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: EAM_Dynamo_NicholAckland_2016v2_Rb__MO_874930365376_000 ==== 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 14:19:53 -2.471515 0.217050 BFGS: 1 14:19:53 -2.472428 0.215439 BFGS: 2 14:19:53 -2.485455 0.173660 BFGS: 3 14:19:53 -2.493900 0.100358 BFGS: 4 14:19:53 -2.495795 0.046244 BFGS: 5 14:19:53 -2.496062 0.029311 BFGS: 6 14:19:53 -2.496100 0.029141 BFGS: 7 14:19:53 -2.497016 0.007723 BFGS: 8 14:19:53 -2.497048 0.002208 BFGS: 9 14:19:53 -2.497050 0.000038 BFGS: 10 14:19:53 -2.497050 0.000000 BFGS: 11 14:19:53 -2.497050 0.000000 Minimization converged after 11 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.3554731844932937e-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([[7.892993041105474, 1.3347311040453948e-17, 1.6800982814908953e-38], [-3.946496520552737, 6.835532485491134, 3.5000521461344345e-37], [-8.669092149475004e-37, -1.6140444369770654e-36, 4.602778984710359]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 3.35547318e-11 3.35547318e-11 -3.54454152e-12 7.34563354e-35 -1.41366783e-35 -3.32373867e-27] energy per atom = -0.8323501508163785 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0