.571579 0.4973 BFGS: 38 14:06:16 -57.595881 0.4661 BFGS: 39 14:06:16 -57.611094 0.4230 BFGS: 40 14:06:16 -57.618590 0.3909 BFGS: 41 14:06:16 -57.624640 0.3605 BFGS: 42 14:06:16 -57.633359 0.3059 BFGS: 43 14:06:16 -57.645940 0.2193 BFGS: 44 14:06:16 -57.655996 0.1415 BFGS: 45 14:06:16 -57.662567 0.0872 BFGS: 46 14:06:16 -57.664118 0.0819 BFGS: 47 14:06:16 -57.664368 0.0571 BFGS: 48 14:06:16 -57.664544 0.0529 BFGS: 49 14:06:16 -57.665042 0.0680 BFGS: 50 14:06:16 -57.665755 0.0751 BFGS: 51 14:06:16 -57.666790 0.0731 BFGS: 52 14:06:16 -57.667376 0.0703 BFGS: 53 14:06:16 -57.667516 0.0641 BFGS: 54 14:06:16 -57.667542 0.0613 BFGS: 55 14:06:16 -57.667551 0.0595 BFGS: 56 14:06:16 -57.667554 0.0588 BFGS: 57 14:06:16 -57.667558 0.0580 BFGS: 58 14:06:16 -57.667559 0.0578 BFGS: 59 14:06:16 -57.667570 0.0569 BFGS: 60 14:06:16 -57.667593 0.0557 BFGS: 61 14:06:16 -57.667658 0.0545 BFGS: 62 14:06:16 -57.667819 0.0570 BFGS: 63 14:06:16 -57.668217 0.0590 BFGS: 64 14:06:16 -57.669091 0.0639 BFGS: 65 14:06:17 -57.670598 0.0698 BFGS: 66 14:06:17 -57.672130 0.0509 BFGS: 67 14:06:17 -57.672859 0.0208 BFGS: 68 14:06:17 -57.672986 0.0038 BFGS: 69 14:06:17 -57.672992 0.0002 BFGS: 70 14:06:17 -57.672993 0.0000 BFGS: 71 14:06:17 -57.672993 0.0000 BFGS: 72 14:06:17 -57.672993 0.0000 BFGS: 73 14:06:17 -57.672993 0.0000 BFGS: 74 14:06:17 -57.672993 0.0000 BFGS: 75 14:06:17 -57.672993 0.0000 Minimization converged after 75 steps. Maximum force component: 1.5709894843340955e-09 eV/Angstrom Maximum stress component: 3.6502292342961633e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Fe', 'Mg', 'Mg', 'Mg', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.88880950e-01 3.77498559e-32 0.00000000e+00] [1.00000000e+00 3.88880950e-01 0.00000000e+00] [6.11119050e-01 6.11119050e-01 9.98063963e-35] [7.65008731e-01 0.00000000e+00 2.29528209e-01] [1.00000000e+00 7.65008731e-01 2.29528209e-01] [2.34991269e-01 2.34991269e-01 2.29528209e-01] [7.65008731e-01 0.00000000e+00 7.70471791e-01] [1.00000000e+00 7.65008731e-01 7.70471791e-01] [2.34991269e-01 2.34991269e-01 7.70471791e-01] [1.00000000e+00 0.00000000e+00 0.00000000e+00] [4.51377349e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 4.51377349e-01 5.00000000e-01] [5.48622651e-01 5.48622651e-01 5.00000000e-01] [1.00000000e+00 0.00000000e+00 5.00000000e-01] [3.33333333e-01 6.66666667e-01 1.89477389e-01] [3.33333333e-01 6.66666667e-01 8.10522611e-01] [6.66666667e-01 3.33333333e-01 8.10522611e-01] [6.66666667e-01 3.33333333e-01 1.89477389e-01]] cellpar = Cell([[6.810082754951126, 1.1238660750704786e-17, -4.13242974529678e-37], [-3.405041377475563, 5.897704667661991, -9.60405261612566e-37], [-1.0419183536705374e-36, 4.7250120336742206e-36, 8.260026920298094]]) forces = [[-3.68915357e-10 -6.08819993e-28 1.90898798e-32] [ 1.84457678e-10 -3.19490071e-10 5.20270109e-47] [ 1.84457678e-10 3.19490071e-10 -7.44131822e-47] [ 3.52000562e-10 5.81196334e-28 -5.10622946e-10] [-1.76000281e-10 3.04841429e-10 -5.10622946e-10] [-1.76000281e-10 -3.04841429e-10 -5.10622946e-10] [ 3.52000562e-10 5.81341723e-28 5.10622946e-10] [-1.76000281e-10 3.04841429e-10 5.10622946e-10] [-1.76000281e-10 -3.04841429e-10 5.10622946e-10] [ 2.79802502e-32 -4.84632150e-32 7.89193921e-69] [-3.73127456e-10 -6.15771210e-28 2.26417660e-47] [ 1.86563728e-10 -3.23137856e-10 5.26210305e-47] [ 1.86563728e-10 3.23137856e-10 -7.52627965e-47] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-6.99506256e-32 1.21158038e-31 1.57098948e-09] [-5.24629692e-32 9.08685282e-32 -1.57098948e-09] [ 1.81871627e-31 -2.42316075e-32 -1.57098948e-09] [ 2.79802502e-31 -9.69264301e-32 1.57098948e-09]] stress = [-3.65022923e-11 -3.65022923e-11 -5.35619879e-12 1.01208262e-33 1.75297852e-33 1.80932709e-26] energy per atom = -3.204055142295865 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0