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_MendelevSunZhang_2019_CuZr__MO_609260676108_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 14:03:33 -532.371458 0.142881 BFGS: 1 14:03:34 -532.381209 0.137751 BFGS: 2 14:03:35 -532.498573 0.088826 BFGS: 3 14:03:35 -532.499673 0.092485 BFGS: 4 14:03:36 -532.500184 0.091862 BFGS: 5 14:03:37 -532.511611 0.074186 BFGS: 6 14:03:37 -532.517374 0.055813 BFGS: 7 14:03:38 -532.519858 0.048267 BFGS: 8 14:03:39 -532.523341 0.048179 BFGS: 9 14:03:39 -532.528125 0.033340 BFGS: 10 14:03:40 -532.530621 0.011992 BFGS: 11 14:03:41 -532.531149 0.002662 BFGS: 12 14:03:41 -532.531180 0.000365 BFGS: 13 14:03:42 -532.531180 0.000025 BFGS: 14 14:03:42 -532.531180 0.000001 BFGS: 15 14:03:42 -532.531180 0.000000 BFGS: 16 14:03:43 -532.531180 0.000000 Minimization converged after 16 steps. Maximum force component: 4.711120678704167e-11 eV/Angstrom Maximum stress component: 6.891880689993589e-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 = [[3.32725789e-01 3.32725789e-01 3.32725789e-01] [6.67274211e-01 1.67274211e-01 8.32725789e-01] [1.67274211e-01 8.32725789e-01 6.67274211e-01] [8.32725789e-01 6.67274211e-01 1.67274211e-01] [8.27257892e-02 5.82725789e-01 4.17274211e-01] [9.17274211e-01 9.17274211e-01 9.17274211e-01] [5.82725789e-01 4.17274211e-01 8.27257892e-02] [4.17274211e-01 8.27257892e-02 5.82725789e-01] [5.82725789e-01 8.27257892e-02 4.17274211e-01] [8.27257892e-02 4.17274211e-01 5.82725789e-01] [4.17274211e-01 5.82725789e-01 8.27257892e-02] [1.67274211e-01 6.67274211e-01 8.32725789e-01] [6.67274211e-01 8.32725789e-01 1.67274211e-01] [8.32725789e-01 1.67274211e-01 6.67274211e-01] [3.32725789e-01 8.32725789e-01 8.32725789e-01] [6.67274211e-01 6.67274211e-01 3.32725789e-01] [1.67274211e-01 3.32725789e-01 1.67274211e-01] [8.27257892e-02 8.27257892e-02 9.17274211e-01] [9.17274211e-01 4.17274211e-01 4.17274211e-01] [5.82725789e-01 9.17274211e-01 5.82725789e-01] [5.82725789e-01 5.82725789e-01 9.17274211e-01] [8.27257892e-02 9.17274211e-01 8.27257892e-02] [1.67274211e-01 1.67274211e-01 3.32725789e-01] [6.67274211e-01 3.32725789e-01 6.67274211e-01] [8.32725789e-01 3.32725789e-01 8.32725789e-01] [3.32725789e-01 6.67274211e-01 6.67274211e-01] [4.17274211e-01 9.17274211e-01 4.17274211e-01] [9.17274211e-01 8.27257892e-02 8.27257892e-02] [9.17274211e-01 5.82725789e-01 5.82725789e-01] [3.32725789e-01 1.67274211e-01 1.67274211e-01] [8.32725789e-01 8.32725789e-01 3.32725789e-01] [4.17274211e-01 4.17274211e-01 9.17274211e-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] [3.15556562e-01 2.16512705e-16 2.16512705e-16] [6.84443438e-01 5.00000000e-01 5.00000000e-01] [1.84443438e-01 5.00000000e-01 2.16512705e-16] [8.15556562e-01 2.16512705e-16 5.00000000e-01] [2.16512705e-16 3.15556562e-01 2.16512705e-16] [5.00000000e-01 6.84443438e-01 5.00000000e-01] [2.16512705e-16 1.84443438e-01 5.00000000e-01] [5.00000000e-01 8.15556562e-01 2.16512705e-16] [2.16512705e-16 2.16512705e-16 3.15556562e-01] [5.00000000e-01 5.00000000e-01 6.84443438e-01] [5.00000000e-01 2.16512705e-16 1.84443438e-01] [2.16512705e-16 5.00000000e-01 8.15556562e-01] [7.50000000e-01 5.65556562e-01 7.50000000e-01] [2.50000000e-01 9.34443438e-01 2.50000000e-01] [2.50000000e-01 4.34443438e-01 7.50000000e-01] [7.50000000e-01 6.55565620e-02 2.50000000e-01] [6.55565620e-02 2.50000000e-01 7.50000000e-01] [4.34443438e-01 7.50000000e-01 2.50000000e-01] [9.34443438e-01 2.50000000e-01 2.50000000e-01] [5.65556562e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 4.34443438e-01] [2.50000000e-01 7.50000000e-01 6.55565620e-02] [7.50000000e-01 7.50000000e-01 5.65556562e-01] [2.50000000e-01 2.50000000e-01 9.34443438e-01] [6.55565620e-02 7.50000000e-01 2.50000000e-01] [4.34443438e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 6.55565620e-02 7.50000000e-01] [7.50000000e-01 4.34443438e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 6.55565620e-02] [2.50000000e-01 7.50000000e-01 4.34443438e-01] [2.16512705e-16 8.15556562e-01 5.00000000e-01] [5.00000000e-01 1.84443438e-01 2.16512705e-16] [1.84443438e-01 2.16512705e-16 5.00000000e-01] [8.15556562e-01 5.00000000e-01 2.16512705e-16] [5.00000000e-01 2.16512705e-16 8.15556562e-01] [2.16512705e-16 5.00000000e-01 1.84443438e-01] [3.15556562e-01 5.00000000e-01 5.00000000e-01] [6.84443438e-01 2.16512705e-16 2.16512705e-16] [2.16512705e-16 6.84443438e-01 2.16512705e-16] [5.00000000e-01 3.15556562e-01 5.00000000e-01] [9.34443438e-01 7.50000000e-01 7.50000000e-01] [5.65556562e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 9.34443438e-01] [2.50000000e-01 2.50000000e-01 5.65556562e-01] [2.50000000e-01 5.65556562e-01 2.50000000e-01] [7.50000000e-01 9.34443438e-01 7.50000000e-01] [5.00000000e-01 5.00000000e-01 3.15556562e-01] [2.16512705e-16 2.16512705e-16 6.84443438e-01]] cellpar = Cell([[12.273019575000589, 7.408116223815298e-33, -9.153500273821151e-33], [-7.820998318201643e-33, 12.273019575000589, -3.671091407200383e-18], [1.0669749816352292e-32, -3.671091407200407e-18, 12.273019575000589]]) forces = [[ 3.38408015e-12 3.38408015e-12 3.38408015e-12] [-3.38408015e-12 -3.38408015e-12 3.38408015e-12] [-3.38408015e-12 3.38408015e-12 -3.38408015e-12] [ 3.38408015e-12 -3.38408015e-12 -3.38408015e-12] [ 3.38408015e-12 3.38408015e-12 -3.38408015e-12] [-3.38408015e-12 -3.38408015e-12 -3.38408015e-12] [ 3.38408015e-12 -3.38408015e-12 3.38408015e-12] [-3.38408015e-12 3.38408015e-12 3.38408015e-12] [ 3.38408015e-12 3.38408015e-12 -3.38408015e-12] [ 3.38408015e-12 -3.38408015e-12 3.38408015e-12] [-3.38408015e-12 3.38408015e-12 3.38408015e-12] [-3.38408015e-12 -3.38408015e-12 3.38408015e-12] [-3.38408015e-12 3.38408015e-12 -3.38408015e-12] [ 3.38408015e-12 -3.38408015e-12 -3.38408015e-12] [ 3.38408015e-12 3.38408015e-12 3.38408015e-12] [-3.38408015e-12 -3.38408015e-12 3.38408015e-12] [-3.38408015e-12 3.38408015e-12 -3.38408015e-12] [ 3.38408015e-12 3.38408015e-12 -3.38408015e-12] [-3.38408015e-12 -3.38408015e-12 -3.38408015e-12] [ 3.38408015e-12 -3.38408015e-12 3.38408015e-12] [ 3.38408015e-12 3.38408015e-12 -3.38408015e-12] [ 3.38408015e-12 -3.38408015e-12 3.38408015e-12] [-3.38408015e-12 -3.38408015e-12 3.38408015e-12] [-3.38408015e-12 3.38408015e-12 -3.38408015e-12] [ 3.38408015e-12 3.38408015e-12 3.38408015e-12] [ 3.38408015e-12 -3.38408015e-12 -3.38408015e-12] [-3.38408015e-12 -3.38408015e-12 -3.38408015e-12] [-3.38408015e-12 3.38408015e-12 3.38408015e-12] [-3.38408015e-12 3.38408015e-12 3.38408015e-12] [ 3.38408015e-12 -3.38408015e-12 -3.38408015e-12] [ 3.38408015e-12 3.38408015e-12 3.38408015e-12] [-3.38408015e-12 -3.38408015e-12 -3.38408015e-12] [ 9.45479036e-33 5.67287422e-32 -6.79563057e-32] [ 1.44973452e-31 -3.78191615e-32 -6.30319358e-33] [-2.52127743e-31 1.00851097e-31 1.51276646e-31] [ 5.04255486e-32 -2.31642364e-31 3.15159679e-31] [ 8.82447101e-32 -6.30319358e-33 -5.98803390e-32] [-1.39458158e-31 -5.04255486e-32 -6.30319358e-32] [-5.04255486e-32 2.52127743e-32 2.96250098e-31] [-2.63946231e-32 1.44973452e-31 7.56383229e-32] [ 6.30319358e-33 3.46675647e-32 -1.00851097e-31] [ 5.04255486e-32 -4.41223550e-32 4.31768760e-31] [ 3.52978840e-31 1.89095807e-32 2.52127743e-32] [ 2.60006735e-32 2.71037324e-31 -3.78191615e-32] [-7.56383229e-32 1.51276646e-31 -1.26063872e-32] [-4.37345840e-64 -2.08005388e-31 -6.55532132e-31] [ 1.89095807e-32 -3.90798002e-31 3.52978840e-31] [-3.39558693e-65 6.61835325e-32 9.45479036e-33] [-4.71112068e-11 -2.20611775e-32 -9.45479036e-32] [ 4.71112068e-11 -7.87899197e-33 -6.30319358e-33] [ 4.71112068e-11 -4.41223550e-32 3.62433631e-32] [-4.71112068e-11 -1.73337823e-32 1.41821855e-32] [-6.93351293e-32 -4.71112068e-11 1.40634853e-29] [ 6.30319358e-33 4.71112068e-11 -1.40918496e-29] [-6.46077341e-32 4.71112068e-11 -1.41233656e-29] [-6.30319358e-33 -4.71112068e-11 1.40130597e-29] [ 2.67885727e-32 1.41391236e-29 -4.71112068e-11] [-1.57579839e-32 -1.40918496e-29 4.71112068e-11] [-1.57579839e-32 -1.41406994e-29 4.71112068e-11] [-8.19415165e-32 1.40477273e-29 -4.71112068e-11] [-1.16609081e-31 -4.71112068e-11 1.41434570e-29] [ 6.30319358e-33 4.71112068e-11 -1.41485784e-29] [ 5.04255486e-32 4.71112068e-11 -1.41170624e-29] [-4.41223550e-32 -4.71112068e-11 1.40709703e-29] [-4.71112068e-11 -5.04255486e-32 -1.26063872e-32] [ 4.71112068e-11 -4.72739518e-33 1.02426896e-31] [ 4.71112068e-11 1.26063872e-32 1.49146856e-31] [-4.71112068e-11 2.20611775e-32 6.61835325e-32] [-1.81216815e-32 -1.41044560e-29 4.71112068e-11] [-5.04255486e-32 1.41391236e-29 -4.71112068e-11] [-3.15159679e-32 1.40981528e-29 -4.71112068e-11] [-5.20013470e-32 -1.40414241e-29 4.71112068e-11] [-4.71112068e-11 4.41223550e-32 -1.04002694e-31] [ 4.71112068e-11 -9.45479036e-32 -2.16672279e-32] [ 3.15159679e-33 -4.71112068e-11 1.41498095e-29] [ 1.13457484e-31 4.71112068e-11 -1.40855464e-29] [-4.09568963e-44 1.41296688e-29 -4.71112068e-11] [ 5.04255486e-32 -1.40508789e-29 4.71112068e-11] [-5.67287422e-32 -4.71112068e-11 1.40918496e-29] [-1.91065555e-32 4.71112068e-11 -1.41296688e-29] [ 4.71112068e-11 -1.26063872e-32 3.78191615e-32] [-4.71112068e-11 1.41821855e-32 -6.77593309e-32] [ 8.82447101e-32 1.41202140e-29 -4.71112068e-11] [-4.41223550e-32 -1.41013044e-29 4.71112068e-11] [-4.71112068e-11 7.56383229e-32 -3.15159679e-32] [ 4.71112068e-11 -4.41223550e-32 2.20611775e-32] [ 1.89095807e-32 4.71112068e-11 -1.40067565e-29] [ 5.04255486e-32 -4.71112068e-11 1.41139108e-29] [ 4.71112068e-11 -3.15159679e-33 -3.46675647e-32] [-4.71112068e-11 -2.84367780e-44 -4.41223550e-32] [ 3.15159679e-33 -1.40950012e-29 4.71112068e-11] [ 5.04255486e-32 1.41296688e-29 -4.71112068e-11] [ 1.54428243e-31 -4.71112068e-11 1.39950365e-29] [-1.13457484e-31 4.71112068e-11 -1.41359720e-29] [ 1.26063872e-32 1.40508789e-29 -4.71112068e-11] [ 4.09568963e-44 -1.41233656e-29 4.71112068e-11]] stress = [ 6.89188069e-12 6.89188069e-12 6.89188069e-12 -1.06821964e-27 6.81924603e-36 -3.97111333e-52] energy per atom = -5.547199792164409 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0