element(s): ['U'] 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: ['3.7679'] model name: Sim_LAMMPS_MEAM_PascuetFernandez_2015_AlU__SM_721930391003_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['U'] representative atom coordinates = [[0 0 0]] spacegroup = 229 cell = [[3.7679, 0, 0], [0, 3.7679, 0], [0, 0, 3.7679]] ========================================= Step Time Energy fmax BFGS: 0 16:14:02 -10.143105 2.510059 BFGS: 1 16:14:02 -10.388943 2.050184 BFGS: 2 16:14:02 -10.642257 1.308617 BFGS: 3 16:14:02 -10.776391 0.465048 BFGS: 4 16:14:03 -10.794405 0.032855 BFGS: 5 16:14:03 -10.794493 0.000749 BFGS: 6 16:14:03 -10.794493 0.000002 BFGS: 7 16:14:03 -10.794493 0.000000 Minimization converged after 7 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 7.071661041964159e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['U', 'U'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.463370646037743, 1.0680828528181426e-32, 5.246409284128293e-34], [1.295774224763643e-32, 3.463370646037743, -6.261797367394565e-19], [7.554026013861367e-33, -6.261797367394634e-19, 3.463370646037743]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-7.07166104e-12 -7.07166104e-12 -7.07166104e-12 -1.03646030e-27 5.13798131e-34 1.00890541e-49] energy per atom = -5.3972463226265175 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0