element(s): ['Zr'] 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: ['3.5751'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Zr__MO_380166217430_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Zr'] representative atom coordinates = [[0 0 0]] spacegroup = 229 cell = [[3.5751, 0, 0], [0, 3.5751, 0], [0, 0, 3.5751]] ========================================= Step Time Energy fmax BFGS: 0 18:15:00 -12.681973 0.1848 BFGS: 1 18:15:00 -12.683009 0.1253 BFGS: 2 18:15:00 -12.684039 0.0011 BFGS: 3 18:15:01 -12.684040 0.0000 BFGS: 4 18:15:01 -12.684040 0.0000 Minimization converged after 4 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 4.57735647383458e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Zr', 'Zr'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.589660042708874, -2.623295297509455e-35, -5.9445878262676476e-33], [9.611613666194918e-34, 3.589660042708874, 2.0082619618829216e-21], [-8.185790104202275e-34, 2.008261961886007e-21, 3.589660042708874]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-4.57735647e-11 -4.57735647e-11 -4.57735647e-11 -1.01671321e-26 -9.96420341e-36 -1.02532353e-51] energy per atom = -6.342019769947382 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0