element(s): ['Cu', 'Zr'] AFLOW prototype label: AB_oC8_63_c_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.2227', '3.3039687', '1.2775933', '0.56865493', '0.84481719'] model name: EAM_Dynamo_BorovikovMendelevKing_2016_CuZr__MO_097471813275_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Zr'] representative atom coordinates = [[0. 0.56865493 0.25 ] [0. 0.84481719 0.25 ]] spacegroup = 63 cell = [[3.2227, 0, 0], [0, 10.6477, 0], [0, 0, 4.1173]] ========================================= Step Time Energy fmax BFGS: 0 12:01:45 -39.485475 1.169955 BFGS: 1 12:01:45 -39.516571 1.134224 BFGS: 2 12:01:45 -39.593371 1.019879 BFGS: 3 12:01:45 -39.650671 0.894563 BFGS: 4 12:01:45 -39.692008 0.760978 BFGS: 5 12:01:45 -39.721034 0.622559 BFGS: 6 12:01:45 -39.741645 0.483135 BFGS: 7 12:01:45 -39.757856 0.346537 BFGS: 8 12:01:45 -39.773125 0.401565 BFGS: 9 12:01:45 -39.789510 0.441309 BFGS: 10 12:01:45 -39.807640 0.461731 BFGS: 11 12:01:45 -39.826942 0.455550 BFGS: 12 12:01:45 -39.845083 0.402045 BFGS: 13 12:01:45 -39.853298 0.324473 BFGS: 14 12:01:45 -39.859408 0.239671 BFGS: 15 12:01:45 -39.866401 0.141246 BFGS: 16 12:01:45 -39.872758 0.110078 BFGS: 17 12:01:45 -39.877735 0.083952 BFGS: 18 12:01:45 -39.879457 0.040800 BFGS: 19 12:01:45 -39.879758 0.013925 BFGS: 20 12:01:45 -39.879789 0.011221 BFGS: 21 12:01:45 -39.879811 0.009442 BFGS: 22 12:01:45 -39.879863 0.010350 BFGS: 23 12:01:45 -39.879922 0.009595 BFGS: 24 12:01:45 -39.879963 0.005389 BFGS: 25 12:01:45 -39.879972 0.001226 BFGS: 26 12:01:46 -39.879972 0.000538 BFGS: 27 12:01:46 -39.879972 0.000436 BFGS: 28 12:01:46 -39.879972 0.000408 BFGS: 29 12:01:46 -39.879972 0.000290 BFGS: 30 12:01:46 -39.879972 0.000193 BFGS: 31 12:01:46 -39.879972 0.000143 BFGS: 32 12:01:46 -39.879973 0.000052 BFGS: 33 12:01:46 -39.879973 0.000015 BFGS: 34 12:01:46 -39.879973 0.000002 BFGS: 35 12:01:46 -39.879973 0.000000 BFGS: 36 12:01:46 -39.879973 0.000000 Minimization converged after 36 steps. Maximum force component: 2.2482856300090077e-09 eV/Angstrom Maximum stress component: 7.432474029269647e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Zr', 'Zr', 'Zr', 'Zr'] basis = [[0.00000000e+00 5.72162161e-01 2.50000000e-01] [0.00000000e+00 4.27837839e-01 7.50000000e-01] [5.00000000e-01 7.21621612e-02 2.50000000e-01] [5.00000000e-01 9.27837839e-01 7.50000000e-01] [2.77802376e-39 8.42184227e-01 2.50000000e-01] [5.14623162e-37 1.57815773e-01 7.50000000e-01] [5.00000000e-01 3.42184227e-01 2.50000000e-01] [5.00000000e-01 6.57815773e-01 7.50000000e-01]] cellpar = Cell([[3.145681091493553, 2.759317937275397e-37, 0.0], [-2.714823548265004e-36, 10.450775695693642, 0.0], [0.0, 0.0, 4.425156114210192]]) forces = [[ 4.84668913e-33 -9.81893099e-10 -2.72721301e-32] [ 1.45400674e-32 9.81893099e-10 2.72721301e-32] [ 1.93867565e-32 -9.81893099e-10 -2.72721301e-32] [ 1.33283951e-32 9.81893099e-10 2.72721301e-32] [-9.69337826e-33 -2.24828563e-09 0.00000000e+00] [ 4.84668913e-33 2.24828563e-09 0.00000000e+00] [ 5.84042654e-46 -2.24828563e-09 -2.72721301e-32] [ 4.84668913e-33 2.24828563e-09 2.72721301e-32]] stress = [-5.78112582e-11 7.43247403e-11 2.03532226e-11 0.00000000e+00 0.00000000e+00 9.37340214e-35] energy per atom = -4.984996564301193 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0