element(s): ['Cs'] 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: ['5.404', '1.4448557'] model name: EAM_Dynamo_NicholAckland_2016v2_Cs__MO_144828415103_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cs'] representative atom coordinates = [[0 0 0]] spacegroup = 139 cell = [[5.404, 0, 0], [0, 5.404, 0], [0, 0, 7.808]] ========================================= Step Time Energy fmax BFGS: 0 17:08:00 -1.543480 0.0394 BFGS: 1 17:08:00 -1.543527 0.0390 BFGS: 2 17:08:00 -1.545469 0.0498 BFGS: 3 17:08:00 -1.545537 0.0587 BFGS: 4 17:08:00 -1.545664 0.0690 BFGS: 5 17:08:00 -1.546108 0.0980 BFGS: 6 17:08:00 -1.546899 0.1219 BFGS: 7 17:08:00 -1.548997 0.1236 BFGS: 8 17:08:00 -1.553076 0.0642 BFGS: 9 17:08:00 -1.554747 0.0069 BFGS: 10 17:08:00 -1.554767 0.0012 BFGS: 11 17:08:00 -1.554768 0.0003 BFGS: 12 17:08:00 -1.554768 0.0000 BFGS: 13 17:08:00 -1.554768 0.0000 Minimization converged after 13 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.2847409944598676e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cs', 'Cs'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[5.071121086129123, 1.5906500400331725e-34, 2.060663326751056e-32], [5.263885911645401e-35, 5.071121086129123, -1.1331011641388518e-16], [2.4812927123435685e-32, -1.771943948333617e-16, 8.319231862511982]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-1.28474099e-11 -1.28474099e-11 3.47741152e-13 -1.84030413e-28 7.13301812e-37 1.23702149e-52] energy per atom = -0.7773839451923229 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0