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_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_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 15:38:12 -44.754726 1.088056 BFGS: 1 15:38:13 -44.800309 1.046650 BFGS: 2 15:38:13 -44.921232 0.901814 BFGS: 3 15:38:13 -45.006617 0.742273 BFGS: 4 15:38:13 -45.060414 0.573565 BFGS: 5 15:38:13 -45.090519 0.402103 BFGS: 6 15:38:13 -45.109568 0.333254 BFGS: 7 15:38:13 -45.129507 0.380680 BFGS: 8 15:38:13 -45.153555 0.471182 BFGS: 9 15:38:13 -45.163291 0.454451 BFGS: 10 15:38:13 -45.169458 0.402453 BFGS: 11 15:38:13 -45.178718 0.323492 BFGS: 12 15:38:13 -45.191737 0.237263 BFGS: 13 15:38:13 -45.205141 0.208580 BFGS: 14 15:38:13 -45.218497 0.195487 BFGS: 15 15:38:13 -45.230528 0.159716 BFGS: 16 15:38:13 -45.239404 0.110959 BFGS: 17 15:38:13 -45.242582 0.100304 BFGS: 18 15:38:13 -45.242925 0.095049 BFGS: 19 15:38:13 -45.244307 0.089614 BFGS: 20 15:38:13 -45.245273 0.088672 BFGS: 21 15:38:13 -45.248159 0.073114 BFGS: 22 15:38:14 -45.249996 0.047502 BFGS: 23 15:38:14 -45.250710 0.011494 BFGS: 24 15:38:14 -45.250775 0.001418 BFGS: 25 15:38:14 -45.250777 0.001140 BFGS: 26 15:38:14 -45.250777 0.001006 BFGS: 27 15:38:14 -45.250777 0.000864 BFGS: 28 15:38:14 -45.250778 0.000707 BFGS: 29 15:38:14 -45.250778 0.000265 BFGS: 30 15:38:14 -45.250778 0.000038 BFGS: 31 15:38:14 -45.250778 0.000005 BFGS: 32 15:38:14 -45.250778 0.000000 BFGS: 33 15:38:14 -45.250778 0.000000 BFGS: 34 15:38:14 -45.250778 0.000000 Minimization converged after 34 steps. Maximum force component: 1.0818405234004606e-10 eV/Angstrom Maximum stress component: 6.958322933106207e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Zr', 'Zr', 'Zr', 'Zr'] basis = [[0.00000000e+00 5.72341204e-01 2.50000000e-01] [1.56486028e-35 4.27658796e-01 7.50000000e-01] [5.00000000e-01 7.23412041e-02 2.50000000e-01] [5.00000000e-01 9.27658796e-01 7.50000000e-01] [6.93564626e-37 8.41108166e-01 2.50000000e-01] [1.03960078e-36 1.58891834e-01 7.50000000e-01] [5.00000000e-01 3.41108166e-01 2.50000000e-01] [5.00000000e-01 6.58891834e-01 7.50000000e-01]] cellpar = Cell([[3.026143893411808, 1.4282320382693828e-36, 0.0], [-2.8331452692555082e-36, 10.060974506872236, 0.0], [0.0, 0.0, 4.282764096002199]]) forces = [[-3.04643587e-47 1.08184052e-10 5.27891432e-32] [ 3.04643587e-47 -1.08184052e-10 -5.27891432e-32] [-3.04643587e-47 1.08184052e-10 0.00000000e+00] [ 3.04643587e-47 -1.08184052e-10 0.00000000e+00] [-4.66251291e-33 7.06242486e-12 0.00000000e+00] [ 9.32502582e-33 -7.06242486e-12 0.00000000e+00] [-9.32502582e-33 7.06242486e-12 0.00000000e+00] [ 9.32502582e-33 -7.06242486e-12 0.00000000e+00]] stress = [-1.65415699e-12 6.95832293e-12 2.66744346e-12 0.00000000e+00 0.00000000e+00 -4.04846917e-34] energy per atom = -5.65634722856516 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0