element(s): ['Cu', 'Zr'] AFLOW prototype label: AB2_cF96_227_e_cf Parameter names: ['a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.3066', '0.20977829', '0.80982623'] model name: EAM_Dynamo_BorovikovMendelevKing_2016_CuZr__MO_097471813275_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Zr', 'Zr'] representative atom coordinates = [[0.33477829 0.33477829 0.33477829] [0.125 0.125 0.125 ] [0.31517377 0. 0. ]] spacegroup = 227 cell = [[12.3066, 0, 0], [0, 12.3066, 0], [0, 0, 12.3066]] ========================================= Step Time Energy fmax BFGS: 0 17:20:07 -524.147881 0.2434 BFGS: 1 17:20:07 -524.178882 0.2305 BFGS: 2 17:20:07 -524.411624 0.0522 BFGS: 3 17:20:07 -524.417557 0.0587 BFGS: 4 17:20:08 -524.422914 0.0564 BFGS: 5 17:20:08 -524.430604 0.0521 BFGS: 6 17:20:08 -524.434939 0.0542 BFGS: 7 17:20:08 -524.436141 0.0517 BFGS: 8 17:20:08 -524.436398 0.0496 BFGS: 9 17:20:09 -524.436612 0.0481 BFGS: 10 17:20:09 -524.437237 0.0447 BFGS: 11 17:20:09 -524.438680 0.0387 BFGS: 12 17:20:09 -524.442013 0.0274 BFGS: 13 17:20:10 -524.446012 0.0275 BFGS: 14 17:20:10 -524.450158 0.0264 BFGS: 15 17:20:10 -524.454096 0.0216 BFGS: 16 17:20:11 -524.457240 0.0137 BFGS: 17 17:20:11 -524.458716 0.0035 BFGS: 18 17:20:11 -524.458790 0.0012 BFGS: 19 17:20:12 -524.458799 0.0002 BFGS: 20 17:20:12 -524.458799 0.0000 BFGS: 21 17:20:12 -524.458799 0.0000 BFGS: 22 17:20:13 -524.458799 0.0000 BFGS: 23 17:20:13 -524.458799 0.0000 Minimization converged after 23 steps. Maximum force component: 5.185839911597141e-09 eV/Angstrom Maximum stress component: 1.2111572434580519e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr'] basis = [[3.30745305e-01 3.30745305e-01 3.30745305e-01] [6.69254695e-01 1.69254695e-01 8.30745305e-01] [1.69254695e-01 8.30745305e-01 6.69254695e-01] [8.30745305e-01 6.69254695e-01 1.69254695e-01] [8.07453045e-02 5.80745305e-01 4.19254695e-01] [9.19254695e-01 9.19254695e-01 9.19254695e-01] [5.80745305e-01 4.19254695e-01 8.07453045e-02] [4.19254695e-01 8.07453045e-02 5.80745305e-01] [5.80745305e-01 8.07453045e-02 4.19254695e-01] [8.07453045e-02 4.19254695e-01 5.80745305e-01] [4.19254695e-01 5.80745305e-01 8.07453045e-02] [1.69254695e-01 6.69254695e-01 8.30745305e-01] [6.69254695e-01 8.30745305e-01 1.69254695e-01] [8.30745305e-01 1.69254695e-01 6.69254695e-01] [3.30745305e-01 8.30745305e-01 8.30745305e-01] [6.69254695e-01 6.69254695e-01 3.30745305e-01] [1.69254695e-01 3.30745305e-01 1.69254695e-01] [8.07453045e-02 8.07453045e-02 9.19254695e-01] [9.19254695e-01 4.19254695e-01 4.19254695e-01] [5.80745305e-01 9.19254695e-01 5.80745305e-01] [5.80745305e-01 5.80745305e-01 9.19254695e-01] [8.07453045e-02 9.19254695e-01 8.07453045e-02] [1.69254695e-01 1.69254695e-01 3.30745305e-01] [6.69254695e-01 3.30745305e-01 6.69254695e-01] [8.30745305e-01 3.30745305e-01 8.30745305e-01] [3.30745305e-01 6.69254695e-01 6.69254695e-01] [4.19254695e-01 9.19254695e-01 4.19254695e-01] [9.19254695e-01 8.07453045e-02 8.07453045e-02] [9.19254695e-01 5.80745305e-01 5.80745305e-01] [3.30745305e-01 1.69254695e-01 1.69254695e-01] [8.30745305e-01 8.30745305e-01 3.30745305e-01] [4.19254695e-01 4.19254695e-01 9.19254695e-01] [1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [3.14369543e-01 2.16512705e-16 2.16512705e-16] [6.85630457e-01 5.00000000e-01 5.00000000e-01] [1.85630457e-01 5.00000000e-01 2.16512705e-16] [8.14369543e-01 2.16512705e-16 5.00000000e-01] [2.16512705e-16 3.14369543e-01 2.16512705e-16] [5.00000000e-01 6.85630457e-01 5.00000000e-01] [2.16512705e-16 1.85630457e-01 5.00000000e-01] [5.00000000e-01 8.14369543e-01 2.16512705e-16] [2.16512705e-16 2.16512705e-16 3.14369543e-01] [5.00000000e-01 5.00000000e-01 6.85630457e-01] [5.00000000e-01 2.16512705e-16 1.85630457e-01] [2.16512705e-16 5.00000000e-01 8.14369543e-01] [7.50000000e-01 5.64369543e-01 7.50000000e-01] [2.50000000e-01 9.35630457e-01 2.50000000e-01] [2.50000000e-01 4.35630457e-01 7.50000000e-01] [7.50000000e-01 6.43695432e-02 2.50000000e-01] [6.43695432e-02 2.50000000e-01 7.50000000e-01] [4.35630457e-01 7.50000000e-01 2.50000000e-01] [9.35630457e-01 2.50000000e-01 2.50000000e-01] [5.64369543e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 4.35630457e-01] [2.50000000e-01 7.50000000e-01 6.43695432e-02] [7.50000000e-01 7.50000000e-01 5.64369543e-01] [2.50000000e-01 2.50000000e-01 9.35630457e-01] [6.43695432e-02 7.50000000e-01 2.50000000e-01] [4.35630457e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 6.43695432e-02 7.50000000e-01] [7.50000000e-01 4.35630457e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 6.43695432e-02] [2.50000000e-01 7.50000000e-01 4.35630457e-01] [2.16512705e-16 8.14369543e-01 5.00000000e-01] [5.00000000e-01 1.85630457e-01 2.16512705e-16] [1.85630457e-01 2.16512705e-16 5.00000000e-01] [8.14369543e-01 5.00000000e-01 2.16512705e-16] [5.00000000e-01 2.16512705e-16 8.14369543e-01] [2.16512705e-16 5.00000000e-01 1.85630457e-01] [3.14369543e-01 5.00000000e-01 5.00000000e-01] [6.85630457e-01 2.16512705e-16 2.16512705e-16] [2.16512705e-16 6.85630457e-01 2.16512705e-16] [5.00000000e-01 3.14369543e-01 5.00000000e-01] [9.35630457e-01 7.50000000e-01 7.50000000e-01] [5.64369543e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 9.35630457e-01] [2.50000000e-01 2.50000000e-01 5.64369543e-01] [2.50000000e-01 5.64369543e-01 2.50000000e-01] [7.50000000e-01 9.35630457e-01 7.50000000e-01] [5.00000000e-01 5.00000000e-01 3.14369543e-01] [2.16512705e-16 2.16512705e-16 6.85630457e-01]] cellpar = Cell([[12.266968395673695, 1.556103561450753e-32, 4.6069995663648445e-32], [-9.061024045652885e-33, 12.266968395673695, -5.815072420284056e-18], [-3.4753523003860177e-32, -5.815072420283959e-18, 12.266968395673695]]) forces = [[ 2.37215929e-10 2.37215929e-10 2.37215929e-10] [-2.37215929e-10 -2.37215929e-10 2.37215929e-10] [-2.37215929e-10 2.37215929e-10 -2.37215929e-10] [ 2.37215929e-10 -2.37215929e-10 -2.37215929e-10] [ 2.37215929e-10 2.37215929e-10 -2.37215929e-10] [-2.37215929e-10 -2.37215929e-10 -2.37215929e-10] [ 2.37215929e-10 -2.37215929e-10 2.37215929e-10] [-2.37215929e-10 2.37215929e-10 2.37215929e-10] [ 2.37215929e-10 2.37215929e-10 -2.37215929e-10] [ 2.37215929e-10 -2.37215929e-10 2.37215929e-10] [-2.37215929e-10 2.37215929e-10 2.37215929e-10] [-2.37215929e-10 -2.37215929e-10 2.37215929e-10] [-2.37215929e-10 2.37215929e-10 -2.37215929e-10] [ 2.37215929e-10 -2.37215929e-10 -2.37215929e-10] [ 2.37215929e-10 2.37215929e-10 2.37215929e-10] [-2.37215929e-10 -2.37215929e-10 2.37215929e-10] [-2.37215929e-10 2.37215929e-10 -2.37215929e-10] [ 2.37215929e-10 2.37215929e-10 -2.37215929e-10] [-2.37215929e-10 -2.37215929e-10 -2.37215929e-10] [ 2.37215929e-10 -2.37215929e-10 2.37215929e-10] [ 2.37215929e-10 2.37215929e-10 -2.37215929e-10] [ 2.37215929e-10 -2.37215929e-10 2.37215929e-10] [-2.37215929e-10 -2.37215929e-10 2.37215929e-10] [-2.37215929e-10 2.37215929e-10 -2.37215929e-10] [ 2.37215929e-10 2.37215929e-10 2.37215929e-10] [ 2.37215929e-10 -2.37215929e-10 -2.37215929e-10] [-2.37215929e-10 -2.37215929e-10 -2.37215929e-10] [-2.37215929e-10 2.37215929e-10 2.37215929e-10] [-2.37215929e-10 2.37215929e-10 2.37215929e-10] [ 2.37215929e-10 -2.37215929e-10 -2.37215929e-10] [ 2.37215929e-10 2.37215929e-10 2.37215929e-10] [-2.37215929e-10 -2.37215929e-10 -2.37215929e-10] [ 2.77203775e-31 -5.04006864e-32 -3.15004290e-32] [ 1.76402402e-31 -1.89002574e-32 1.63802231e-31] [ 2.61453561e-31 1.00801373e-31 5.35507293e-32] [ 2.26803089e-31 1.26001716e-32 -1.26001716e-31] [ 3.30754505e-32 -2.64603604e-31 1.26001716e-32] [ 2.26803089e-31 -1.51792692e-31 -1.00801373e-31] [ 5.04006864e-32 -1.25214205e-31 7.56010296e-32] [ 2.39403261e-31 -7.91448279e-32 -1.13401544e-31] [ 7.56010296e-32 -1.51202059e-31 9.45012870e-33] [-1.13401544e-31 -7.56010296e-32 3.58381507e-50] [ 2.89803947e-31 6.30008580e-33 2.04752789e-31] [-1.51202059e-31 1.00801373e-31 1.76402402e-31] [ 2.01602746e-31 5.97302512e-51 -1.26001716e-32] [ 2.14202917e-31 9.45012870e-32 3.65700293e-32] [-2.52003432e-32 -1.65377252e-32 -4.03205491e-31] [ 1.57502145e-31 -1.89002574e-32 -3.78005148e-32] [-5.18583991e-09 1.57502145e-31 -1.00801373e-31] [ 5.18583991e-09 -3.78005148e-32 1.38601888e-31] [ 5.18583991e-09 -2.52003432e-32 1.44901973e-31] [-5.18583991e-09 1.26001716e-32 -1.76402402e-31] [-1.00801373e-31 -5.18583991e-09 2.45837492e-27] [-1.76402402e-31 5.18583991e-09 -2.45844422e-27] [-5.04006864e-32 5.18583991e-09 -2.45822372e-27] [ 9.45012870e-32 -5.18583991e-09 2.45862063e-27] [-1.19701630e-31 2.45836232e-27 -5.18583991e-09] [ 1.51202059e-31 -2.45826782e-27 5.18583991e-09] [-1.13401544e-31 -2.45841272e-27 5.18583991e-09] [ 2.33103175e-31 2.45833082e-27 -5.18583991e-09] [-8.82012012e-32 -5.18583991e-09 2.45821112e-27] [-1.57502145e-33 5.18583991e-09 -2.45838752e-27] [ 1.89002574e-32 5.18583991e-09 -2.45817017e-27] [ 3.78005148e-32 -5.18583991e-09 2.45798432e-27] [-5.18583991e-09 -1.51202059e-31 1.21276652e-31] [ 5.18583991e-09 -7.56010296e-32 -1.51202059e-31] [ 5.18583991e-09 5.04006864e-32 2.26803089e-31] [-5.18583991e-09 -1.26001716e-32 -1.26001716e-31] [ 9.45012870e-32 -2.45831192e-27 5.18583991e-09] [ 4.41006006e-32 2.45828672e-27 -5.18583991e-09] [-5.04006864e-32 2.45822392e-27 -5.18583991e-09] [-1.26001716e-31 -2.45826152e-27 5.18583991e-09] [-5.18583991e-09 6.30008580e-33 -8.82012013e-32] [ 5.18583991e-09 -2.52003432e-32 2.64603604e-31] [-8.89887120e-32 -5.18583991e-09 2.45789612e-27] [-2.52003432e-32 5.18583991e-09 -2.45821112e-27] [ 1.00801373e-31 2.45828672e-27 -5.18583991e-09] [ 2.45703346e-31 -2.45836508e-27 5.18583991e-09] [ 3.02404119e-31 -5.18583991e-09 2.45875293e-27] [-1.89002574e-32 5.18583991e-09 -2.45833082e-27] [ 5.18583991e-09 3.78005148e-32 5.67007722e-32] [-5.18583991e-09 -6.61509009e-32 -5.04006864e-32] [-4.41006006e-32 2.45841272e-27 -5.18583991e-09] [ 2.33103175e-31 -2.45828042e-27 5.18583991e-09] [-5.18583991e-09 -1.32301802e-31 2.26803089e-31] [ 5.18583991e-09 1.13401544e-31 -2.99254076e-31] [-3.78005148e-32 5.18583991e-09 -2.45829302e-27] [-2.52003432e-32 -5.18583991e-09 2.45828672e-27] [ 5.18583991e-09 3.15004290e-32 -1.48052016e-31] [-5.18583991e-09 1.00801373e-31 8.82012012e-32] [ 2.52003432e-32 -2.45819222e-27 5.18583991e-09] [ 1.89002574e-32 2.45836232e-27 -5.18583991e-09] [-9.45012870e-32 -5.18583991e-09 2.45823632e-27] [ 2.14202917e-31 5.18583991e-09 -2.45800558e-27] [ 1.85852531e-31 2.45828672e-27 -5.18583991e-09] [-2.77203775e-31 -2.45836232e-27 5.18583991e-09]] stress = [1.21115724e-10 1.21115724e-10 1.21115724e-10 3.49713318e-26 6.58842776e-59 1.67032786e-59] energy per atom = -5.463112494222384 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0