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: MEAM_LAMMPS_KangSaLee_2009_ZrAgCu__MO_813575892799_002 ==== 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 23:30:48 -524.947901 0.659625 BFGS: 1 23:30:49 -525.253636 0.640095 BFGS: 2 23:30:49 -526.531139 0.532662 BFGS: 3 23:30:50 -527.343127 0.413811 BFGS: 4 23:30:51 -527.776908 0.276661 BFGS: 5 23:30:51 -527.921126 0.245463 BFGS: 6 23:30:52 -527.983750 0.225148 BFGS: 7 23:30:53 -528.124894 0.085520 BFGS: 8 23:30:54 -528.149529 0.047241 BFGS: 9 23:30:54 -528.151995 0.042184 BFGS: 10 23:30:55 -528.152083 0.041658 BFGS: 11 23:30:56 -528.152538 0.038833 BFGS: 12 23:30:56 -528.153330 0.033738 BFGS: 13 23:30:57 -528.155008 0.022373 BFGS: 14 23:30:58 -528.157009 0.017507 BFGS: 15 23:30:58 -528.158277 0.009002 BFGS: 16 23:30:59 -528.158564 0.001810 BFGS: 17 23:31:00 -528.158584 0.000339 BFGS: 18 23:31:01 -528.158584 0.000019 BFGS: 19 23:31:01 -528.158584 0.000001 BFGS: 20 23:31:02 -528.158584 0.000000 BFGS: 21 23:31:03 -528.158584 0.000000 Minimization converged after 21 steps. Maximum force component: 1.902105934058787e-11 eV/Angstrom Maximum stress component: 7.621013611669913e-12 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 = [[3.45468610e-01 3.45468610e-01 3.45468610e-01] [6.54531390e-01 1.54531390e-01 8.45468610e-01] [1.54531390e-01 8.45468610e-01 6.54531390e-01] [8.45468610e-01 6.54531390e-01 1.54531390e-01] [9.54686101e-02 5.95468610e-01 4.04531390e-01] [9.04531390e-01 9.04531390e-01 9.04531390e-01] [5.95468610e-01 4.04531390e-01 9.54686101e-02] [4.04531390e-01 9.54686101e-02 5.95468610e-01] [5.95468610e-01 9.54686101e-02 4.04531390e-01] [9.54686101e-02 4.04531390e-01 5.95468610e-01] [4.04531390e-01 5.95468610e-01 9.54686101e-02] [1.54531390e-01 6.54531390e-01 8.45468610e-01] [6.54531390e-01 8.45468610e-01 1.54531390e-01] [8.45468610e-01 1.54531390e-01 6.54531390e-01] [3.45468610e-01 8.45468610e-01 8.45468610e-01] [6.54531390e-01 6.54531390e-01 3.45468610e-01] [1.54531390e-01 3.45468610e-01 1.54531390e-01] [9.54686101e-02 9.54686101e-02 9.04531390e-01] [9.04531390e-01 4.04531390e-01 4.04531390e-01] [5.95468610e-01 9.04531390e-01 5.95468610e-01] [5.95468610e-01 5.95468610e-01 9.04531390e-01] [9.54686101e-02 9.04531390e-01 9.54686101e-02] [1.54531390e-01 1.54531390e-01 3.45468610e-01] [6.54531390e-01 3.45468610e-01 6.54531390e-01] [8.45468610e-01 3.45468610e-01 8.45468610e-01] [3.45468610e-01 6.54531390e-01 6.54531390e-01] [4.04531390e-01 9.04531390e-01 4.04531390e-01] [9.04531390e-01 9.54686101e-02 9.54686101e-02] [9.04531390e-01 5.95468610e-01 5.95468610e-01] [3.45468610e-01 1.54531390e-01 1.54531390e-01] [8.45468610e-01 8.45468610e-01 3.45468610e-01] [4.04531390e-01 4.04531390e-01 9.04531390e-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] [3.09759485e-01 2.16512705e-16 2.16512705e-16] [6.90240515e-01 5.00000000e-01 5.00000000e-01] [1.90240515e-01 5.00000000e-01 2.16512705e-16] [8.09759485e-01 2.16512705e-16 5.00000000e-01] [2.16512705e-16 3.09759485e-01 2.16512705e-16] [5.00000000e-01 6.90240515e-01 5.00000000e-01] [2.16512705e-16 1.90240515e-01 5.00000000e-01] [5.00000000e-01 8.09759485e-01 2.16512705e-16] [2.16512705e-16 2.16512705e-16 3.09759485e-01] [5.00000000e-01 5.00000000e-01 6.90240515e-01] [5.00000000e-01 2.16512705e-16 1.90240515e-01] [2.16512705e-16 5.00000000e-01 8.09759485e-01] [7.50000000e-01 5.59759485e-01 7.50000000e-01] [2.50000000e-01 9.40240515e-01 2.50000000e-01] [2.50000000e-01 4.40240515e-01 7.50000000e-01] [7.50000000e-01 5.97594851e-02 2.50000000e-01] [5.97594851e-02 2.50000000e-01 7.50000000e-01] [4.40240515e-01 7.50000000e-01 2.50000000e-01] [9.40240515e-01 2.50000000e-01 2.50000000e-01] [5.59759485e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 4.40240515e-01] [2.50000000e-01 7.50000000e-01 5.97594851e-02] [7.50000000e-01 7.50000000e-01 5.59759485e-01] [2.50000000e-01 2.50000000e-01 9.40240515e-01] [5.97594851e-02 7.50000000e-01 2.50000000e-01] [4.40240515e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 5.97594851e-02 7.50000000e-01] [7.50000000e-01 4.40240515e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 5.97594851e-02] [2.50000000e-01 7.50000000e-01 4.40240515e-01] [2.16512705e-16 8.09759485e-01 5.00000000e-01] [5.00000000e-01 1.90240515e-01 2.16512705e-16] [1.90240515e-01 2.16512705e-16 5.00000000e-01] [8.09759485e-01 5.00000000e-01 2.16512705e-16] [5.00000000e-01 2.16512705e-16 8.09759485e-01] [2.16512705e-16 5.00000000e-01 1.90240515e-01] [3.09759485e-01 5.00000000e-01 5.00000000e-01] [6.90240515e-01 2.16512705e-16 2.16512705e-16] [2.16512705e-16 6.90240515e-01 2.16512705e-16] [5.00000000e-01 3.09759485e-01 5.00000000e-01] [9.40240515e-01 7.50000000e-01 7.50000000e-01] [5.59759485e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 9.40240515e-01] [2.50000000e-01 2.50000000e-01 5.59759485e-01] [2.50000000e-01 5.59759485e-01 2.50000000e-01] [7.50000000e-01 9.40240515e-01 7.50000000e-01] [5.00000000e-01 5.00000000e-01 3.09759485e-01] [2.16512705e-16 2.16512705e-16 6.90240515e-01]] cellpar = Cell([[12.318961795906075, -6.0013865149762516e-33, 4.3130908857764794e-33], [-9.696543559526194e-33, 12.318961795906075, 3.0377576710137722e-18], [1.857400015808867e-32, 3.0377576710137753e-18, 12.318961795906075]]) forces = [[-1.90210593e-11 -1.90210593e-11 -1.90210593e-11] [ 1.90210593e-11 1.90210593e-11 -1.90210593e-11] [ 1.90210593e-11 -1.90210593e-11 1.90210593e-11] [-1.90210593e-11 1.90210593e-11 1.90210593e-11] [-1.90210593e-11 -1.90210593e-11 1.90210593e-11] [ 1.90210593e-11 1.90210593e-11 1.90210593e-11] [-1.90210593e-11 1.90210593e-11 -1.90210593e-11] [ 1.90210593e-11 -1.90210593e-11 -1.90210593e-11] [-1.90210593e-11 -1.90210593e-11 1.90210593e-11] [-1.90210593e-11 1.90210593e-11 -1.90210593e-11] [ 1.90210593e-11 -1.90210593e-11 -1.90210593e-11] [ 1.90210593e-11 1.90210593e-11 -1.90210593e-11] [ 1.90210593e-11 -1.90210593e-11 1.90210593e-11] [-1.90210593e-11 1.90210593e-11 1.90210593e-11] [-1.90210593e-11 -1.90210593e-11 -1.90210593e-11] [ 1.90210593e-11 1.90210593e-11 -1.90210593e-11] [ 1.90210593e-11 -1.90210593e-11 1.90210593e-11] [-1.90210593e-11 -1.90210593e-11 1.90210593e-11] [ 1.90210593e-11 1.90210593e-11 1.90210593e-11] [-1.90210593e-11 1.90210593e-11 -1.90210593e-11] [-1.90210593e-11 -1.90210593e-11 1.90210593e-11] [-1.90210593e-11 1.90210593e-11 -1.90210593e-11] [ 1.90210593e-11 1.90210593e-11 -1.90210593e-11] [ 1.90210593e-11 -1.90210593e-11 1.90210593e-11] [-1.90210593e-11 -1.90210593e-11 -1.90210593e-11] [-1.90210593e-11 1.90210593e-11 1.90210593e-11] [ 1.90210593e-11 1.90210593e-11 1.90210593e-11] [ 1.90210593e-11 -1.90210593e-11 -1.90210593e-11] [ 1.90210593e-11 -1.90210593e-11 -1.90210593e-11] [-1.90210593e-11 1.90210593e-11 1.90210593e-11] [-1.90210593e-11 -1.90210593e-11 -1.90210593e-11] [ 1.90210593e-11 1.90210593e-11 1.90210593e-11] [ 6.40587350e-32 -1.89803659e-32 1.07555407e-31] [ 2.46744757e-31 -1.26535773e-32 1.60542262e-31] [-1.07555407e-31 1.51842927e-31 -5.06143091e-32] [-5.06143091e-32 -1.26535773e-32 -3.79607319e-32] [ 1.15463893e-31 4.74509148e-32 1.89803659e-32] [ 3.79607319e-32 -1.20208984e-31 2.21437602e-32] [-5.06143091e-32 -1.26535773e-32 2.53071546e-32] [ 3.79607319e-32 -5.53594006e-32 1.32862561e-31] [ 2.53071546e-32 7.59214637e-32 7.59214637e-32] [ 3.79607319e-32 8.85750410e-32 1.42352744e-31] [ 6.32678864e-32 7.59214637e-32 2.53071546e-32] [ 7.90848580e-32 -2.84705489e-31 1.81895173e-31] [ 3.79607319e-32 -3.79607319e-32 8.85750410e-32] [ 1.26535773e-31 1.24163227e-31 2.81542095e-31] [-1.89803659e-32 -2.76797003e-31 -5.06143091e-32] [ 3.79607319e-32 -2.53071546e-32 1.39189350e-31] [-9.70667109e-12 -1.32862561e-31 1.26535773e-31] [ 9.70667109e-12 6.32678864e-33 8.22482523e-32] [ 9.70667109e-12 -8.22482523e-32 -2.40417968e-31] [-9.70667109e-12 1.26535773e-32 -9.80652239e-32] [-3.16339432e-32 -9.70667109e-12 -2.58339129e-30] [-1.39189350e-31 9.70667109e-12 2.26072507e-30] [-5.06143091e-32 9.70667109e-12 2.17847681e-30] [ 2.53071546e-32 -9.70667109e-12 -2.44420194e-30] [ 1.01228618e-31 -2.41256799e-30 -9.70667109e-12] [ 1.77150082e-31 2.44420194e-30 9.70667109e-12] [ 1.89803659e-31 2.34930011e-30 9.70667109e-12] [-6.32678864e-33 -2.45685552e-30 -9.70667109e-12] [ 7.64034832e-45 -9.70667109e-12 -2.50746982e-30] [ 1.83476871e-31 9.70667109e-12 2.46318230e-30] [ 1.26535773e-32 9.70667109e-12 2.53277698e-30] [-6.32678864e-33 -9.70667109e-12 -2.43154836e-30] [-9.70667109e-12 -6.32678864e-32 -2.65725123e-31] [ 9.70667109e-12 1.64496505e-31 2.27764391e-31] [ 9.70667109e-12 7.90848580e-32 -1.51842927e-31] [-9.70667109e-12 -7.59214637e-32 -5.06143091e-32] [ 1.89803659e-31 2.52012340e-30 9.70667109e-12] [-1.46353007e-44 -2.59604487e-30 -9.70667109e-12] [ 8.85750410e-32 -2.41889478e-30 -9.70667109e-12] [ 3.47973375e-32 2.63875069e-30 9.70667109e-12] [-9.70667109e-12 7.59214637e-32 2.65725123e-31] [ 9.70667109e-12 8.85750410e-32 2.24600997e-31] [-6.32678864e-32 -9.70667109e-12 -2.24965319e-30] [-7.64034832e-45 9.70667109e-12 2.52645019e-30] [-1.58169716e-31 -2.37460726e-30 -9.70667109e-12] [ 1.51842927e-31 2.46950909e-30 9.70667109e-12] [ 2.53071546e-32 -9.70667109e-12 -2.48848946e-30] [ 1.26535773e-32 9.70667109e-12 2.35562690e-30] [ 9.70667109e-12 7.27580694e-32 -3.16339432e-32] [-9.70667109e-12 -8.22482523e-32 -1.13882196e-31] [-7.59214637e-32 -2.43787515e-30 -9.70667109e-12] [-4.42875205e-32 2.49481625e-30 9.70667109e-12] [-9.70667109e-12 1.01228618e-31 -2.84705489e-32] [ 9.70667109e-12 1.07555407e-31 8.85750410e-32] [ 8.85750410e-32 9.70667109e-12 2.26705186e-30] [-2.53071546e-32 -9.70667109e-12 -2.41256799e-30] [ 9.70667109e-12 -1.07555407e-31 -7.27580694e-32] [-9.70667109e-12 9.80652239e-32 -7.59214637e-32] [ 1.46353007e-44 2.39358763e-30 9.70667109e-12] [-1.89803659e-32 -2.46950909e-30 -9.70667109e-12] [-1.51842927e-31 -9.70667109e-12 -2.35562690e-30] [ 1.32862561e-31 9.70667109e-12 2.36828047e-30] [-1.01228618e-31 -2.45685552e-30 -9.70667109e-12] [ 3.16339432e-32 2.42996666e-30 9.70667109e-12]] stress = [-7.62101361e-12 -7.62101361e-12 -7.62101361e-12 3.92218043e-29 2.70739105e-35 -7.58774718e-52] energy per atom = -5.501651921519865 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0