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: EAM_Dynamo_ZhangAshcraftMendelev_2016_NiNb__MO_047308317761_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 18:03:07 -14.675203 0.5507 BFGS: 1 18:03:07 -14.686046 0.3654 BFGS: 2 18:03:07 -14.693593 0.0548 BFGS: 3 18:03:07 -14.693744 0.0049 BFGS: 4 18:03:07 -14.693745 0.0001 BFGS: 5 18:03:07 -14.693745 0.0000 BFGS: 6 18:03:07 -14.693745 0.0000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 5.559807759108156e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Nb', 'Nb'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.302373676127651, 1.27574516862978e-32, -1.0140584367027042e-33], [1.2300942552293326e-32, 3.302373676127651, 2.597639895939391e-19], [4.0588866751538476e-33, 2.5976398959393763e-19, 3.302373676127651]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 5.55980776e-14 5.55980776e-14 5.55980776e-14 2.31830450e-31 -5.88663087e-35 -2.46021282e-52] energy per atom = -7.346872506886803 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0