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 15:14:57 -2.471515 0.2170 BFGS: 1 15:14:57 -2.472428 0.2154 BFGS: 2 15:14:57 -2.485455 0.1737 BFGS: 3 15:14:57 -2.493900 0.1004 BFGS: 4 15:14:57 -2.495795 0.0462 BFGS: 5 15:14:57 -2.496062 0.0293 BFGS: 6 15:14:57 -2.496100 0.0291 BFGS: 7 15:14:57 -2.497016 0.0077 BFGS: 8 15:14:57 -2.497048 0.0022 BFGS: 9 15:14:57 -2.497050 0.0000 BFGS: 10 15:14:57 -2.497050 0.0000 BFGS: 11 15:14:57 -2.497050 0.0000 Minimization converged after 11 steps. Maximum force component: 3.4456397070398255e-32 eV/Angstrom Maximum stress component: 3.355475956330533e-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([[7.892993041105478, 4.131860090151944e-17, -2.0627864372743004e-37], [-3.946496520552739, 6.835532485491137, -4.772692788977042e-37], [3.876759148265511e-37, -3.3743704098334534e-36, 4.602778984710359]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.04027033e-32 -1.05318054e-32 9.97046097e-71] [-3.44563971e-32 1.75530089e-32 -1.47743831e-34]] stress = [ 3.35547596e-11 3.35547596e-11 -3.54452908e-12 2.58977144e-47 -1.76708479e-36 -1.08625327e-26] energy per atom = -0.8323501508163784 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0