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_FernandezPascuet_2014_U__SM_176800861722_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 17:15:32 -10.143105 2.510059 BFGS: 1 17:15:32 -10.388943 2.050184 BFGS: 2 17:15:32 -10.642257 1.308617 BFGS: 3 17:15:32 -10.776391 0.465048 BFGS: 4 17:15:32 -10.794405 0.032855 BFGS: 5 17:15:32 -10.794493 0.000749 BFGS: 6 17:15:32 -10.794493 0.000002 BFGS: 7 17:15:32 -10.794493 0.000000 Minimization converged after 7 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 7.0717962958464e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['U', 'U'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.4633706460377027, 1.1490918238460477e-32, -6.4201412299692375e-34], [1.327663462634632e-32, 3.4633706460377027, 2.3080467535569346e-17], [-1.3915958235372373e-33, 2.308046753556934e-17, 3.4633706460377023]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-7.07179630e-12 -7.07179630e-12 -7.07179630e-12 -2.90411375e-28 0.00000000e+00 -4.51497154e-60] energy per atom = -5.397246322626515 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0