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 15:58:51 -174.153965 1.219333 BFGS: 1 15:58:52 -174.777315 0.843274 BFGS: 2 15:58:52 -175.433136 0.773178 BFGS: 3 15:58:52 -175.913951 1.084620 BFGS: 4 15:58:52 -176.303548 0.973166 BFGS: 5 15:58:52 -176.642442 0.746902 BFGS: 6 15:58:52 -176.903538 0.484392 BFGS: 7 15:58:52 -177.031426 0.326947 BFGS: 8 15:58:52 -177.065550 0.333034 BFGS: 9 15:58:52 -177.107863 0.321736 BFGS: 10 15:58:52 -177.173611 0.209276 BFGS: 11 15:58:52 -177.191986 0.156245 BFGS: 12 15:58:52 -177.198207 0.153040 BFGS: 13 15:58:52 -177.206791 0.146368 BFGS: 14 15:58:52 -177.209088 0.143284 BFGS: 15 15:58:53 -177.212452 0.137302 BFGS: 16 15:58:53 -177.217921 0.125966 BFGS: 17 15:58:53 -177.229457 0.126571 BFGS: 18 15:58:53 -177.241180 0.143732 BFGS: 19 15:58:53 -177.252869 0.129813 BFGS: 20 15:58:53 -177.262768 0.123337 BFGS: 21 15:58:53 -177.268000 0.079712 BFGS: 22 15:58:53 -177.269195 0.042930 BFGS: 23 15:58:53 -177.269787 0.010002 BFGS: 24 15:58:53 -177.269845 0.004256 BFGS: 25 15:58:54 -177.269854 0.000510 BFGS: 26 15:58:54 -177.269854 0.000064 BFGS: 27 15:58:54 -177.269854 0.000009 BFGS: 28 15:58:54 -177.269854 0.000001 BFGS: 29 15:58:54 -177.269854 0.000000 BFGS: 30 15:58:54 -177.269854 0.000000 Minimization converged after 30 steps. Maximum force component: 2.9771643826157793e-09 eV/Angstrom Maximum stress component: 3.924245644370753e-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 = [[0.39227356 0.39227356 0.39227356] [0.60772644 0.60772644 0.39227356] [0.60772644 0.39227356 0.60772644] [0.39227356 0.60772644 0.60772644] [0.89227356 0.89227356 0.89227356] [0.10772644 0.10772644 0.89227356] [0.10772644 0.89227356 0.10772644] [0.89227356 0.10772644 0.10772644] [0.18958285 0.18958285 0.47936673] [0.81041715 0.81041715 0.47936673] [0.81041715 0.18958285 0.52063327] [0.18958285 0.81041715 0.52063327] [0.47936673 0.18958285 0.18958285] [0.47936673 0.81041715 0.81041715] [0.52063327 0.81041715 0.18958285] [0.52063327 0.18958285 0.81041715] [0.18958285 0.47936673 0.18958285] [0.81041715 0.47936673 0.81041715] [0.18958285 0.52063327 0.81041715] [0.81041715 0.52063327 0.18958285] [0.68958285 0.68958285 0.97936673] [0.31041715 0.31041715 0.97936673] [0.31041715 0.68958285 0.02063327] [0.68958285 0.31041715 0.02063327] [0.97936673 0.68958285 0.68958285] [0.97936673 0.31041715 0.31041715] [0.02063327 0.31041715 0.68958285] [0.02063327 0.68958285 0.31041715] [0.68958285 0.97936673 0.68958285] [0.31041715 0.97936673 0.31041715] [0.68958285 0.02063327 0.31041715] [0.31041715 0.02063327 0.68958285] [0.18677173 0.18677173 0.18677173] [0.81322827 0.81322827 0.18677173] [0.81322827 0.18677173 0.81322827] [0.18677173 0.81322827 0.81322827] [0.68677173 0.68677173 0.68677173] [0.31322827 0.31322827 0.68677173] [0.31322827 0.68677173 0.31322827] [0.68677173 0.31322827 0.31322827] [0.64432733 1. 1. ] [0.35567267 1. 1. ] [1. 0.64432733 1. ] [1. 0.35567267 1. ] [1. 1. 0.64432733] [1. 1. 0.35567267] [0.14432733 0.5 0.5 ] [0.85567267 0.5 0.5 ] [0.5 0.14432733 0.5 ] [0.5 0.85567267 0.5 ] [0.5 0.5 0.14432733] [0.5 0.5 0.85567267]] cellpar = Cell([[9.094632770614183, 1.2196166233862402e-32, 4.545170972470883e-33], [2.5794420635908933e-32, 9.094632770614183, -2.4659700535730492e-18], [3.5361791403837326e-33, -2.465970053573046e-18, 9.094632770614183]]) forces = [[-3.84669800e-10 -3.84669800e-10 -3.84669800e-10] [ 3.84669800e-10 3.84669800e-10 -3.84669800e-10] [ 3.84669800e-10 -3.84669800e-10 3.84669800e-10] [-3.84669800e-10 3.84669800e-10 3.84669800e-10] [-3.84669800e-10 -3.84669800e-10 -3.84669800e-10] [ 3.84669800e-10 3.84669800e-10 -3.84669800e-10] [ 3.84669800e-10 -3.84669800e-10 3.84669800e-10] [-3.84669800e-10 3.84669800e-10 3.84669800e-10] [-2.97716438e-09 -2.97716438e-09 -4.88175035e-10] [ 2.97716438e-09 2.97716438e-09 -4.88175035e-10] [ 2.97716438e-09 -2.97716438e-09 4.88175035e-10] [-2.97716438e-09 2.97716438e-09 4.88175035e-10] [-4.88175035e-10 -2.97716438e-09 -2.97716438e-09] [-4.88175035e-10 2.97716438e-09 2.97716438e-09] [ 4.88175035e-10 2.97716438e-09 -2.97716438e-09] [ 4.88175035e-10 -2.97716438e-09 2.97716438e-09] [-2.97716438e-09 -4.88175035e-10 -2.97716438e-09] [ 2.97716438e-09 -4.88175035e-10 2.97716438e-09] [-2.97716438e-09 4.88175035e-10 2.97716438e-09] [ 2.97716438e-09 4.88175035e-10 -2.97716438e-09] [-2.97716438e-09 -2.97716438e-09 -4.88175035e-10] [ 2.97716438e-09 2.97716438e-09 -4.88175035e-10] [ 2.97716438e-09 -2.97716438e-09 4.88175035e-10] [-2.97716438e-09 2.97716438e-09 4.88175035e-10] [-4.88175035e-10 -2.97716438e-09 -2.97716438e-09] [-4.88175035e-10 2.97716438e-09 2.97716438e-09] [ 4.88175035e-10 2.97716438e-09 -2.97716438e-09] [ 4.88175035e-10 -2.97716438e-09 2.97716438e-09] [-2.97716438e-09 -4.88175035e-10 -2.97716438e-09] [ 2.97716438e-09 -4.88175035e-10 2.97716438e-09] [-2.97716438e-09 4.88175035e-10 2.97716438e-09] [ 2.97716438e-09 4.88175035e-10 -2.97716438e-09] [-3.82665064e-10 -3.82665064e-10 -3.82665064e-10] [ 3.82665064e-10 3.82665064e-10 -3.82665064e-10] [ 3.82665064e-10 -3.82665064e-10 3.82665064e-10] [-3.82665064e-10 3.82665064e-10 3.82665064e-10] [-3.82665064e-10 -3.82665064e-10 -3.82665064e-10] [ 3.82665064e-10 3.82665064e-10 -3.82665064e-10] [ 3.82665064e-10 -3.82665064e-10 3.82665064e-10] [-3.82665064e-10 3.82665064e-10 3.82665064e-10] [-2.58304692e-09 -3.73666679e-32 3.73666679e-32] [ 2.58304692e-09 3.46394082e-42 1.29091412e-42] [-7.32610107e-42 -2.58304692e-09 7.00381920e-28] [ 1.86833340e-32 2.58304692e-09 -7.00381920e-28] [ 1.86833340e-32 7.00400603e-28 -2.58304692e-09] [ 1.00434145e-42 -7.00381920e-28 2.58304692e-09] [-2.58304692e-09 -3.46394081e-42 -1.86833340e-32] [ 2.58304692e-09 3.73666679e-32 1.29091411e-42] [-7.32610107e-42 -2.58304692e-09 7.00419286e-28] [ 4.67083350e-33 2.58304692e-09 -7.00311857e-28] [ 2.80250009e-32 7.00381920e-28 -2.58304692e-09] [ 7.47333358e-32 -7.00381920e-28 2.58304692e-09]] stress = [-3.92424564e-11 -3.92424564e-11 -3.92424564e-11 -3.99448321e-27 -7.85413787e-62 9.97529400e-60] energy per atom = -3.4090356535266944 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0