element(s): ['Li'] AFLOW prototype label: A_hR3_166_ac Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0652442', '7.313745', '0.77781729'] model name: MEAM_LAMMPS_KimJungLee_2012_LiMg__MO_427397414195_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Li', 'Li'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.77781729]] spacegroup = 166 cell = [[3.0652, 0, 0], [-1.5326, 2.6545410676801, 0], [0, 0, 22.4184]] ========================================= Step Time Energy fmax BFGS: 0 21:00:08 -14.816749 0.116590 BFGS: 1 21:00:09 -14.817127 0.115528 BFGS: 2 21:00:09 -14.826190 0.066629 BFGS: 3 21:00:09 -14.831859 0.040071 BFGS: 4 21:00:09 -14.834666 0.014393 BFGS: 5 21:00:09 -14.835040 0.014043 BFGS: 6 21:00:09 -14.835059 0.013853 BFGS: 7 21:00:09 -14.835251 0.010057 BFGS: 8 21:00:10 -14.835392 0.005346 BFGS: 9 21:00:10 -14.835480 0.003090 BFGS: 10 21:00:10 -14.835493 0.001213 BFGS: 11 21:00:10 -14.835494 0.000668 BFGS: 12 21:00:10 -14.835494 0.000631 BFGS: 13 21:00:10 -14.835494 0.000609 BFGS: 14 21:00:10 -14.835494 0.000547 BFGS: 15 21:00:10 -14.835494 0.000484 BFGS: 16 21:00:11 -14.835494 0.000417 BFGS: 17 21:00:11 -14.835495 0.000329 BFGS: 18 21:00:11 -14.835495 0.000185 BFGS: 19 21:00:11 -14.835495 0.000044 BFGS: 20 21:00:11 -14.835495 0.000007 BFGS: 21 21:00:11 -14.835495 0.000000 BFGS: 22 21:00:11 -14.835495 0.000000 BFGS: 23 21:00:12 -14.835495 0.000000 Minimization converged after 23 steps. Maximum force component: 4.6436354604893797e-10 eV/Angstrom Maximum stress component: 1.9837391647268657e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li'] basis = [[1.40861747e-32 0.00000000e+00 0.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [1.12690939e-16 6.68514932e-31 7.77759919e-01] [3.21900509e-17 1.67128733e-31 2.22240081e-01] [6.66666667e-01 3.33333333e-01 1.11093252e-01] [6.66666667e-01 3.33333333e-01 5.55573414e-01] [3.33333333e-01 6.66666667e-01 4.44426586e-01] [3.33333333e-01 6.66666667e-01 8.88906748e-01]] cellpar = Cell([[3.1083618596928315, 3.266330104348483e-17, -5.4237979149417386e-17], [-1.5541809298464162, 2.6919203346486307, 5.466218164895371e-17], [-8.475015253895272e-16, 2.328849824788422e-16, 22.8633823500353]]) forces = [[-5.32132194e-34 2.76503999e-33 3.75765421e-50] [-4.25705755e-33 1.84335999e-33 9.31425261e-50] [-5.32132194e-34 2.76503999e-33 3.75765421e-50] [ 1.72130661e-26 -4.72998172e-27 -4.64363546e-10] [-1.72130645e-26 4.72998080e-27 4.64363546e-10] [ 1.72130655e-26 -4.72997896e-27 -4.64363546e-10] [-1.72130661e-26 4.72998172e-27 4.64363546e-10] [ 1.72130669e-26 -4.72998172e-27 -4.64363546e-10] [-1.72130666e-26 4.72998080e-27 4.64363546e-10]] stress = [ 1.21577744e-12 1.21577744e-12 1.98373916e-11 1.52602449e-26 -2.64133169e-26 2.56265005e-28] energy per atom = -1.6483883646835966 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0