element(s): ['Rb'] AFLOW prototype label: A_tI2_139_a Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.793', '0.92463318'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Rb'] representative atom coordinates = [[0 0 0]] spacegroup = 139 cell = [[5.793, 0, 0], [0, 5.793, 0], [0, 0, 5.3564]] ========================================= Step Time Energy fmax BFGS: 0 16:21:22 -4.741500 3.667885 BFGS: 1 16:21:22 -5.292663 3.912659 BFGS: 2 16:21:22 -5.867475 4.035317 BFGS: 3 16:21:22 -6.437446 3.914472 BFGS: 4 16:21:22 -6.956390 3.369916 BFGS: 5 16:21:22 -7.342109 2.109159 BFGS: 6 16:21:22 -7.470221 0.443951 BFGS: 7 16:21:22 -7.473516 0.237316 BFGS: 8 16:21:22 -7.474132 0.157620 BFGS: 9 16:21:22 -7.475493 0.154117 BFGS: 10 16:21:22 -7.476856 0.184732 BFGS: 11 16:21:22 -7.477592 0.104347 BFGS: 12 16:21:22 -7.477828 0.011839 BFGS: 13 16:21:22 -7.477830 0.000118 BFGS: 14 16:21:22 -7.477830 0.000003 BFGS: 15 16:21:22 -7.477830 0.000000 Minimization converged after 15 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.567187943954221e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Rb', 'Rb'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[5.0349800401737825, -1.3056719070780956e-35, 2.0600130283369852e-32], [2.1336438756507535e-35, 5.034980040173782, 1.5013809633154624e-16], [-1.7835477200671977e-32, 1.434936670555797e-16, 4.478382576710217]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [7.33935410e-12 7.33935410e-12 1.56718794e-11 4.62850899e-27 1.49657768e-34 2.19566589e-50] energy per atom = -3.738915111793873 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0