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: Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 ==== 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 17:06:00 -174.153965 1.2193 BFGS: 1 17:06:00 -174.777315 0.8433 BFGS: 2 17:06:00 -175.433136 0.7732 BFGS: 3 17:06:00 -175.913951 1.0846 BFGS: 4 17:06:00 -176.303548 0.9732 BFGS: 5 17:06:01 -176.642442 0.7469 BFGS: 6 17:06:01 -176.903538 0.4844 BFGS: 7 17:06:02 -177.031426 0.3269 BFGS: 8 17:06:02 -177.065550 0.3330 BFGS: 9 17:06:02 -177.107863 0.3217 BFGS: 10 17:06:03 -177.173611 0.2093 BFGS: 11 17:06:03 -177.191986 0.1562 BFGS: 12 17:06:03 -177.198207 0.1530 BFGS: 13 17:06:03 -177.206791 0.1464 BFGS: 14 17:06:03 -177.209088 0.1433 BFGS: 15 17:06:04 -177.212452 0.1373 BFGS: 16 17:06:04 -177.217921 0.1260 BFGS: 17 17:06:04 -177.229457 0.1266 BFGS: 18 17:06:04 -177.241180 0.1437 BFGS: 19 17:06:04 -177.252869 0.1298 BFGS: 20 17:06:04 -177.262768 0.1233 BFGS: 21 17:06:05 -177.268000 0.0797 BFGS: 22 17:06:05 -177.269195 0.0429 BFGS: 23 17:06:05 -177.269787 0.0100 BFGS: 24 17:06:05 -177.269845 0.0043 BFGS: 25 17:06:06 -177.269854 0.0005 BFGS: 26 17:06:06 -177.269854 0.0001 BFGS: 27 17:06:06 -177.269854 0.0000 BFGS: 28 17:06:06 -177.269854 0.0000 BFGS: 29 17:06:06 -177.269854 0.0000 BFGS: 30 17:06:06 -177.269854 0.0000 Minimization converged after 30 steps. Maximum force component: 2.977178679351097e-09 eV/Angstrom Maximum stress component: 3.9242426300812375e-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([[9.094632770614183, -2.7120053133863884e-32, -8.401176514909729e-33], [-4.4397724374547836e-32, 9.094632770614183, 1.338149567332002e-18], [-2.70861143093389e-32, 1.3381495673319799e-18, 9.094632770614183]]) forces = [[-3.84639811e-10 -3.84639811e-10 -3.84639811e-10] [ 3.84639811e-10 3.84639811e-10 -3.84639811e-10] [ 3.84639811e-10 -3.84639811e-10 3.84639811e-10] [-3.84639811e-10 3.84639811e-10 3.84639811e-10] [-3.84639811e-10 -3.84639811e-10 -3.84639811e-10] [ 3.84639811e-10 3.84639811e-10 -3.84639811e-10] [ 3.84639811e-10 -3.84639811e-10 3.84639811e-10] [-3.84639811e-10 3.84639811e-10 3.84639811e-10] [-2.97717868e-09 -2.97717868e-09 -4.88175182e-10] [ 2.97717868e-09 2.97717868e-09 -4.88175182e-10] [ 2.97717868e-09 -2.97717868e-09 4.88175182e-10] [-2.97717868e-09 2.97717868e-09 4.88175182e-10] [-4.88175182e-10 -2.97717868e-09 -2.97717868e-09] [-4.88175182e-10 2.97717868e-09 2.97717868e-09] [ 4.88175182e-10 2.97717868e-09 -2.97717868e-09] [ 4.88175182e-10 -2.97717868e-09 2.97717868e-09] [-2.97717868e-09 -4.88175182e-10 -2.97717868e-09] [ 2.97717868e-09 -4.88175182e-10 2.97717868e-09] [-2.97717868e-09 4.88175182e-10 2.97717868e-09] [ 2.97717868e-09 4.88175182e-10 -2.97717868e-09] [-2.97717868e-09 -2.97717868e-09 -4.88175182e-10] [ 2.97717868e-09 2.97717868e-09 -4.88175182e-10] [ 2.97717868e-09 -2.97717868e-09 4.88175182e-10] [-2.97717868e-09 2.97717868e-09 4.88175182e-10] [-4.88175182e-10 -2.97717868e-09 -2.97717868e-09] [-4.88175182e-10 2.97717868e-09 2.97717868e-09] [ 4.88175182e-10 2.97717868e-09 -2.97717868e-09] [ 4.88175182e-10 -2.97717868e-09 2.97717868e-09] [-2.97717868e-09 -4.88175182e-10 -2.97717868e-09] [ 2.97717868e-09 -4.88175182e-10 2.97717868e-09] [-2.97717868e-09 4.88175182e-10 2.97717868e-09] [ 2.97717868e-09 4.88175182e-10 -2.97717868e-09] [-3.82684257e-10 -3.82684257e-10 -3.82684257e-10] [ 3.82684257e-10 3.82684257e-10 -3.82684257e-10] [ 3.82684257e-10 -3.82684257e-10 3.82684257e-10] [-3.82684257e-10 3.82684257e-10 3.82684257e-10] [-3.82684257e-10 -3.82684257e-10 -3.82684257e-10] [ 3.82684257e-10 3.82684257e-10 -3.82684257e-10] [ 3.82684257e-10 -3.82684257e-10 3.82684257e-10] [-3.82684257e-10 3.82684257e-10 3.82684257e-10] [-2.58303468e-09 -9.71533366e-31 -7.47333358e-32] [ 2.58303468e-09 -7.70256905e-42 5.97866687e-31] [ 1.26097298e-41 -2.58303468e-09 -3.80655734e-28] [ 6.72600022e-31 2.58303468e-09 3.81403067e-28] [ 7.47333358e-31 -3.80095234e-28 -2.58303468e-09] [ 8.96800030e-31 3.80655734e-28 2.58303468e-09] [-2.58303468e-09 -8.96800030e-31 2.38608085e-42] [ 2.58303468e-09 5.97866687e-31 5.97866687e-31] [ 1.26097298e-41 -2.58303468e-09 -3.80655734e-28] [ 5.97866687e-31 2.58303468e-09 3.80356801e-28] [ 8.96800030e-31 -3.79908401e-28 -2.58303468e-09] [-7.69292992e-42 3.80655734e-28 2.58303468e-09]] stress = [-3.92424263e-11 -3.92424263e-11 -3.92424263e-11 -1.34439823e-26 -7.94783519e-33 -2.77861578e-48] energy per atom = -3.4090356535266984 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0