element(s): ['Ta'] 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: ['3.3551'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuTa__MO_547744193826_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ta'] representative atom coordinates = [[0 0 0]] spacegroup = 229 cell = [[3.3551, 0, 0], [0, 3.3551, 0], [0, 0, 3.3551]] ========================================= Step Time Energy fmax BFGS: 0 16:23:15 -16.133117 0.971893 BFGS: 1 16:23:15 -16.165126 0.560213 BFGS: 2 16:23:15 -16.179898 0.048452 BFGS: 3 16:23:15 -16.180003 0.002127 BFGS: 4 16:23:15 -16.180003 0.000010 BFGS: 5 16:23:15 -16.180003 0.000000 BFGS: 6 16:23:15 -16.180003 0.000000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 9.551764765012435e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ta', 'Ta'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.302531116312345, 1.5020627270931024e-32, -2.682291685473647e-33], [2.9861784610441137e-32, 3.302531116312345, 7.098205415036501e-18], [6.664739997696164e-33, 7.098205415036498e-18, 3.302531116312345]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 9.55176477e-15 9.55176477e-15 9.55176477e-15 -1.83319408e-31 2.94303481e-35 1.93064944e-52] energy per atom = -8.09000223647001 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0