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: MEAM_LAMMPS_CuiGaoCui_2012_LiSi__MO_557492625287_002 ==== 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 18:06:07 -46.081957 4.8588 BFGS: 1 18:06:07 -47.173992 1.9793 BFGS: 2 18:06:07 -47.718764 1.2149 BFGS: 3 18:06:07 -48.154103 1.1162 BFGS: 4 18:06:07 -48.422446 0.9145 BFGS: 5 18:06:07 -48.604057 0.7107 BFGS: 6 18:06:07 -48.722255 0.7153 BFGS: 7 18:06:07 -48.792955 0.5946 BFGS: 8 18:06:07 -48.850037 0.3405 BFGS: 9 18:06:07 -48.875871 0.0746 BFGS: 10 18:06:07 -48.877604 0.0790 BFGS: 11 18:06:07 -48.878458 0.0830 BFGS: 12 18:06:07 -48.879443 0.0833 BFGS: 13 18:06:07 -48.882429 0.0767 BFGS: 14 18:06:07 -48.886479 0.0573 BFGS: 15 18:06:07 -48.890119 0.0418 BFGS: 16 18:06:07 -48.891250 0.0269 BFGS: 17 18:06:07 -48.891396 0.0246 BFGS: 18 18:06:07 -48.891420 0.0236 BFGS: 19 18:06:07 -48.891460 0.0222 BFGS: 20 18:06:07 -48.891561 0.0193 BFGS: 21 18:06:07 -48.891764 0.0143 BFGS: 22 18:06:07 -48.892066 0.0126 BFGS: 23 18:06:07 -48.892305 0.0081 BFGS: 24 18:06:07 -48.892383 0.0038 BFGS: 25 18:06:07 -48.892392 0.0050 BFGS: 26 18:06:07 -48.892394 0.0053 BFGS: 27 18:06:07 -48.892397 0.0056 BFGS: 28 18:06:07 -48.892403 0.0058 BFGS: 29 18:06:07 -48.892416 0.0054 BFGS: 30 18:06:07 -48.892434 0.0036 BFGS: 31 18:06:07 -48.892446 0.0013 BFGS: 32 18:06:07 -48.892450 0.0002 BFGS: 33 18:06:07 -48.892450 0.0000 BFGS: 34 18:06:07 -48.892450 0.0000 BFGS: 35 18:06:07 -48.892450 0.0000 BFGS: 36 18:06:07 -48.892450 0.0000 Minimization converged after 36 steps. Maximum force component: 3.966586390943827e-09 eV/Angstrom Maximum stress component: 2.0466603609323439e-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 = [[0.00000000e+00 0.00000000e+00 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([[4.300732037566223, -1.3754779517294261e-17, 2.7540164373467635e-18], [-2.150366018783112, 3.7245431994019556, 6.470853893291592e-18], [1.153692377879138e-17, 4.773759624852057e-16, 18.637035235377073]]) forces = [[-1.40402777e-27 -5.80978668e-26 -2.26817770e-09] [ 1.40419269e-27 5.80978668e-26 2.26817770e-09] [-1.40400495e-27 -5.80978668e-26 -2.26817770e-09] [ 1.40421128e-27 5.80978668e-26 2.26817770e-09] [-1.40414557e-27 -5.80978872e-26 -2.26817770e-09] [ 1.40420447e-27 5.80978872e-26 2.26817770e-09] [-2.45553870e-27 -1.01601580e-25 -3.96658639e-09] [ 2.45556226e-27 1.01601580e-25 3.96658639e-09] [-2.45558582e-27 -1.01601540e-25 -3.96658639e-09] [ 2.45554164e-27 1.01601580e-25 3.96658639e-09] [-2.45555048e-27 -1.01601560e-25 -3.96658639e-09] [ 2.45558582e-27 1.01601560e-25 3.96658639e-09] [ 3.92224262e-28 1.62300018e-26 6.33627913e-10] [-3.92294943e-28 -1.62299610e-26 -6.33627913e-10] [ 3.92236042e-28 1.62299406e-26 6.33627913e-10] [-3.92183031e-28 -1.62299610e-26 -6.33627913e-10] [ 3.92212482e-28 1.62300222e-26 6.33627913e-10] [-3.92283162e-28 -1.62299814e-26 -6.33627913e-10]] stress = [-2.04666036e-10 -2.04666036e-10 1.41619919e-10 5.64441572e-27 2.78643232e-28 -3.23556496e-26] energy per atom = -2.7162472253145378 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0