element(s): ['Al', 'Fe'] AFLOW prototype label: A8B5_cI52_217_cg_ce Parameter names: ['a', 'x1', 'x2', 'x3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1624', '0.39340784', '0.16697529', '0.64828855', '0.18690585', '0.46395219'] model name: MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Fe', 'Fe'] representative atom coordinates = [[0.39340784 0.39340784 0.39340784] [0.18690585 0.18690585 0.46395219] [0.16697529 0.16697529 0.16697529] [0.64828855 0. 0. ]] spacegroup = 217 cell = [[9.1624, 0, 0], [0, 9.1624, 0], [0, 0, 9.1624]] ========================================= Step Time Energy fmax BFGS: 0 12:38:11 -174.153965 1.219333 BFGS: 1 12:38:11 -174.777315 0.843274 BFGS: 2 12:38:12 -175.433136 0.773178 BFGS: 3 12:38:13 -175.913951 1.084620 BFGS: 4 12:38:13 -176.303548 0.973166 BFGS: 5 12:38:14 -176.642442 0.746902 BFGS: 6 12:38:14 -176.903538 0.484392 BFGS: 7 12:38:15 -177.031426 0.326947 BFGS: 8 12:38:15 -177.065550 0.333034 BFGS: 9 12:38:16 -177.107863 0.321736 BFGS: 10 12:38:16 -177.173611 0.209276 BFGS: 11 12:38:17 -177.191986 0.156245 BFGS: 12 12:38:17 -177.198207 0.153040 BFGS: 13 12:38:18 -177.206791 0.146368 BFGS: 14 12:38:19 -177.209088 0.143284 BFGS: 15 12:38:19 -177.212452 0.137302 BFGS: 16 12:38:20 -177.217921 0.125966 BFGS: 17 12:38:20 -177.229457 0.126571 BFGS: 18 12:38:21 -177.241180 0.143732 BFGS: 19 12:38:21 -177.252869 0.129813 BFGS: 20 12:38:22 -177.262768 0.123337 BFGS: 21 12:38:22 -177.268000 0.079712 BFGS: 22 12:38:23 -177.269195 0.042930 BFGS: 23 12:38:23 -177.269787 0.010002 BFGS: 24 12:38:24 -177.269845 0.004256 BFGS: 25 12:38:25 -177.269854 0.000510 BFGS: 26 12:38:25 -177.269854 0.000064 BFGS: 27 12:38:26 -177.269854 0.000009 BFGS: 28 12:38:26 -177.269854 0.000001 BFGS: 29 12:38:27 -177.269854 0.000000 BFGS: 30 12:38:28 -177.269854 0.000000 Minimization converged after 30 steps. Maximum force component: 2.977173470310742e-09 eV/Angstrom Maximum stress component: 3.9242148059021796e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[3.92273557e-01 3.92273557e-01 3.92273557e-01] [6.07726443e-01 6.07726443e-01 3.92273557e-01] [6.07726443e-01 3.92273557e-01 6.07726443e-01] [3.92273557e-01 6.07726443e-01 6.07726443e-01] [8.92273557e-01 8.92273557e-01 8.92273557e-01] [1.07726443e-01 1.07726443e-01 8.92273557e-01] [1.07726443e-01 8.92273557e-01 1.07726443e-01] [8.92273557e-01 1.07726443e-01 1.07726443e-01] [1.89582850e-01 1.89582850e-01 4.79366725e-01] [8.10417150e-01 8.10417150e-01 4.79366725e-01] [8.10417150e-01 1.89582850e-01 5.20633275e-01] [1.89582850e-01 8.10417150e-01 5.20633275e-01] [4.79366725e-01 1.89582850e-01 1.89582850e-01] [4.79366725e-01 8.10417150e-01 8.10417150e-01] [5.20633275e-01 8.10417150e-01 1.89582850e-01] [5.20633275e-01 1.89582850e-01 8.10417150e-01] [1.89582850e-01 4.79366725e-01 1.89582850e-01] [8.10417150e-01 4.79366725e-01 8.10417150e-01] [1.89582850e-01 5.20633275e-01 8.10417150e-01] [8.10417150e-01 5.20633275e-01 1.89582850e-01] [6.89582850e-01 6.89582850e-01 9.79366725e-01] [3.10417150e-01 3.10417150e-01 9.79366725e-01] [3.10417150e-01 6.89582850e-01 2.06332748e-02] [6.89582850e-01 3.10417150e-01 2.06332748e-02] [9.79366725e-01 6.89582850e-01 6.89582850e-01] [9.79366725e-01 3.10417150e-01 3.10417150e-01] [2.06332748e-02 3.10417150e-01 6.89582850e-01] [2.06332748e-02 6.89582850e-01 3.10417150e-01] [6.89582850e-01 9.79366725e-01 6.89582850e-01] [3.10417150e-01 9.79366725e-01 3.10417150e-01] [6.89582850e-01 2.06332748e-02 3.10417150e-01] [3.10417150e-01 2.06332748e-02 6.89582850e-01] [1.86771728e-01 1.86771728e-01 1.86771728e-01] [8.13228272e-01 8.13228272e-01 1.86771728e-01] [8.13228272e-01 1.86771728e-01 8.13228272e-01] [1.86771728e-01 8.13228272e-01 8.13228272e-01] [6.86771728e-01 6.86771728e-01 6.86771728e-01] [3.13228272e-01 3.13228272e-01 6.86771728e-01] [3.13228272e-01 6.86771728e-01 3.13228272e-01] [6.86771728e-01 3.13228272e-01 3.13228272e-01] [6.44327326e-01 4.84686556e-17 4.84686556e-17] [3.55672674e-01 4.84686556e-17 4.84686556e-17] [4.84686556e-17 6.44327326e-01 4.84686556e-17] [4.84686556e-17 3.55672674e-01 4.84686556e-17] [4.84686556e-17 4.84686556e-17 6.44327326e-01] [4.84686556e-17 4.84686556e-17 3.55672674e-01] [1.44327326e-01 5.00000000e-01 5.00000000e-01] [8.55672674e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.44327326e-01 5.00000000e-01] [5.00000000e-01 8.55672674e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.44327326e-01] [5.00000000e-01 5.00000000e-01 8.55672674e-01]] cellpar = Cell([[9.09463277061417, 1.532451873607601e-32, -2.661774476856258e-33], [-2.365461608880223e-32, 9.09463277061417, 7.307612631097773e-19], [1.1413627511773715e-32, 7.30761263109768e-19, 9.09463277061417]]) forces = [[-3.84658742e-10 -3.84658742e-10 -3.84658742e-10] [ 3.84658742e-10 3.84658742e-10 -3.84658742e-10] [ 3.84658742e-10 -3.84658742e-10 3.84658742e-10] [-3.84658742e-10 3.84658742e-10 3.84658742e-10] [-3.84658742e-10 -3.84658742e-10 -3.84658742e-10] [ 3.84658742e-10 3.84658742e-10 -3.84658742e-10] [ 3.84658742e-10 -3.84658742e-10 3.84658742e-10] [-3.84658742e-10 3.84658742e-10 3.84658742e-10] [-2.97717347e-09 -2.97717347e-09 -4.88175718e-10] [ 2.97717347e-09 2.97717347e-09 -4.88175718e-10] [ 2.97717347e-09 -2.97717347e-09 4.88175718e-10] [-2.97717347e-09 2.97717347e-09 4.88175718e-10] [-4.88175718e-10 -2.97717347e-09 -2.97717347e-09] [-4.88175718e-10 2.97717347e-09 2.97717347e-09] [ 4.88175718e-10 2.97717347e-09 -2.97717347e-09] [ 4.88175718e-10 -2.97717347e-09 2.97717347e-09] [-2.97717347e-09 -4.88175718e-10 -2.97717347e-09] [ 2.97717347e-09 -4.88175718e-10 2.97717347e-09] [-2.97717347e-09 4.88175718e-10 2.97717347e-09] [ 2.97717347e-09 4.88175718e-10 -2.97717347e-09] [-2.97717347e-09 -2.97717347e-09 -4.88175718e-10] [ 2.97717347e-09 2.97717347e-09 -4.88175718e-10] [ 2.97717347e-09 -2.97717347e-09 4.88175718e-10] [-2.97717347e-09 2.97717347e-09 4.88175718e-10] [-4.88175718e-10 -2.97717347e-09 -2.97717347e-09] [-4.88175718e-10 2.97717347e-09 2.97717347e-09] [ 4.88175718e-10 2.97717347e-09 -2.97717347e-09] [ 4.88175718e-10 -2.97717347e-09 2.97717347e-09] [-2.97717347e-09 -4.88175718e-10 -2.97717347e-09] [ 2.97717347e-09 -4.88175718e-10 2.97717347e-09] [-2.97717347e-09 4.88175718e-10 2.97717347e-09] [ 2.97717347e-09 4.88175718e-10 -2.97717347e-09] [-3.82672884e-10 -3.82672884e-10 -3.82672884e-10] [ 3.82672884e-10 3.82672884e-10 -3.82672884e-10] [ 3.82672884e-10 -3.82672884e-10 3.82672884e-10] [-3.82672884e-10 3.82672884e-10 3.82672884e-10] [-3.82672884e-10 -3.82672884e-10 -3.82672884e-10] [ 3.82672884e-10 3.82672884e-10 -3.82672884e-10] [ 3.82672884e-10 -3.82672884e-10 3.82672884e-10] [-3.82672884e-10 3.82672884e-10 3.82672884e-10] [-2.58303789e-09 -4.35243660e-42 7.55991418e-43] [ 2.58303789e-09 4.35243662e-42 2.98933343e-31] [ 6.71833280e-42 -2.58303789e-09 -2.07549230e-28] [ 2.98933343e-31 2.58303789e-09 2.07250297e-28] [-3.24167375e-42 -2.07549230e-28 -2.58303789e-09] [ 3.24167375e-42 2.07848164e-28 2.58303789e-09] [-2.58303789e-09 -7.47333358e-32 -3.73666679e-32] [ 2.58303789e-09 -1.49466672e-31 1.49466672e-31] [ 6.71833280e-42 -2.58303789e-09 -2.07549230e-28] [ 1.49466672e-31 2.58303789e-09 2.07250297e-28] [-3.24167375e-42 -2.07474497e-28 -2.58303789e-09] [-1.49466672e-31 2.07698697e-28 2.58303789e-09]] stress = [-3.92421481e-11 -3.92421481e-11 -3.92421481e-11 1.87950417e-27 -4.30882706e-59 -4.84854620e-59] energy per atom = -3.4090356535266904 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0