element(s): ['U'] 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: ['5.0848'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['U'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[5.0848, 0, 0], [0, 5.0848, 0], [0, 0, 5.0848]] ========================================= Step Time Energy fmax BFGS: 0 17:20:49 -20.143826 14.9035 BFGS: 1 17:20:49 -22.028032 10.3707 BFGS: 2 17:20:49 -23.299495 6.7195 BFGS: 3 17:20:49 -24.081064 3.8131 BFGS: 4 17:20:49 -24.473636 1.5119 BFGS: 5 17:20:49 -24.560014 0.2739 BFGS: 6 17:20:49 -24.563265 0.0258 BFGS: 7 17:20:49 -24.563295 0.0005 BFGS: 8 17:20:49 -24.563295 0.0000 BFGS: 9 17:20:49 -24.563295 0.0000 Minimization converged after 9 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 9.920768153590312e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['U', 'U', 'U', 'U'] basis = [[0. 0. 0. ] [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]] cellpar = Cell([[5.39102154986695, 1.2644508214332938e-32, 3.487419246290748e-32], [9.220685799849268e-33, 5.39102154986695, 5.298535621103919e-17], [1.8959538207947336e-32, 5.298535621103923e-17, 5.39102154986695]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-9.92076815e-13 -9.92076815e-13 -9.92076815e-13 1.05753083e-28 1.76712423e-35 -1.30007753e-51] energy per atom = -6.140823695996954 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0