element(s): ['Al', 'Mg'] AFLOW prototype label: A12B17_cI58_217_g_acg Parameter names: ['a', 'x2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.5255', '0.67239686', '0.090442832', '0.72399288', '0.35667725', '0.95944082'] model name: EAM_Dynamo_MendelevAstaRahman_2009_AlMg__MO_658278549784_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Mg', 'Mg', 'Mg'] representative atom coordinates = [[0.09044283 0.09044283 0.72399288] [0. 0. 0. ] [0.17239686 0.17239686 0.17239686] [0.35667725 0.35667725 0.95944082]] spacegroup = 217 cell = [[10.5255, 0, 0], [0, 10.5255, 0], [0, 0, 10.5255]] ========================================= Step Time Energy fmax BFGS: 0 14:16:11 -134.720078 0.1290 BFGS: 1 14:16:11 -134.732062 0.1233 BFGS: 2 14:16:11 -134.805500 0.0626 BFGS: 3 14:16:11 -134.806303 0.0572 BFGS: 4 14:16:12 -134.810710 0.0294 BFGS: 5 14:16:12 -134.810810 0.0287 BFGS: 6 14:16:12 -134.811196 0.0258 BFGS: 7 14:16:12 -134.811611 0.0226 BFGS: 8 14:16:12 -134.812039 0.0193 BFGS: 9 14:16:12 -134.812266 0.0180 BFGS: 10 14:16:12 -134.812427 0.0176 BFGS: 11 14:16:12 -134.812622 0.0170 BFGS: 12 14:16:13 -134.812854 0.0156 BFGS: 13 14:16:13 -134.813018 0.0137 BFGS: 14 14:16:13 -134.813099 0.0122 BFGS: 15 14:16:13 -134.813167 0.0109 BFGS: 16 14:16:13 -134.813289 0.0090 BFGS: 17 14:16:13 -134.813491 0.0098 BFGS: 18 14:16:14 -134.813703 0.0072 BFGS: 19 14:16:14 -134.813802 0.0029 BFGS: 20 14:16:14 -134.813818 0.0009 BFGS: 21 14:16:14 -134.813819 0.0007 BFGS: 22 14:16:14 -134.813820 0.0006 BFGS: 23 14:16:15 -134.813820 0.0003 BFGS: 24 14:16:15 -134.813821 0.0001 BFGS: 25 14:16:15 -134.813821 0.0000 BFGS: 26 14:16:15 -134.813821 0.0000 BFGS: 27 14:16:15 -134.813821 0.0000 BFGS: 28 14:16:15 -134.813821 0.0000 BFGS: 29 14:16:16 -134.813821 0.0000 Minimization converged after 29 steps. Maximum force component: 5.647928659227183e-10 eV/Angstrom Maximum stress component: 2.6314086028358457e-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', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg'] basis = [[9.00144159e-02 9.00144159e-02 7.26001457e-01] [9.09985584e-01 9.09985584e-01 7.26001457e-01] [9.09985584e-01 9.00144159e-02 2.73998543e-01] [9.00144159e-02 9.09985584e-01 2.73998543e-01] [7.26001457e-01 9.00144159e-02 9.00144159e-02] [7.26001457e-01 9.09985584e-01 9.09985584e-01] [2.73998543e-01 9.09985584e-01 9.00144159e-02] [2.73998543e-01 9.00144159e-02 9.09985584e-01] [9.00144159e-02 7.26001457e-01 9.00144159e-02] [9.09985584e-01 7.26001457e-01 9.09985584e-01] [9.00144159e-02 2.73998543e-01 9.09985584e-01] [9.09985584e-01 2.73998543e-01 9.00144159e-02] [5.90014416e-01 5.90014416e-01 2.26001457e-01] [4.09985584e-01 4.09985584e-01 2.26001457e-01] [4.09985584e-01 5.90014416e-01 7.73998543e-01] [5.90014416e-01 4.09985584e-01 7.73998543e-01] [2.26001457e-01 5.90014416e-01 5.90014416e-01] [2.26001457e-01 4.09985584e-01 4.09985584e-01] [7.73998543e-01 4.09985584e-01 5.90014416e-01] [7.73998543e-01 5.90014416e-01 4.09985584e-01] [5.90014416e-01 2.26001457e-01 5.90014416e-01] [4.09985584e-01 2.26001457e-01 4.09985584e-01] [5.90014416e-01 7.73998543e-01 4.09985584e-01] [4.09985584e-01 7.73998543e-01 5.90014416e-01] [4.21917448e-17 4.21917448e-17 5.39258398e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.74611898e-01 1.74611898e-01 1.74611898e-01] [8.25388102e-01 8.25388102e-01 1.74611898e-01] [8.25388102e-01 1.74611898e-01 8.25388102e-01] [1.74611898e-01 8.25388102e-01 8.25388102e-01] [6.74611898e-01 6.74611898e-01 6.74611898e-01] [3.25388102e-01 3.25388102e-01 6.74611898e-01] [3.25388102e-01 6.74611898e-01 3.25388102e-01] [6.74611898e-01 3.25388102e-01 3.25388102e-01] [3.58277328e-01 3.58277328e-01 9.59125001e-01] [6.41722672e-01 6.41722672e-01 9.59125001e-01] [6.41722672e-01 3.58277328e-01 4.08749988e-02] [3.58277328e-01 6.41722672e-01 4.08749988e-02] [9.59125001e-01 3.58277328e-01 3.58277328e-01] [9.59125001e-01 6.41722672e-01 6.41722672e-01] [4.08749988e-02 6.41722672e-01 3.58277328e-01] [4.08749988e-02 3.58277328e-01 6.41722672e-01] [3.58277328e-01 9.59125001e-01 3.58277328e-01] [6.41722672e-01 9.59125001e-01 6.41722672e-01] [3.58277328e-01 4.08749988e-02 6.41722672e-01] [6.41722672e-01 4.08749988e-02 3.58277328e-01] [8.58277328e-01 8.58277328e-01 4.59125001e-01] [1.41722672e-01 1.41722672e-01 4.59125001e-01] [1.41722672e-01 8.58277328e-01 5.40874999e-01] [8.58277328e-01 1.41722672e-01 5.40874999e-01] [4.59125001e-01 8.58277328e-01 8.58277328e-01] [4.59125001e-01 1.41722672e-01 1.41722672e-01] [5.40874999e-01 1.41722672e-01 8.58277328e-01] [5.40874999e-01 8.58277328e-01 1.41722672e-01] [8.58277328e-01 4.59125001e-01 8.58277328e-01] [1.41722672e-01 4.59125001e-01 1.41722672e-01] [8.58277328e-01 5.40874999e-01 1.41722672e-01] [1.41722672e-01 5.40874999e-01 8.58277328e-01]] cellpar = Cell([[10.539388171746035, 1.1229111897806029e-32, 1.111153751623281e-32], [3.4648156060971934e-33, 10.539388171746035, -1.7850825672211942e-18], [-1.2004114608978792e-32, -1.785082567221147e-18, 10.539388171746035]]) forces = [[-5.64792866e-10 -5.64792866e-10 9.32851065e-11] [ 5.64792866e-10 5.64792866e-10 9.32851065e-11] [ 5.64792866e-10 -5.64792866e-10 -9.32851065e-11] [-5.64792866e-10 5.64792866e-10 -9.32851065e-11] [ 9.32851065e-11 -5.64792866e-10 -5.64792866e-10] [ 9.32851065e-11 5.64792866e-10 5.64792866e-10] [-9.32851065e-11 5.64792866e-10 -5.64792866e-10] [-9.32851065e-11 -5.64792866e-10 5.64792866e-10] [-5.64792866e-10 9.32851065e-11 -5.64792866e-10] [ 5.64792866e-10 9.32851065e-11 5.64792866e-10] [-5.64792866e-10 -9.32851065e-11 5.64792866e-10] [ 5.64792866e-10 -9.32851065e-11 -5.64792866e-10] [-5.64792866e-10 -5.64792866e-10 9.32851065e-11] [ 5.64792866e-10 5.64792866e-10 9.32851065e-11] [ 5.64792866e-10 -5.64792866e-10 -9.32851065e-11] [-5.64792866e-10 5.64792866e-10 -9.32851065e-11] [ 9.32851065e-11 -5.64792866e-10 -5.64792866e-10] [ 9.32851065e-11 5.64792866e-10 5.64792866e-10] [-9.32851065e-11 5.64792866e-10 -5.64792866e-10] [-9.32851065e-11 -5.64792866e-10 5.64792866e-10] [-5.64792866e-10 9.32851065e-11 -5.64792866e-10] [ 5.64792866e-10 9.32851065e-11 5.64792866e-10] [-5.64792866e-10 -9.32851065e-11 5.64792866e-10] [ 5.64792866e-10 -9.32851065e-11 -5.64792866e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.68958019e-10 1.68958019e-10 1.68958019e-10] [-1.68958019e-10 -1.68958019e-10 1.68958019e-10] [-1.68958019e-10 1.68958019e-10 -1.68958019e-10] [ 1.68958019e-10 -1.68958019e-10 -1.68958019e-10] [ 1.68958019e-10 1.68958019e-10 1.68958019e-10] [-1.68958019e-10 -1.68958019e-10 1.68958019e-10] [-1.68958019e-10 1.68958019e-10 -1.68958019e-10] [ 1.68958019e-10 -1.68958019e-10 -1.68958019e-10] [-1.00260509e-10 -1.00260509e-10 -1.45007700e-10] [ 1.00260509e-10 1.00260509e-10 -1.45007700e-10] [ 1.00260509e-10 -1.00260509e-10 1.45007700e-10] [-1.00260509e-10 1.00260509e-10 1.45007700e-10] [-1.45007700e-10 -1.00260509e-10 -1.00260509e-10] [-1.45007700e-10 1.00260509e-10 1.00260509e-10] [ 1.45007700e-10 1.00260509e-10 -1.00260509e-10] [ 1.45007700e-10 -1.00260509e-10 1.00260509e-10] [-1.00260509e-10 -1.45007700e-10 -1.00260509e-10] [ 1.00260509e-10 -1.45007700e-10 1.00260509e-10] [-1.00260509e-10 1.45007700e-10 1.00260509e-10] [ 1.00260509e-10 1.45007700e-10 -1.00260509e-10] [-1.00260509e-10 -1.00260509e-10 -1.45007700e-10] [ 1.00260509e-10 1.00260509e-10 -1.45007700e-10] [ 1.00260509e-10 -1.00260509e-10 1.45007700e-10] [-1.00260509e-10 1.00260509e-10 1.45007700e-10] [-1.45007700e-10 -1.00260509e-10 -1.00260509e-10] [-1.45007700e-10 1.00260509e-10 1.00260509e-10] [ 1.45007700e-10 1.00260509e-10 -1.00260509e-10] [ 1.45007700e-10 -1.00260509e-10 1.00260509e-10] [-1.00260509e-10 -1.45007700e-10 -1.00260509e-10] [ 1.00260509e-10 -1.45007700e-10 1.00260509e-10] [-1.00260509e-10 1.45007700e-10 1.00260509e-10] [ 1.00260509e-10 1.45007700e-10 -1.00260509e-10]] stress = [ 2.63140860e-11 2.63140860e-11 2.63140860e-11 -1.78144048e-28 9.24716088e-35 -3.17169515e-52] energy per atom = -2.32437621801624 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0