element(s): ['In'] AFLOW prototype label: A_tI2_139_a Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.2972', '1.488839'] model name: MEAM_LAMMPS_DoShinLee_2008_In__MO_439532348190_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['In'] representative atom coordinates = [[0 0 0]] spacegroup = 139 cell = [[3.2972, 0, 0], [0, 3.2972, 0], [0, 0, 4.909]] ========================================= Step Time Energy fmax BFGS: 0 16:21:41 -5.016287 0.161166 BFGS: 1 16:21:41 -5.017311 0.138630 BFGS: 2 16:21:41 -5.020101 0.008606 BFGS: 3 16:21:41 -5.020108 0.001535 BFGS: 4 16:21:41 -5.020108 0.001768 BFGS: 5 16:21:41 -5.020108 0.002828 BFGS: 6 16:21:41 -5.020109 0.004122 BFGS: 7 16:21:41 -5.020112 0.006479 BFGS: 8 16:21:41 -5.020120 0.010052 BFGS: 9 16:21:41 -5.020136 0.014877 BFGS: 10 16:21:41 -5.020157 0.016391 BFGS: 11 16:21:41 -5.020184 0.011051 BFGS: 12 16:21:41 -5.020201 0.000413 BFGS: 13 16:21:41 -5.020202 0.000014 BFGS: 14 16:21:41 -5.020202 0.000000 BFGS: 15 16:21:41 -5.020202 0.000000 Minimization converged after 15 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.9962357718503867e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['In', 'In'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.2308491176509784, -6.91112505916984e-38, -1.0414544362218107e-32], [-5.091090043708527e-37, 3.2308491176509784, 5.710935722638971e-18], [-5.916513075194445e-33, 9.053652270058595e-18, 4.994064850416889]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 1.99623577e-10 1.99623577e-10 1.87017082e-10 -3.53056786e-26 -1.90980759e-34 3.47144169e-50] energy per atom = -2.510100768645143 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0