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 15:59:36 -174.153965 1.219333 BFGS: 1 15:59:37 -174.777315 0.843274 BFGS: 2 15:59:37 -175.433136 0.773178 BFGS: 3 15:59:38 -175.913951 1.084620 BFGS: 4 15:59:38 -176.303548 0.973166 BFGS: 5 15:59:38 -176.642442 0.746902 BFGS: 6 15:59:38 -176.903538 0.484392 BFGS: 7 15:59:38 -177.031426 0.326947 BFGS: 8 15:59:38 -177.065550 0.333034 BFGS: 9 15:59:39 -177.107863 0.321736 BFGS: 10 15:59:39 -177.173611 0.209276 BFGS: 11 15:59:39 -177.191986 0.156245 BFGS: 12 15:59:39 -177.198207 0.153040 BFGS: 13 15:59:39 -177.206791 0.146368 BFGS: 14 15:59:39 -177.209088 0.143284 BFGS: 15 15:59:39 -177.212452 0.137302 BFGS: 16 15:59:39 -177.217921 0.125966 BFGS: 17 15:59:40 -177.229457 0.126571 BFGS: 18 15:59:40 -177.241180 0.143732 BFGS: 19 15:59:40 -177.252869 0.129813 BFGS: 20 15:59:41 -177.262768 0.123337 BFGS: 21 15:59:41 -177.268000 0.079712 BFGS: 22 15:59:41 -177.269195 0.042930 BFGS: 23 15:59:41 -177.269787 0.010002 BFGS: 24 15:59:41 -177.269845 0.004256 BFGS: 25 15:59:41 -177.269854 0.000510 BFGS: 26 15:59:42 -177.269854 0.000064 BFGS: 27 15:59:42 -177.269854 0.000009 BFGS: 28 15:59:42 -177.269854 0.000001 BFGS: 29 15:59:43 -177.269854 0.000000 BFGS: 30 15:59:43 -177.269854 0.000000 Minimization converged after 30 steps. Maximum force component: 2.9771803841978914e-09 eV/Angstrom Maximum stress component: 3.924214107313061e-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([[9.09463277061417, -1.8475434053776137e-33, -3.368226667562239e-33], [-2.0500818416101063e-32, 9.09463277061417, 3.4904383618409765e-19], [4.026051127884433e-33, 3.490438361840763e-19, 9.09463277061417]]) forces = [[-3.84647764e-10 -3.84647764e-10 -3.84647764e-10] [ 3.84647764e-10 3.84647764e-10 -3.84647764e-10] [ 3.84647764e-10 -3.84647764e-10 3.84647764e-10] [-3.84647764e-10 3.84647764e-10 3.84647764e-10] [-3.84647764e-10 -3.84647764e-10 -3.84647764e-10] [ 3.84647764e-10 3.84647764e-10 -3.84647764e-10] [ 3.84647764e-10 -3.84647764e-10 3.84647764e-10] [-3.84647764e-10 3.84647764e-10 3.84647764e-10] [-2.97718038e-09 -2.97718038e-09 -4.88179767e-10] [ 2.97718038e-09 2.97718038e-09 -4.88179767e-10] [ 2.97718038e-09 -2.97718038e-09 4.88179767e-10] [-2.97718038e-09 2.97718038e-09 4.88179767e-10] [-4.88179767e-10 -2.97718038e-09 -2.97718038e-09] [-4.88179767e-10 2.97718038e-09 2.97718038e-09] [ 4.88179767e-10 2.97718038e-09 -2.97718038e-09] [ 4.88179767e-10 -2.97718038e-09 2.97718038e-09] [-2.97718038e-09 -4.88179767e-10 -2.97718038e-09] [ 2.97718038e-09 -4.88179767e-10 2.97718038e-09] [-2.97718038e-09 4.88179767e-10 2.97718038e-09] [ 2.97718038e-09 4.88179767e-10 -2.97718038e-09] [-2.97718038e-09 -2.97718038e-09 -4.88179767e-10] [ 2.97718038e-09 2.97718038e-09 -4.88179767e-10] [ 2.97718038e-09 -2.97718038e-09 4.88179767e-10] [-2.97718038e-09 2.97718038e-09 4.88179767e-10] [-4.88179767e-10 -2.97718038e-09 -2.97718038e-09] [-4.88179767e-10 2.97718038e-09 2.97718038e-09] [ 4.88179767e-10 2.97718038e-09 -2.97718038e-09] [ 4.88179767e-10 -2.97718038e-09 2.97718038e-09] [-2.97718038e-09 -4.88179767e-10 -2.97718038e-09] [ 2.97718038e-09 -4.88179767e-10 2.97718038e-09] [-2.97718038e-09 4.88179767e-10 2.97718038e-09] [ 2.97718038e-09 4.88179767e-10 -2.97718038e-09] [-3.82680730e-10 -3.82680730e-10 -3.82680730e-10] [ 3.82680730e-10 3.82680730e-10 -3.82680730e-10] [ 3.82680730e-10 -3.82680730e-10 3.82680730e-10] [-3.82680730e-10 3.82680730e-10 3.82680730e-10] [-3.82680730e-10 -3.82680730e-10 -3.82680730e-10] [ 3.82680730e-10 3.82680730e-10 -3.82680730e-10] [ 3.82680730e-10 -3.82680730e-10 3.82680730e-10] [-3.82680730e-10 3.82680730e-10 3.82680730e-10] [-2.58304854e-09 2.98933343e-31 -7.47333358e-32] [ 2.58304854e-09 -4.48400015e-31 -9.56640399e-43] [ 5.82262202e-42 -2.58304854e-09 -9.88361492e-29] [-5.82262202e-42 2.58304854e-09 9.86866825e-29] [-2.24200008e-31 -9.91350825e-29 -2.58304854e-09] [-4.48400015e-31 9.91350825e-29 2.58304854e-09] [-2.58304854e-09 2.98933343e-31 3.73666679e-32] [ 2.58304854e-09 1.49466672e-31 1.49466672e-31] [-7.47333358e-32 -2.58304854e-09 -9.88361492e-29] [ 1.49466672e-31 2.58304854e-09 9.93592825e-29] [ 2.24200008e-31 -9.91724492e-29 -2.58304854e-09] [ 1.49466672e-31 9.92845492e-29 2.58304854e-09]] stress = [-3.92421411e-11 -3.92421411e-11 -3.92421411e-11 8.09717491e-30 7.94783519e-34 -3.22527200e-51] energy per atom = -3.409035653526693 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0