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_002 ==== 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 17:06:43 -174.153965 1.2193 BFGS: 1 17:06:43 -174.777315 0.8433 BFGS: 2 17:06:44 -175.433136 0.7732 BFGS: 3 17:06:44 -175.913951 1.0846 BFGS: 4 17:06:44 -176.303548 0.9732 BFGS: 5 17:06:44 -176.642442 0.7469 BFGS: 6 17:06:44 -176.903538 0.4844 BFGS: 7 17:06:44 -177.031426 0.3269 BFGS: 8 17:06:45 -177.065550 0.3330 BFGS: 9 17:06:45 -177.107863 0.3217 BFGS: 10 17:06:45 -177.173611 0.2093 BFGS: 11 17:06:46 -177.191986 0.1562 BFGS: 12 17:06:46 -177.198207 0.1530 BFGS: 13 17:06:46 -177.206791 0.1464 BFGS: 14 17:06:46 -177.209088 0.1433 BFGS: 15 17:06:46 -177.212452 0.1373 BFGS: 16 17:06:46 -177.217921 0.1260 BFGS: 17 17:06:46 -177.229457 0.1266 BFGS: 18 17:06:47 -177.241180 0.1437 BFGS: 19 17:06:47 -177.252869 0.1298 BFGS: 20 17:06:47 -177.262768 0.1233 BFGS: 21 17:06:47 -177.268000 0.0797 BFGS: 22 17:06:47 -177.269195 0.0429 BFGS: 23 17:06:48 -177.269787 0.0100 BFGS: 24 17:06:48 -177.269845 0.0043 BFGS: 25 17:06:48 -177.269854 0.0005 BFGS: 26 17:06:48 -177.269854 0.0001 BFGS: 27 17:06:48 -177.269854 0.0000 BFGS: 28 17:06:48 -177.269854 0.0000 BFGS: 29 17:06:49 -177.269854 0.0000 BFGS: 30 17:06:49 -177.269854 0.0000 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