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 20:02:21 -4.741500 3.667885 BFGS: 1 20:02:21 -5.292663 3.912659 BFGS: 2 20:02:21 -5.867475 4.035317 BFGS: 3 20:02:21 -6.437446 3.914472 BFGS: 4 20:02:21 -6.956390 3.369916 BFGS: 5 20:02:21 -7.342109 2.109159 BFGS: 6 20:02:22 -7.470221 0.443951 BFGS: 7 20:02:22 -7.473516 0.237316 BFGS: 8 20:02:22 -7.474132 0.157620 BFGS: 9 20:02:22 -7.475493 0.154117 BFGS: 10 20:02:22 -7.476856 0.184732 BFGS: 11 20:02:22 -7.477592 0.104347 BFGS: 12 20:02:23 -7.477828 0.011839 BFGS: 13 20:02:23 -7.477830 0.000118 BFGS: 14 20:02:23 -7.477830 0.000003 BFGS: 15 20:02:23 -7.477830 0.000000 Minimization converged after 15 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.567137875579628e-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, -8.610240905001739e-35, -4.070661218853283e-33], [-3.434567342000627e-35, 5.034980040173782, 4.8801132684818596e-17], [-3.442690116436532e-32, 4.672012967484368e-17, 4.478382576710214]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 7.33901917e-12 7.33901917e-12 1.56713788e-11 -2.78718960e-27 -1.36660034e-34 4.87741776e-51] energy per atom = -3.7389151117938724 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0