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: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== 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 16:21:25 -20.143826 14.903494 BFGS: 1 16:21:25 -22.028032 10.370735 BFGS: 2 16:21:25 -23.299495 6.719474 BFGS: 3 16:21:25 -24.081064 3.813064 BFGS: 4 16:21:25 -24.473636 1.511941 BFGS: 5 16:21:25 -24.560014 0.273867 BFGS: 6 16:21:25 -24.563265 0.025843 BFGS: 7 16:21:25 -24.563295 0.000509 BFGS: 8 16:21:25 -24.563295 0.000001 BFGS: 9 16:21:25 -24.563295 0.000000 Minimization converged after 9 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 9.91131218220273e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['U', 'U', 'U', 'U'] basis = [[0. 0. 0. ] [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]] cellpar = Cell([[5.391021549866951, 2.3503102249703018e-32, 1.3118476074580078e-32], [2.8147585691584614e-32, 5.391021549866951, 2.4046992787158925e-17], [-1.0180750380884618e-32, 2.4046992787158953e-17, 5.391021549866951]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-9.91131218e-13 -9.91131218e-13 -9.91131218e-13 -3.71245554e-30 2.25308340e-34 1.16193690e-51] energy per atom = -6.140823695996942 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0