element(s): ['Cu', 'Zr'] AFLOW prototype label: AB_cP2_221_a_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.2717'] model name: EAM_Dynamo_MendelevSordeletKramer_2007_CuZr__MO_120596890176_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Zr'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 221 cell = [[3.2717, 0, 0], [0, 3.2717, 0], [0, 0, 3.2717]] ========================================= Step Time Energy fmax BFGS: 0 15:16:23 -10.026410 0.0922 BFGS: 1 15:16:23 -10.026776 0.0927 BFGS: 2 15:16:23 -10.005926 0.6628 BFGS: 3 15:16:23 -10.028449 0.0866 BFGS: 4 15:16:23 -10.029643 0.0681 BFGS: 5 15:16:23 -10.028698 0.1429 BFGS: 6 15:16:23 -10.030533 0.0265 BFGS: 7 15:16:23 -10.030636 0.0077 BFGS: 8 15:16:23 -10.030644 0.0008 BFGS: 9 15:16:23 -10.030644 0.0000 BFGS: 10 15:16:23 -10.030644 0.0000 BFGS: 11 15:16:23 -10.030644 0.0000 Minimization converged after 11 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.67705832549753e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Zr'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.236928955531405, 6.732170762233624e-33, 1.868540818869031e-33], [9.339573724168593e-33, 3.236928955531405, -1.7494386468086176e-17], [-2.145053335209678e-33, -1.749438646808618e-17, 3.236928955531405]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-2.67705833e-14 -2.67705833e-14 -2.67705833e-14 -2.27149459e-31 -3.92132529e-34 -1.80579662e-51] energy per atom = -5.015322102531352 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0