element(s): ['Nb'] AFLOW prototype label: A_cI2_229_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.3383'] model name: SNAP_LiChenZheng_2019_NbTaWMo__MO_560387080449_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Nb'] representative atom coordinates = [[0 0 0]] spacegroup = 229 cell = [[3.3383, 0, 0], [0, 3.3383, 0], [0, 0, 3.3383]] ========================================= Step Time Energy fmax BFGS: 0 16:05:17 -0.000945 0.219655 BFGS: 1 16:05:17 -0.002565 0.124006 BFGS: 2 16:05:17 -0.003303 0.003687 BFGS: 3 16:05:17 -0.003304 0.000060 BFGS: 4 16:05:17 -0.003304 0.000000 BFGS: 5 16:05:17 -0.003304 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.2074073918136667e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Nb', 'Nb'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.326464733019347, 8.2195567294617e-41, 5.374724356615121e-33], [4.939705288106255e-33, 3.326464733019347, -2.240516224809047e-20], [-9.474724414849923e-33, -2.240516224808553e-20, 3.326464733019347]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-1.20740739e-14 -1.20740739e-14 -1.20740739e-14 -2.71634611e-30 6.96200980e-35 8.50718454e-51] energy per atom = -7.811415262888515 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0