element(s): ['U'] AFLOW prototype label: A_cF4_225_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0848'] 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 = 225 cell = [[5.0848, 0, 0], [0, 5.0848, 0], [0, 0, 5.0848]] ========================================= Step Time Energy fmax BFGS: 0 17:20:36 -18.080244 3.7216 BFGS: 1 17:20:36 -18.622041 3.4961 BFGS: 2 17:20:36 -19.129741 3.2669 BFGS: 3 17:20:37 -19.596106 2.9502 BFGS: 4 17:20:37 -20.013435 2.6073 BFGS: 5 17:20:37 -20.376229 2.2230 BFGS: 6 17:20:37 -20.678264 1.7972 BFGS: 7 17:20:37 -20.913365 1.3307 BFGS: 8 17:20:37 -21.075534 0.8252 BFGS: 9 17:20:37 -21.159114 0.2835 BFGS: 10 17:20:37 -21.169781 0.0131 BFGS: 11 17:20:37 -21.169803 0.0002 BFGS: 12 17:20:37 -21.169803 0.0000 BFGS: 13 17:20:37 -21.169803 0.0000 Minimization converged after 13 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.373973990606138e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['U', 'U', 'U', 'U'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [3.43568466e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 8.59608231e-35 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.71921646e-34]] cellpar = Cell([[4.480948124111247, 1.5643831626005205e-32, 5.506983308692732e-33], [2.139052428359065e-33, 4.480948124111247, 4.460153011920586e-18], [9.289202971779914e-33, 4.460153011920587e-18, 4.480948124111247]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-3.37397399e-14 -3.37397399e-14 -3.37397399e-14 4.75753093e-30 -1.15101743e-34 9.62707881e-52] energy per atom = -5.292450714077847 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0