element(s): ['Al'] 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: ['3.233'] model name: Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al'] representative atom coordinates = [[0 0 0]] spacegroup = 229 cell = [[3.233, 0, 0], [0, 3.233, 0], [0, 0, 3.233]] ========================================= Step Time Energy fmax BFGS: 0 11:15:28 -6.509009 0.142143 BFGS: 1 11:15:29 -6.509800 0.117639 BFGS: 2 11:15:29 -6.511558 0.003517 BFGS: 3 11:15:30 -6.511559 0.000091 BFGS: 4 11:15:30 -6.511559 0.000000 BFGS: 5 11:15:30 -6.511559 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 8.774977007641931e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.252539932225541, 1.3893995084509057e-32, -2.106882534298494e-32], [3.631668480239647e-33, 3.252539932225541, 1.9759889229563479e-19], [1.49962986307107e-33, 1.975988922956207e-19, 3.252539932225541]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-8.77497701e-14 -8.77497701e-14 -8.77497701e-14 -2.31390962e-30 1.94188691e-34 2.36773371e-50] energy per atom = -3.2557797104457706 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0