element(s): ['Li'] AFLOW prototype label: A_cI2_229_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.437'] model name: Sim_LAMMPS_MEAM_CuiGaoCui_2012_LiSi__SM_562938628131_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Li'] representative atom coordinates = [[0 0 0]] spacegroup = 229 cell = [[3.437, 0, 0], [0, 3.437, 0], [0, 0, 3.437]] ========================================= Step Time Energy fmax BFGS: 0 17:59:21 -3.294303 0.0221 BFGS: 1 17:59:21 -3.294324 0.0213 BFGS: 2 17:59:21 -3.294596 0.0004 BFGS: 3 17:59:21 -3.294596 0.0000 BFGS: 4 17:59:21 -3.294596 0.0000 Minimization converged after 4 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.1403029987204616e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Li', 'Li'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.4522534908891984, -7.438945574142619e-34, 3.2015498411461823e-34], [1.1902385634699119e-33, 3.4522534908891984, -3.157997963425443e-20], [4.352775544780843e-33, -3.157997963426024e-20, 3.4522534908891984]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-1.14030300e-10 -1.14030300e-10 -1.14030300e-10 2.48688763e-26 8.61854312e-35 1.01195222e-51] energy per atom = -1.6472980624679197 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0