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 17:20:04 -532.371458 0.1429 BFGS: 1 17:20:04 -532.381209 0.1378 BFGS: 2 17:20:04 -532.498573 0.0888 BFGS: 3 17:20:04 -532.499673 0.0925 BFGS: 4 17:20:05 -532.500184 0.0919 BFGS: 5 17:20:05 -532.511611 0.0742 BFGS: 6 17:20:05 -532.517374 0.0558 BFGS: 7 17:20:06 -532.519858 0.0483 BFGS: 8 17:20:06 -532.523341 0.0482 BFGS: 9 17:20:06 -532.528125 0.0333 BFGS: 10 17:20:07 -532.530621 0.0120 BFGS: 11 17:20:07 -532.531149 0.0027 BFGS: 12 17:20:07 -532.531180 0.0004 BFGS: 13 17:20:08 -532.531180 0.0000 BFGS: 14 17:20:08 -532.531180 0.0000 BFGS: 15 17:20:08 -532.531180 0.0000 BFGS: 16 17:20:09 -532.531180 0.0000 Minimization converged after 16 steps. Maximum force component: 4.711613105035004e-11 eV/Angstrom Maximum stress component: 6.8915415140786096e-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([[12.273019575000587, -2.074530965718506e-34, -1.1387830378847073e-32], [4.4972299805544956e-33, 12.273019575000587, -1.3255591726033832e-18], [4.23818451983565e-33, -1.3255591726033842e-18, 12.273019575000587]]) forces = [[ 3.38207897e-12 3.38207897e-12 3.38207897e-12] [-3.38207897e-12 -3.38207897e-12 3.38207897e-12] [-3.38207897e-12 3.38207897e-12 -3.38207897e-12] [ 3.38207897e-12 -3.38207897e-12 -3.38207897e-12] [ 3.38207897e-12 3.38207897e-12 -3.38207897e-12] [-3.38207897e-12 -3.38207897e-12 -3.38207897e-12] [ 3.38207897e-12 -3.38207897e-12 3.38207897e-12] [-3.38207897e-12 3.38207897e-12 3.38207897e-12] [ 3.38207897e-12 3.38207897e-12 -3.38207897e-12] [ 3.38207897e-12 -3.38207897e-12 3.38207897e-12] [-3.38207897e-12 3.38207897e-12 3.38207897e-12] [-3.38207897e-12 -3.38207897e-12 3.38207897e-12] [-3.38207897e-12 3.38207897e-12 -3.38207897e-12] [ 3.38207897e-12 -3.38207897e-12 -3.38207897e-12] [ 3.38207897e-12 3.38207897e-12 3.38207897e-12] [-3.38207897e-12 -3.38207897e-12 3.38207897e-12] [-3.38207897e-12 3.38207897e-12 -3.38207897e-12] [ 3.38207897e-12 3.38207897e-12 -3.38207897e-12] [-3.38207897e-12 -3.38207897e-12 -3.38207897e-12] [ 3.38207897e-12 -3.38207897e-12 3.38207897e-12] [ 3.38207897e-12 3.38207897e-12 -3.38207897e-12] [ 3.38207897e-12 -3.38207897e-12 3.38207897e-12] [-3.38207897e-12 -3.38207897e-12 3.38207897e-12] [-3.38207897e-12 3.38207897e-12 -3.38207897e-12] [ 3.38207897e-12 3.38207897e-12 3.38207897e-12] [ 3.38207897e-12 -3.38207897e-12 -3.38207897e-12] [-3.38207897e-12 -3.38207897e-12 -3.38207897e-12] [-3.38207897e-12 3.38207897e-12 3.38207897e-12] [-3.38207897e-12 3.38207897e-12 3.38207897e-12] [ 3.38207897e-12 -3.38207897e-12 -3.38207897e-12] [ 3.38207897e-12 3.38207897e-12 3.38207897e-12] [-3.38207897e-12 -3.38207897e-12 -3.38207897e-12] [-5.67287422e-32 -7.09109277e-33 -1.95399001e-31] [-3.43524050e-31 8.82447101e-32 3.78191615e-32] [ 5.04255486e-32 3.78191615e-32 -5.29468260e-31] [-1.51276646e-31 -1.82792614e-31 2.83643711e-32] [ 1.26063872e-31 8.66689117e-32 1.19760678e-31] [-2.67885727e-31 4.66436325e-31 -1.57579839e-31] [-5.04255486e-32 5.04255486e-32 2.01702194e-31] [-1.26063872e-32 1.90619080e-50 -1.76489420e-31] [ 7.87899197e-32 1.18972779e-31 2.52127743e-32] [-1.00851097e-31 -2.36369759e-32 -9.76995004e-32] [-1.26063872e-31 -2.72312971e-51 2.52127743e-32] [-5.67287422e-32 -2.30854465e-31 1.00851097e-30] [-5.04255486e-32 5.35771454e-32 -1.92247404e-31] [-1.51276646e-31 -3.84494808e-31 -1.63883033e-31] [ 2.26914969e-31 -8.50978035e-52 7.87899197e-33] [-4.35330479e-65 1.36156486e-50 -1.26063872e-31] [-4.71161311e-11 -1.26063872e-32 -6.93351293e-32] [ 4.71161311e-11 -5.67287422e-32 3.15159679e-32] [ 4.71161311e-11 -9.45479036e-32 1.63883033e-31] [-4.71161311e-11 1.89095807e-32 6.30319358e-32] [ 4.41223550e-32 -4.71161311e-11 4.90603001e-30] [-2.20611775e-32 4.71161311e-11 -5.11403540e-30] [ 5.04255486e-32 4.71161311e-11 -5.06360985e-30] [ 1.26063872e-32 -4.71161311e-11 5.15815775e-30] [ 6.30319358e-33 5.13924817e-30 -4.71161311e-11] [ 2.83643711e-32 -5.06991304e-30 4.71161311e-11] [-5.98803390e-32 -5.13294498e-30 4.71161311e-11] [ 8.82447101e-32 5.25270566e-30 -4.71161311e-11] [ 3.78191615e-32 -4.71161311e-11 5.09512582e-30] [ 2.83643711e-32 4.71161311e-11 -5.16446095e-30] [ 1.24488073e-31 4.71161311e-11 -5.11245960e-30] [-3.15159679e-32 -4.71161311e-11 5.05730666e-30] [-4.71161311e-11 -3.78191615e-32 5.35771454e-32] [ 4.71161311e-11 -2.40309255e-32 -9.45479036e-33] [ 4.71161311e-11 -7.96407142e-46 -5.04255486e-32] [-4.71161311e-11 2.04853791e-32 1.41821855e-31] [-6.30319358e-32 -5.11403540e-30 4.71161311e-11] [-8.82447101e-32 5.12979338e-30 -4.71161311e-11] [-1.26063872e-31 5.01791170e-30 -4.71161311e-11] [-4.41223550e-32 -5.10142901e-30 4.71161311e-11] [-4.71161311e-11 6.30319358e-32 7.56383229e-32] [ 4.71161311e-11 -6.30319358e-32 2.67885727e-32] [ 2.75764719e-32 -4.71161311e-11 5.01003271e-30] [ 5.04255486e-32 4.71161311e-11 -4.96275875e-30] [ 1.63883033e-31 5.12033859e-30 -4.71161311e-11] [-6.30319358e-33 -5.20228011e-30 4.71161311e-11] [-1.89095807e-32 -4.71161311e-11 5.16446095e-30] [ 2.04853791e-32 4.71161311e-11 -4.98481993e-30] [ 4.71161311e-11 3.78191615e-32 8.82447101e-32] [-4.71161311e-11 9.13963068e-32 9.45479036e-32] [-3.15159679e-32 5.12033859e-30 -4.71161311e-11] [ 1.89095807e-32 -5.09827742e-30 4.71161311e-11] [-4.71161311e-11 -2.20611775e-32 -1.89095807e-32] [ 4.71161311e-11 2.52127743e-32 7.56383229e-32] [-6.30319358e-33 4.71161311e-11 -5.00688111e-30] [-5.67287422e-32 -4.71161311e-11 4.81778530e-30] [ 4.71161311e-11 -5.20013470e-32 6.61835325e-32] [-4.71161311e-11 7.96422460e-46 -9.13963068e-32] [-1.89095807e-32 -5.17864313e-30 4.71161311e-11] [ 1.67034630e-31 5.06360985e-30 -4.71161311e-11] [-1.08730089e-31 -4.71161311e-11 5.14555137e-30] [ 1.72648692e-44 4.71161311e-11 -5.26688784e-30] [-2.20611775e-32 5.22118969e-30 -4.71161311e-11] [-6.30319358e-32 -5.09512582e-30 4.71161311e-11]] stress = [ 6.89154151e-12 6.89154151e-12 6.89154151e-12 3.23176264e-27 -8.25496879e-61 -2.20284232e-62] energy per atom = -5.547199792164418 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0