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_FellingerParkWilkins_2010_Nb__MO_102133002179_005 ==== 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 18:03:04 -14.169066 0.4847 BFGS: 1 18:03:04 -14.177269 0.3044 BFGS: 2 18:03:04 -14.182459 0.0111 BFGS: 3 18:03:04 -14.182466 0.0003 BFGS: 4 18:03:04 -14.182466 0.0000 BFGS: 5 18:03:04 -14.182466 0.0000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.9329032057905104e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Nb', 'Nb'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.3078989331480555, 1.3061319741544412e-32, 1.1536684733288255e-33], [8.090571550166583e-33, 3.3078989331480555, 3.087334630271761e-20], [-1.2545787468576241e-33, 3.0873346302723795e-20, 3.3078989331480555]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-3.93290321e-13 -3.93290321e-13 -3.93290321e-13 1.07462164e-30 8.07546817e-63 7.59242780e-62] energy per atom = -7.091232980053826 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0