element(s): ['Rb'] AFLOW prototype label: A_hP3_191_ad 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: ['7.9877', '0.60980007'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Rb', 'Rb'] representative atom coordinates = [[0. 0. 0. ] [0.33333333 0.66666667 0.5 ]] spacegroup = 191 cell = [[7.9877, 0, 0], [-3.99385, 6.917551117809, 0], [0, 0, 4.8709]] ========================================= Step Time Energy fmax BFGS: 0 14:19:47 -7.106421 3.589500 BFGS: 1 14:19:47 -7.629757 3.753773 BFGS: 2 14:19:47 -8.162020 3.870434 BFGS: 3 14:19:47 -8.691886 3.912973 BFGS: 4 14:19:47 -9.204385 3.860530 BFGS: 5 14:19:47 -9.682038 3.640918 BFGS: 6 14:19:47 -10.101046 3.206077 BFGS: 7 14:19:47 -10.431149 2.452591 BFGS: 8 14:19:47 -10.637571 1.250349 BFGS: 9 14:19:47 -10.678849 0.525959 BFGS: 10 14:19:47 -10.686125 0.080970 BFGS: 11 14:19:47 -10.686247 0.010864 BFGS: 12 14:19:47 -10.686249 0.003246 BFGS: 13 14:19:47 -10.686249 0.000704 BFGS: 14 14:19:48 -10.686249 0.000086 BFGS: 15 14:19:48 -10.686249 0.000007 BFGS: 16 14:19:48 -10.686249 0.000000 BFGS: 17 14:19:48 -10.686249 0.000000 Minimization converged after 17 steps. Maximum force component: 1.1463640113393492e-30 eV/Angstrom Maximum stress component: 2.8971945406646406e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Rb', 'Rb', 'Rb'] basis = [[0. 0. 0. ] [0.33333333 0.66666667 0.5 ] [0.66666667 0.33333333 0.5 ]] cellpar = Cell([[6.975307329860962, 3.9530342061496904e-17, -1.3097690547741785e-37], [-3.487653664930481, 6.0407933468633885, -2.098464050964175e-36], [1.63784413404701e-35, 2.2500038685828229e-35, 4.16194064168932]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.14636401e-30 -3.97112142e-31 -5.34373741e-34] [-9.74409410e-31 9.92780356e-32 -1.72669952e-68]] stress = [ 2.89719454e-11 2.89719454e-11 -1.49335205e-12 -1.64774096e-46 -1.16678156e-46 -1.34363320e-26] energy per atom = -3.5620829688488094 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0