element(s): ['Si'] AFLOW prototype label: A_hP1_191_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: ['2.6513', '0.93471127'] model name: Sim_LAMMPS_MEAM_DuLenoskyHennig_2011_Si__SM_662785656123_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0 0 0]] spacegroup = 191 cell = [[2.6513, 0, 0], [-1.32565, 2.2960931530537, 0], [0, 0, 2.4782]] ========================================= Step Time Energy fmax BFGS: 0 15:16:34 -3.861057 1.8049 BFGS: 1 15:16:34 -3.987937 2.5306 BFGS: 2 15:16:34 -4.149027 2.3464 BFGS: 3 15:16:34 -4.140026 1.8356 BFGS: 4 15:16:34 -4.175574 0.5263 BFGS: 5 15:16:35 -4.177448 0.1968 BFGS: 6 15:16:35 -4.177691 0.0270 BFGS: 7 15:16:35 -4.177699 0.0101 BFGS: 8 15:16:35 -4.177700 0.0000 BFGS: 9 15:16:35 -4.177700 0.0000 BFGS: 10 15:16:35 -4.177700 0.0000 Minimization converged after 10 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.3274040357093175e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si'] basis = [[0. 0. 0.]] cellpar = Cell([[2.4838539555836134, 6.828085183224978e-17, -1.358785100048913e-36], [-1.2419269777918067, 2.151080624825873, 1.0243263447979078e-34], [-1.5570939328501985e-35, -8.482298290608812e-35, 2.379106671918915]]) forces = [[0. 0. 0.]] stress = [-1.32740404e-10 -1.32740404e-10 6.78110973e-12 -4.01419630e-34 -8.12136737e-46 -1.85691019e-26] energy per atom = -4.177700327991125 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0