element(s): ['Cu', 'Ti'] 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: ['11.7212', '0.790376', '0.44155649'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Ti', 'Ti'] representative atom coordinates = [[0.915376 0.915376 0.915376 ] [0.125 0.125 0.125 ] [0.68344351 0. 0. ]] spacegroup = 227 cell = [[11.7212, 0, 0], [0, 11.7212, 0], [0, 0, 11.7212]] ========================================= Step Time Energy fmax BFGS: 0 13:04:49 -433.068422 0.532973 BFGS: 1 13:04:50 -433.162778 0.532361 BFGS: 2 13:04:50 -433.574333 0.520626 BFGS: 3 13:04:50 -433.729344 0.499482 BFGS: 4 13:04:51 -433.753024 0.488440 BFGS: 5 13:04:52 -433.779670 0.476143 BFGS: 6 13:04:52 -433.826006 0.458171 BFGS: 7 13:04:53 -433.876291 0.441239 BFGS: 8 13:04:53 -433.929920 0.425006 BFGS: 9 13:04:54 -433.985699 0.409261 BFGS: 10 13:04:55 -434.042533 0.393864 BFGS: 11 13:04:56 -434.099504 0.378710 BFGS: 12 13:04:57 -434.155884 0.363724 BFGS: 13 13:04:57 -434.211126 0.348844 BFGS: 14 13:04:58 -434.264847 0.334028 BFGS: 15 13:04:58 -434.316803 0.319244 BFGS: 16 13:04:59 -434.366853 0.304471 BFGS: 17 13:04:59 -434.414930 0.289692 BFGS: 18 13:05:00 -434.461017 0.274899 BFGS: 19 13:05:00 -434.505128 0.260086 BFGS: 20 13:05:00 -434.547292 0.245248 BFGS: 21 13:05:01 -434.587541 0.230384 BFGS: 22 13:05:01 -434.625909 0.215492 BFGS: 23 13:05:02 -434.662421 0.200572 BFGS: 24 13:05:03 -434.697094 0.185623 BFGS: 25 13:05:03 -434.729932 0.170644 BFGS: 26 13:05:04 -434.760930 0.155635 BFGS: 27 13:05:04 -434.790067 0.140596 BFGS: 28 13:05:05 -434.817309 0.125524 BFGS: 29 13:05:05 -434.842607 0.118322 BFGS: 30 13:05:05 -434.865898 0.110379 BFGS: 31 13:05:06 -434.887099 0.101523 BFGS: 32 13:05:06 -434.906109 0.091684 BFGS: 33 13:05:07 -434.922815 0.080759 BFGS: 34 13:05:07 -434.937039 0.068562 BFGS: 35 13:05:08 -434.948594 0.054796 BFGS: 36 13:05:08 -434.957202 0.044964 BFGS: 37 13:05:09 -434.962432 0.033085 BFGS: 38 13:05:09 -434.963922 0.023871 BFGS: 39 13:05:09 -434.965447 0.014556 BFGS: 40 13:05:10 -434.966491 0.006622 BFGS: 41 13:05:10 -434.966700 0.001533 BFGS: 42 13:05:11 -434.966715 0.000575 BFGS: 43 13:05:11 -434.966715 0.000184 BFGS: 44 13:05:11 -434.966715 0.000088 BFGS: 45 13:05:12 -434.966715 0.000018 BFGS: 46 13:05:12 -434.966715 0.000003 BFGS: 47 13:05:12 -434.966715 0.000000 BFGS: 48 13:05:13 -434.966715 0.000000 Minimization converged after 48 steps. Maximum force component: 5.051956432592932e-09 eV/Angstrom Maximum stress component: 2.9763335005159e-11 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', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[9.12882782e-01 9.12882782e-01 9.12882782e-01] [8.71172179e-02 5.87117218e-01 4.12882782e-01] [5.87117218e-01 4.12882782e-01 8.71172179e-02] [4.12882782e-01 8.71172179e-02 5.87117218e-01] [6.62882782e-01 1.62882782e-01 8.37117218e-01] [3.37117218e-01 3.37117218e-01 3.37117218e-01] [1.62882782e-01 8.37117218e-01 6.62882782e-01] [8.37117218e-01 6.62882782e-01 1.62882782e-01] [1.62882782e-01 6.62882782e-01 8.37117218e-01] [6.62882782e-01 8.37117218e-01 1.62882782e-01] [8.37117218e-01 1.62882782e-01 6.62882782e-01] [5.87117218e-01 8.71172179e-02 4.12882782e-01] [8.71172179e-02 4.12882782e-01 5.87117218e-01] [4.12882782e-01 5.87117218e-01 8.71172179e-02] [9.12882782e-01 4.12882782e-01 4.12882782e-01] [8.71172179e-02 8.71172179e-02 9.12882782e-01] [5.87117218e-01 9.12882782e-01 5.87117218e-01] [6.62882782e-01 6.62882782e-01 3.37117218e-01] [3.37117218e-01 8.37117218e-01 8.37117218e-01] [1.62882782e-01 3.37117218e-01 1.62882782e-01] [1.62882782e-01 1.62882782e-01 3.37117218e-01] [6.62882782e-01 3.37117218e-01 6.62882782e-01] [5.87117218e-01 5.87117218e-01 9.12882782e-01] [8.71172179e-02 9.12882782e-01 8.71172179e-02] [4.12882782e-01 9.12882782e-01 4.12882782e-01] [9.12882782e-01 8.71172179e-02 8.71172179e-02] [8.37117218e-01 3.37117218e-01 8.37117218e-01] [3.37117218e-01 6.62882782e-01 6.62882782e-01] [3.37117218e-01 1.62882782e-01 1.62882782e-01] [9.12882782e-01 5.87117218e-01 5.87117218e-01] [4.12882782e-01 4.12882782e-01 9.12882782e-01] [8.37117218e-01 8.37117218e-01 3.37117218e-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] [6.86511276e-01 2.27326149e-16 3.03101532e-16] [3.13488724e-01 5.00000000e-01 5.00000000e-01] [8.13488724e-01 5.00000000e-01 3.03101532e-16] [1.86511276e-01 2.27326149e-16 5.00000000e-01] [1.51550766e-16 6.86511276e-01 3.03101532e-16] [5.00000000e-01 3.13488724e-01 5.00000000e-01] [1.51550766e-16 8.13488724e-01 5.00000000e-01] [5.00000000e-01 1.86511276e-01 3.03101532e-16] [2.27326149e-16 2.27326149e-16 6.86511276e-01] [5.00000000e-01 5.00000000e-01 3.13488724e-01] [5.00000000e-01 2.27326149e-16 8.13488724e-01] [2.27326149e-16 5.00000000e-01 1.86511276e-01] [7.50000000e-01 9.36511276e-01 7.50000000e-01] [2.50000000e-01 5.63488724e-01 2.50000000e-01] [2.50000000e-01 6.34887241e-02 7.50000000e-01] [7.50000000e-01 4.36511276e-01 2.50000000e-01] [4.36511276e-01 2.50000000e-01 7.50000000e-01] [6.34887241e-02 7.50000000e-01 2.50000000e-01] [5.63488724e-01 2.50000000e-01 2.50000000e-01] [9.36511276e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 6.34887241e-02] [2.50000000e-01 7.50000000e-01 4.36511276e-01] [7.50000000e-01 7.50000000e-01 9.36511276e-01] [2.50000000e-01 2.50000000e-01 5.63488724e-01] [4.36511276e-01 7.50000000e-01 2.50000000e-01] [6.34887241e-02 2.50000000e-01 7.50000000e-01] [2.50000000e-01 4.36511276e-01 7.50000000e-01] [7.50000000e-01 6.34887241e-02 2.50000000e-01] [7.50000000e-01 2.50000000e-01 4.36511276e-01] [2.50000000e-01 7.50000000e-01 6.34887241e-02] [1.51550766e-16 1.86511276e-01 5.00000000e-01] [5.00000000e-01 8.13488724e-01 3.03101532e-16] [8.13488724e-01 2.27326149e-16 5.00000000e-01] [1.86511276e-01 5.00000000e-01 3.03101532e-16] [5.00000000e-01 2.27326149e-16 1.86511276e-01] [1.51550766e-16 5.00000000e-01 8.13488724e-01] [6.86511276e-01 5.00000000e-01 5.00000000e-01] [3.13488724e-01 2.27326149e-16 3.03101532e-16] [1.51550766e-16 3.13488724e-01 3.03101532e-16] [5.00000000e-01 6.86511276e-01 5.00000000e-01] [5.63488724e-01 7.50000000e-01 7.50000000e-01] [9.36511276e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 5.63488724e-01] [2.50000000e-01 2.50000000e-01 9.36511276e-01] [2.50000000e-01 9.36511276e-01 2.50000000e-01] [7.50000000e-01 5.63488724e-01 7.50000000e-01] [5.00000000e-01 5.00000000e-01 6.86511276e-01] [1.51550766e-16 2.27326149e-16 3.13488724e-01]] cellpar = Cell([[11.510701643444973, -6.897171170161294e-34, 3.302575103746823e-34], [1.919028202459308e-33, 11.510701643444973, -8.348590902597044e-19], [3.954408527229068e-33, -8.348590902597058e-19, 11.510701643444973]]) forces = [[-1.74533766e-09 -1.74533766e-09 -1.74533766e-09] [ 1.74533766e-09 1.74533766e-09 -1.74533766e-09] [ 1.74533766e-09 -1.74533766e-09 1.74533766e-09] [-1.74533766e-09 1.74533766e-09 1.74533766e-09] [-1.74533766e-09 -1.74533766e-09 1.74533766e-09] [ 1.74533766e-09 1.74533766e-09 1.74533766e-09] [-1.74533766e-09 1.74533766e-09 -1.74533766e-09] [ 1.74533766e-09 -1.74533766e-09 -1.74533766e-09] [-1.74533766e-09 -1.74533766e-09 1.74533766e-09] [-1.74533766e-09 1.74533766e-09 -1.74533766e-09] [ 1.74533766e-09 -1.74533766e-09 -1.74533766e-09] [ 1.74533766e-09 1.74533766e-09 -1.74533766e-09] [ 1.74533766e-09 -1.74533766e-09 1.74533766e-09] [-1.74533766e-09 1.74533766e-09 1.74533766e-09] [-1.74533766e-09 -1.74533766e-09 -1.74533766e-09] [ 1.74533766e-09 1.74533766e-09 -1.74533766e-09] [ 1.74533766e-09 -1.74533766e-09 1.74533766e-09] [-1.74533766e-09 -1.74533766e-09 1.74533766e-09] [ 1.74533766e-09 1.74533766e-09 1.74533766e-09] [-1.74533766e-09 1.74533766e-09 -1.74533766e-09] [-1.74533766e-09 -1.74533766e-09 1.74533766e-09] [-1.74533766e-09 1.74533766e-09 -1.74533766e-09] [ 1.74533766e-09 1.74533766e-09 -1.74533766e-09] [ 1.74533766e-09 -1.74533766e-09 1.74533766e-09] [-1.74533766e-09 -1.74533766e-09 -1.74533766e-09] [-1.74533766e-09 1.74533766e-09 1.74533766e-09] [ 1.74533766e-09 1.74533766e-09 1.74533766e-09] [ 1.74533766e-09 -1.74533766e-09 -1.74533766e-09] [ 1.74533766e-09 -1.74533766e-09 -1.74533766e-09] [-1.74533766e-09 1.74533766e-09 1.74533766e-09] [-1.74533766e-09 -1.74533766e-09 -1.74533766e-09] [ 1.74533766e-09 1.74533766e-09 1.74533766e-09] [ 2.83760704e-31 -3.31054154e-31 2.40110098e-50] [ 1.89173802e-31 -5.91168133e-32 -5.20227957e-31] [-1.89173802e-31 1.45575153e-31 -4.72934506e-32] [-4.90669550e-31 -8.27635386e-32 -1.89173802e-31] [-4.72934506e-32 1.30056989e-31 9.45869012e-32] [ 9.45869012e-32 2.36467253e-31 -2.83760704e-31] [-1.41880352e-31 4.72934506e-32 2.95584066e-32] [ 2.60113978e-31 -2.00997165e-31 1.24145308e-31] [-4.72934506e-32 6.93698856e-32 -7.09401759e-32] [ 1.41880352e-31 -1.89173802e-31 -1.89173802e-31] [ 1.99519245e-31 -1.18233627e-31 -2.83760704e-31] [-1.89173802e-31 4.72934506e-31 9.45869012e-31] [ 3.07407429e-31 -1.89173802e-31 2.36467253e-31] [-2.12820528e-31 2.60113978e-31 -2.00997165e-31] [ 2.06908846e-31 2.18732209e-31 -1.89173802e-31] [ 1.89173802e-31 -3.42877517e-31 -7.09401759e-32] [ 5.05195643e-09 8.57193792e-32 -7.09401759e-32] [-5.05195643e-09 2.48290616e-31 -4.37464418e-31] [-5.05195643e-09 1.18233627e-32 7.09401759e-32] [ 5.05195643e-09 1.61093316e-31 1.28579069e-31] [-1.77350440e-32 5.05195643e-09 -3.66318503e-28] [-3.42877517e-31 -5.05195643e-09 3.66330326e-28] [-8.27635386e-32 -5.05195643e-09 3.66554970e-28] [ 4.43376100e-32 5.05195643e-09 -3.66220960e-28] [ 3.17752871e-31 -3.66318503e-28 5.05195643e-09] [ 5.32051319e-32 3.66660826e-28 -5.05195643e-09] [-7.09401759e-32 3.66283032e-28 -5.05195643e-09] [-3.54700880e-32 -3.66519500e-28 5.05195643e-09] [-8.86752199e-32 5.05195643e-09 -3.65891384e-28] [ 2.36467253e-31 -5.05195643e-09 3.66472206e-28] [-9.01531402e-32 -5.05195643e-09 3.66368752e-28] [ 2.36467253e-31 5.05195643e-09 -3.66176622e-28] [ 5.05195643e-09 -4.72934506e-32 1.53703715e-31] [-5.05195643e-09 -2.27599731e-31 2.36467253e-32] [-5.05195643e-09 1.89173802e-31 3.54700880e-31] [ 5.05195643e-09 6.05947336e-32 3.13319110e-31] [-4.72934506e-31 3.66554970e-28 -5.05195643e-09] [-1.18233627e-31 -3.66416045e-28 5.05195643e-09] [-7.09401759e-32 -3.66463339e-28 5.05195643e-09] [-3.10363270e-31 3.66649557e-28 -5.05195643e-09] [ 5.05195643e-09 -1.18233627e-31 -1.89173802e-31] [-5.05195643e-09 2.00997165e-31 -4.30074817e-31] [-3.54700880e-32 5.05195643e-09 -3.66566793e-28] [-1.30056989e-31 -5.05195643e-09 3.66649557e-28] [-1.18233627e-32 -3.66507676e-28 5.05195643e-09] [ 7.68518572e-32 3.66318503e-28 -5.05195643e-09] [-1.01976503e-31 5.05195643e-09 -3.66438214e-28] [-2.83760704e-31 -5.05195643e-09 3.66283032e-28] [-5.05195643e-09 2.39423094e-31 2.17993249e-31] [ 5.05195643e-09 -7.09401759e-31 -7.09401759e-32] [ 2.71937341e-31 -3.66226872e-28 5.05195643e-09] [ 1.09366105e-31 3.66685027e-28 -5.05195643e-09] [ 5.05195643e-09 -3.54700880e-32 -7.68518573e-32] [-5.05195643e-09 -2.48290616e-31 -5.43874682e-31] [ 1.53703714e-31 -5.05195643e-09 3.66223916e-28] [ 7.09401759e-32 5.05195643e-09 -3.66755967e-28] [-5.05195643e-09 -5.02492913e-32 -8.27635386e-32] [ 5.05195643e-09 -3.54700880e-32 3.13319110e-31] [ 7.09401759e-32 3.66312591e-28 -5.05195643e-09] [-8.27635386e-32 -3.66602263e-28 5.05195643e-09] [-2.39423094e-31 5.05195643e-09 -3.66513588e-28] [-2.24643890e-31 -5.05195643e-09 3.66484030e-28] [-1.18233627e-31 -3.66625910e-28 5.05195643e-09] [-2.30555572e-31 3.66235739e-28 -5.05195643e-09]] stress = [ 2.97633350e-11 2.97633350e-11 2.97633350e-11 -1.66969026e-26 -6.20191209e-35 1.95609705e-50] energy per atom = -4.530903286152474 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0