element(s): ['Li', 'Si'] AFLOW prototype label: A2B_hR6_166_2c_c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.3472231', '4.2484594', '0.64445444', '0.20442839', '0.93799989'] model name: Sim_LAMMPS_MEAM_CuiGaoCui_2012_LiSi__SM_562938628131_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Li', 'Li', 'Si'] representative atom coordinates = [[0. 0. 0.14445444] [0. 0. 0.70442839] [0. 0. 0.43799989]] spacegroup = 166 cell = [[4.3472, 0, 0], [-2.1736, 3.7647856353317, 0], [0, 0, 18.469]] ========================================= Step Time Energy fmax BFGS: 0 10:28:01 -46.081957 4.858764 BFGS: 1 10:28:02 -47.173992 1.979304 BFGS: 2 10:28:02 -47.718764 1.214930 BFGS: 3 10:28:03 -48.154103 1.116183 BFGS: 4 10:28:03 -48.422446 0.914470 BFGS: 5 10:28:03 -48.604057 0.710734 BFGS: 6 10:28:04 -48.722255 0.715343 BFGS: 7 10:28:04 -48.792955 0.594624 BFGS: 8 10:28:05 -48.850037 0.340547 BFGS: 9 10:28:05 -48.875871 0.074592 BFGS: 10 10:28:06 -48.877604 0.079031 BFGS: 11 10:28:06 -48.878458 0.082978 BFGS: 12 10:28:06 -48.879443 0.083300 BFGS: 13 10:28:07 -48.882429 0.076654 BFGS: 14 10:28:07 -48.886479 0.057349 BFGS: 15 10:28:08 -48.890119 0.041844 BFGS: 16 10:28:08 -48.891250 0.026881 BFGS: 17 10:28:08 -48.891396 0.024574 BFGS: 18 10:28:09 -48.891420 0.023585 BFGS: 19 10:28:09 -48.891460 0.022200 BFGS: 20 10:28:09 -48.891561 0.019319 BFGS: 21 10:28:10 -48.891764 0.014345 BFGS: 22 10:28:10 -48.892066 0.012596 BFGS: 23 10:28:10 -48.892305 0.008137 BFGS: 24 10:28:10 -48.892383 0.003836 BFGS: 25 10:28:11 -48.892392 0.004961 BFGS: 26 10:28:11 -48.892394 0.005288 BFGS: 27 10:28:12 -48.892397 0.005633 BFGS: 28 10:28:12 -48.892403 0.005841 BFGS: 29 10:28:12 -48.892416 0.005395 BFGS: 30 10:28:13 -48.892434 0.003641 BFGS: 31 10:28:13 -48.892446 0.001297 BFGS: 32 10:28:13 -48.892450 0.000217 BFGS: 33 10:28:14 -48.892450 0.000043 BFGS: 34 10:28:14 -48.892450 0.000007 BFGS: 35 10:28:14 -48.892450 0.000000 BFGS: 36 10:28:15 -48.892450 0.000000 Minimization converged after 36 steps. Maximum force component: 3.966584981203742e-09 eV/Angstrom Maximum stress component: 2.046660594673338e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.00824445e-32 3.64032475e-32 1.37076313e-01] [0.00000000e+00 1.00000000e+00 8.62923687e-01] [6.66666667e-01 3.33333333e-01 4.70409647e-01] [6.66666667e-01 3.33333333e-01 1.96257020e-01] [3.33333333e-01 6.66666667e-01 8.03742980e-01] [3.33333333e-01 6.66666667e-01 5.29590353e-01] [0.00000000e+00 1.00000000e+00 7.18679266e-01] [0.00000000e+00 0.00000000e+00 2.81320734e-01] [6.66666667e-01 3.33333333e-01 5.20125992e-02] [6.66666667e-01 3.33333333e-01 6.14654067e-01] [3.33333333e-01 6.66666667e-01 3.85345933e-01] [3.33333333e-01 6.66666667e-01 9.47987401e-01] [0.00000000e+00 0.00000000e+00 4.30089887e-01] [0.00000000e+00 5.16658965e-17 5.69910113e-01] [6.66666667e-01 3.33333333e-01 7.63423220e-01] [6.66666667e-01 3.33333333e-01 9.03243446e-01] [3.33333333e-01 6.66666667e-01 9.67565536e-02] [3.33333333e-01 6.66666667e-01 2.36576780e-01]] cellpar = Cell([[4.300732037566249, -4.814865973981054e-18, 2.7540164329936557e-18], [-2.150366018783125, 3.7245431994019826, 6.4708538847855714e-18], [1.1536923763810342e-17, 4.773759624408842e-16, 18.63703523537715]]) forces = [[-1.40415674e-27 -5.80978823e-26 -2.26817671e-09] [ 1.40408606e-27 5.80979027e-26 2.26817671e-09] [-1.40412140e-27 -5.80978823e-26 -2.26817671e-09] [ 1.40408606e-27 5.80979231e-26 2.26817671e-09] [-1.40413318e-27 -5.80978823e-26 -2.26817671e-09] [ 1.40407428e-27 5.80979231e-26 2.26817671e-09] [-2.45539057e-27 -1.01601585e-25 -3.96658498e-09] [ 2.45542002e-27 1.01601626e-25 3.96658498e-09] [-2.45540235e-27 -1.01601585e-25 -3.96658498e-09] [ 2.45542002e-27 1.01601626e-25 3.96658498e-09] [-2.45539646e-27 -1.01601585e-25 -3.96658498e-09] [ 2.45542002e-27 1.01601626e-25 3.96658498e-09] [ 3.92237520e-28 1.62297784e-26 6.33620786e-10] [-3.92266970e-28 -1.62297784e-26 -6.33620786e-10] [ 3.92261080e-28 1.62297784e-26 6.33620786e-10] [-3.92302311e-28 -1.62297682e-26 -6.33620786e-10] [ 3.92269915e-28 1.62297580e-26 6.33620786e-10] [-3.92266970e-28 -1.62297580e-26 -6.33620786e-10]] stress = [-2.04666059e-10 -2.04666059e-10 1.41619744e-10 5.64441501e-27 2.78641466e-28 -1.93657214e-26] energy per atom = -2.716247225314534 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0