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_ADP_StarikovKolotovaKuksin_2017_UMo__SM_682749584055_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 18:11:31 -7.778481 1.7085 BFGS: 1 18:11:31 -7.910582 1.7850 BFGS: 2 18:11:31 -8.150573 1.4019 BFGS: 3 18:11:31 -8.296719 0.3430 BFGS: 4 18:11:31 -8.301838 0.1253 BFGS: 5 18:11:31 -8.302682 0.0038 BFGS: 6 18:11:31 -8.302683 0.0001 BFGS: 7 18:11:31 -8.302683 0.0000 BFGS: 8 18:11:31 -8.302683 0.0000 Minimization converged after 8 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 4.317647621513714e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['U', 'U'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.5114223530562043, 3.798256960690975e-33, 1.3003608872113366e-32], [1.7690272654505437e-33, 3.5114223530562043, 1.6255839491925877e-18], [-3.3261299774835996e-33, 1.625583949192602e-18, 3.5114223530562043]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-4.31764762e-14 -4.31764762e-14 -4.31764762e-14 2.34793079e-29 6.76856251e-35 -1.84066554e-50] energy per atom = -4.151341292694531 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0