element(s): ['Cs'] 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: ['7.7355'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cs'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[7.7355, 0, 0], [0, 7.7355, 0], [0, 0, 7.7355]] ========================================= Step Time Energy fmax BFGS: 0 15:08:03 -9.268213 3.430024 BFGS: 1 15:08:03 -9.779628 3.523993 BFGS: 2 15:08:03 -10.313657 3.590610 BFGS: 3 15:08:03 -10.854769 3.616280 BFGS: 4 15:08:03 -11.396817 3.597123 BFGS: 5 15:08:03 -11.929695 3.493687 BFGS: 6 15:08:03 -12.440009 3.291728 BFGS: 7 15:08:03 -12.911414 2.971427 BFGS: 8 15:08:03 -13.322091 2.472308 BFGS: 9 15:08:03 -13.642165 1.753902 BFGS: 10 15:08:03 -13.836766 0.786511 BFGS: 11 15:08:03 -13.869680 0.291321 BFGS: 12 15:08:03 -13.873982 0.026804 BFGS: 13 15:08:03 -13.874020 0.000806 BFGS: 14 15:08:03 -13.874020 0.000002 BFGS: 15 15:08:03 -13.874020 0.000000 Minimization converged after 15 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.3173615948452877e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cs', 'Cs', 'Cs', 'Cs'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [4.07807367e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[6.71128401178601, -4.6630234679457365e-33, 2.4349462154555205e-34], [-1.8249486028613377e-32, 6.71128401178601, -2.683720158875928e-18], [-1.183205314071341e-35, -2.6837201588759285e-18, 6.71128401178601]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 2.31736159e-12 2.31736159e-12 2.31736159e-12 2.45078732e-29 -1.00126936e-62 1.42617648e-60] energy per atom = -3.4685050324720526 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0