element(s): ['Bi'] AFLOW prototype label: A_cP1_221_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.2653'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Bi'] representative atom coordinates = [[0 0 0]] spacegroup = 221 cell = [[3.2653, 0, 0], [0, 3.2653, 0], [0, 0, 3.2653]] ========================================= Step Time Energy fmax BFGS: 0 18:24:32 -7.423866 11.1723 BFGS: 1 18:24:32 -9.182989 11.9586 BFGS: 2 18:24:32 -10.821960 8.8244 BFGS: 3 18:24:33 -11.283478 5.7049 BFGS: 4 18:24:33 -11.367104 2.2001 BFGS: 5 18:24:33 -11.388205 0.3325 BFGS: 6 18:24:33 -11.388709 0.0859 BFGS: 7 18:24:33 -11.388732 0.0411 BFGS: 8 18:24:33 -11.388738 0.0001 BFGS: 9 18:24:33 -11.388738 0.0000 BFGS: 10 18:24:33 -11.388738 0.0000 Minimization converged after 10 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.9592073977844738e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Bi'] basis = [[0. 0. 0.]] cellpar = Cell([[2.817841724548369, 4.870597122678183e-33, -3.878313262096245e-34], [3.447484241406551e-33, 2.817841724548369, 7.398441579942155e-18], [2.7042387507110004e-34, 7.398441579942155e-18, 2.817841724548369]]) forces = [[0. 0. 0.]] stress = [-1.95920740e-14 -1.95920740e-14 -1.95920740e-14 -1.18114005e-31 -3.23404480e-35 -2.35123278e-52] energy per atom = -11.38873827085626 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0