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_000 ==== 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 20:04:30 -5.016287 0.161166 BFGS: 1 20:04:30 -5.017311 0.138630 BFGS: 2 20:04:30 -5.020101 0.008606 BFGS: 3 20:04:30 -5.020108 0.001535 BFGS: 4 20:04:30 -5.020108 0.001768 BFGS: 5 20:04:30 -5.020108 0.002828 BFGS: 6 20:04:30 -5.020109 0.004122 BFGS: 7 20:04:30 -5.020112 0.006479 BFGS: 8 20:04:31 -5.020120 0.010052 BFGS: 9 20:04:31 -5.020136 0.014877 BFGS: 10 20:04:31 -5.020157 0.016391 BFGS: 11 20:04:31 -5.020184 0.011051 BFGS: 12 20:04:31 -5.020201 0.000413 BFGS: 13 20:04:31 -5.020202 0.000014 BFGS: 14 20:04:31 -5.020202 0.000000 BFGS: 15 20:04:31 -5.020202 0.000000 Minimization converged after 15 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.9962375223811567e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['In', 'In'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.2308491176509717, -4.360420058422133e-37, 5.4296301250957e-35], [-2.7588984660807883e-38, 3.2308491176509717, 1.0117398640717504e-17], [-3.835637364681482e-33, 1.4751546609006818e-17, 4.994064850416914]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 1.99623752e-10 1.99623752e-10 1.87017267e-10 -6.11822714e-26 -1.89875445e-43 7.66745503e-59] energy per atom = -2.5101007686451426 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0