element(s): ['Al', 'Cu'] AFLOW prototype label: A4B9_cP52_215_ei_3efgi Parameter names: ['a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'z7', 'x8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7121', '0.12027485', '0.8306729', '0.32467611', '0.60540785', '0.35587781', '0.85443377', '0.80973715', '0.53486432', '0.3160954', '0.030944113'] model name: EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu'] representative atom coordinates = [[0.12027485 0.12027485 0.12027485] [0.80973715 0.80973715 0.53486432] [0.8306729 0.8306729 0.8306729 ] [0.32467611 0.32467611 0.32467611] [0.60540785 0.60540785 0.60540785] [0.35587781 0. 0. ] [0.85443377 0.5 0.5 ] [0.3160954 0.3160954 0.03094411]] spacegroup = 215 cell = [[8.7121, 0, 0], [0, 8.7121, 0], [0, 0, 8.7121]] ========================================= Step Time Energy fmax BFGS: 0 15:38:24 -187.580999 0.340059 BFGS: 1 15:38:25 -187.609276 0.335548 BFGS: 2 15:38:25 -187.706391 0.310309 BFGS: 3 15:38:25 -187.705760 0.306636 BFGS: 4 15:38:25 -187.750597 0.277626 BFGS: 5 15:38:25 -187.784520 0.249163 BFGS: 6 15:38:25 -187.809103 0.221142 BFGS: 7 15:38:25 -187.828597 0.193210 BFGS: 8 15:38:25 -187.844532 0.193194 BFGS: 9 15:38:25 -187.858869 0.182026 BFGS: 10 15:38:25 -187.876678 0.157412 BFGS: 11 15:38:25 -187.895439 0.126536 BFGS: 12 15:38:25 -187.914223 0.151437 BFGS: 13 15:38:25 -187.930477 0.165529 BFGS: 14 15:38:26 -187.936545 0.150845 BFGS: 15 15:38:26 -187.941389 0.113872 BFGS: 16 15:38:26 -187.944484 0.071266 BFGS: 17 15:38:26 -187.946732 0.042878 BFGS: 18 15:38:26 -187.948290 0.044542 BFGS: 19 15:38:26 -187.941538 0.046317 BFGS: 20 15:38:26 -187.942515 0.042900 BFGS: 21 15:38:26 -187.943672 0.032459 BFGS: 22 15:38:26 -187.945114 0.028596 BFGS: 23 15:38:26 -187.945953 0.020058 BFGS: 24 15:38:26 -187.946299 0.018349 BFGS: 25 15:38:26 -187.946485 0.013744 BFGS: 26 15:38:26 -187.946669 0.009239 BFGS: 27 15:38:26 -187.946783 0.004789 BFGS: 28 15:38:26 -187.946816 0.003622 BFGS: 29 15:38:26 -187.946820 0.002389 BFGS: 30 15:38:26 -187.946822 0.001743 BFGS: 31 15:38:26 -187.946825 0.001333 BFGS: 32 15:38:26 -187.946827 0.001388 BFGS: 33 15:38:26 -187.946828 0.001306 BFGS: 34 15:38:26 -187.946829 0.001238 BFGS: 35 15:38:26 -187.946830 0.001362 BFGS: 36 15:38:26 -187.946832 0.001092 BFGS: 37 15:38:26 -187.946833 0.000634 BFGS: 38 15:38:27 -187.946834 0.000446 BFGS: 39 15:38:27 -187.946834 0.000394 BFGS: 40 15:38:27 -187.946834 0.000342 BFGS: 41 15:38:27 -187.946834 0.000247 BFGS: 42 15:38:27 -187.946834 0.000171 BFGS: 43 15:38:27 -187.946834 0.000075 BFGS: 44 15:38:27 -187.946834 0.000021 BFGS: 45 15:38:27 -187.946834 0.000020 BFGS: 46 15:38:27 -187.946834 0.000016 BFGS: 47 15:38:27 -187.946834 0.000011 BFGS: 48 15:38:27 -187.946834 0.000006 BFGS: 49 15:38:27 -187.946834 0.000002 BFGS: 50 15:38:27 -187.946834 0.000002 BFGS: 51 15:38:27 -187.946834 0.000002 BFGS: 52 15:38:27 -187.946834 0.000001 BFGS: 53 15:38:27 -187.946834 0.000000 BFGS: 54 15:38:27 -187.946834 0.000000 BFGS: 55 15:38:27 -187.946834 0.000000 BFGS: 56 15:38:27 -187.946834 0.000000 Minimization converged after 56 steps. Maximum force component: 2.7591417571928005e-09 eV/Angstrom Maximum stress component: 1.0170430186619437e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', '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', 'Cu', 'Cu', 'Cu', 'Cu'] basis = [[1.17677167e-01 1.17677167e-01 1.17677167e-01] [8.82322833e-01 8.82322833e-01 1.17677167e-01] [8.82322833e-01 1.17677167e-01 8.82322833e-01] [1.17677167e-01 8.82322833e-01 8.82322833e-01] [8.10773738e-01 8.10773738e-01 5.33820244e-01] [1.89226262e-01 1.89226262e-01 5.33820244e-01] [1.89226262e-01 8.10773738e-01 4.66179756e-01] [8.10773738e-01 1.89226262e-01 4.66179756e-01] [5.33820244e-01 8.10773738e-01 8.10773738e-01] [5.33820244e-01 1.89226262e-01 1.89226262e-01] [4.66179756e-01 1.89226262e-01 8.10773738e-01] [4.66179756e-01 8.10773738e-01 1.89226262e-01] [8.10773738e-01 5.33820244e-01 8.10773738e-01] [1.89226262e-01 5.33820244e-01 1.89226262e-01] [8.10773738e-01 4.66179756e-01 1.89226262e-01] [1.89226262e-01 4.66179756e-01 8.10773738e-01] [8.28881348e-01 8.28881348e-01 8.28881348e-01] [1.71118652e-01 1.71118652e-01 8.28881348e-01] [1.71118652e-01 8.28881348e-01 1.71118652e-01] [8.28881348e-01 1.71118652e-01 1.71118652e-01] [3.26631399e-01 3.26631399e-01 3.26631399e-01] [6.73368601e-01 6.73368601e-01 3.26631399e-01] [6.73368601e-01 3.26631399e-01 6.73368601e-01] [3.26631399e-01 6.73368601e-01 6.73368601e-01] [6.03996505e-01 6.03996505e-01 6.03996505e-01] [3.96003495e-01 3.96003495e-01 6.03996505e-01] [3.96003495e-01 6.03996505e-01 3.96003495e-01] [6.03996505e-01 3.96003495e-01 3.96003495e-01] [3.57379538e-01 2.87717166e-36 2.42686110e-36] [6.42620462e-01 0.00000000e+00 5.10985104e-36] [2.73297786e-36 3.57379538e-01 1.74878013e-34] [5.06715831e-36 6.42620462e-01 6.12073045e-34] [2.91970052e-36 2.62317019e-34 3.57379538e-01] [0.00000000e+00 0.00000000e+00 6.42620462e-01] [8.54707037e-01 5.00000000e-01 5.00000000e-01] [1.45292963e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 8.54707037e-01 5.00000000e-01] [5.00000000e-01 1.45292963e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 8.54707037e-01] [5.00000000e-01 5.00000000e-01 1.45292963e-01] [3.17869274e-01 3.17869274e-01 3.02640003e-02] [6.82130726e-01 6.82130726e-01 3.02640003e-02] [6.82130726e-01 3.17869274e-01 9.69736000e-01] [3.17869274e-01 6.82130726e-01 9.69736000e-01] [3.02640003e-02 3.17869274e-01 3.17869274e-01] [3.02640003e-02 6.82130726e-01 6.82130726e-01] [9.69736000e-01 6.82130726e-01 3.17869274e-01] [9.69736000e-01 3.17869274e-01 6.82130726e-01] [3.17869274e-01 3.02640003e-02 3.17869274e-01] [6.82130726e-01 3.02640003e-02 6.82130726e-01] [3.17869274e-01 9.69736000e-01 6.82130726e-01] [6.82130726e-01 9.69736000e-01 3.17869274e-01]] cellpar = Cell([[8.810392627488143, -4.105276229184991e-32, 2.692532623497307e-32], [1.0214407279650155e-31, 8.810392627488143, 8.932596919586117e-18], [4.665498194212675e-32, 8.932596919586154e-18, 8.810392627488143]]) forces = [[-1.20319349e-09 -1.20319349e-09 -1.20319349e-09] [ 1.20319349e-09 1.20319349e-09 -1.20319349e-09] [ 1.20319349e-09 -1.20319349e-09 1.20319349e-09] [-1.20319349e-09 1.20319349e-09 1.20319349e-09] [ 1.61771773e-10 1.61771773e-10 1.00214545e-09] [-1.61771773e-10 -1.61771773e-10 1.00214545e-09] [-1.61771773e-10 1.61771773e-10 -1.00214545e-09] [ 1.61771773e-10 -1.61771773e-10 -1.00214545e-09] [ 1.00214545e-09 1.61771773e-10 1.61771773e-10] [ 1.00214545e-09 -1.61771773e-10 -1.61771773e-10] [-1.00214545e-09 -1.61771773e-10 1.61771773e-10] [-1.00214545e-09 1.61771773e-10 -1.61771773e-10] [ 1.61771773e-10 1.00214545e-09 1.61771773e-10] [-1.61771773e-10 1.00214545e-09 -1.61771773e-10] [ 1.61771773e-10 -1.00214545e-09 -1.61771773e-10] [-1.61771773e-10 -1.00214545e-09 1.61771773e-10] [-1.10559639e-09 -1.10559639e-09 -1.10559639e-09] [ 1.10559639e-09 1.10559639e-09 -1.10559639e-09] [ 1.10559639e-09 -1.10559639e-09 1.10559639e-09] [-1.10559639e-09 1.10559639e-09 1.10559639e-09] [-1.25676948e-09 -1.25676948e-09 -1.25676948e-09] [ 1.25676948e-09 1.25676948e-09 -1.25676948e-09] [ 1.25676948e-09 -1.25676948e-09 1.25676948e-09] [-1.25676948e-09 1.25676948e-09 1.25676948e-09] [-2.75914176e-09 -2.75914176e-09 -2.75914176e-09] [ 2.75914176e-09 2.75914176e-09 -2.75914176e-09] [ 2.75914176e-09 -2.75914176e-09 2.75914176e-09] [-2.75914176e-09 2.75914176e-09 2.75914176e-09] [-6.51163306e-10 1.44795298e-31 1.08596473e-31] [ 6.51163306e-10 7.23976490e-32 -3.61988245e-32] [-7.23976490e-32 -6.51163306e-10 -6.60122850e-28] [ 7.54931987e-42 6.51163306e-10 6.60231446e-28] [ 1.44795298e-31 -6.60267645e-28 -6.51163306e-10] [ 7.23976490e-32 6.60195248e-28 6.51163306e-10] [-1.15574318e-09 5.38528216e-42 -3.53205170e-42] [ 1.15574318e-09 -9.95467674e-32 7.23976490e-32] [ 6.61759760e-32 -1.15574318e-09 -1.17178972e-27] [-7.23976490e-32 1.15574318e-09 1.17170149e-27] [-6.12017871e-42 -1.17170149e-27 -1.15574318e-09] [-4.52485306e-32 1.17166529e-27 1.15574318e-09] [-7.06002135e-10 -7.06002135e-10 -2.53828501e-09] [ 7.06002135e-10 7.06002135e-10 -2.53828501e-09] [ 7.06002135e-10 -7.06002135e-10 2.53828501e-09] [-7.06002135e-10 7.06002135e-10 2.53828501e-09] [-2.53828501e-09 -7.06002135e-10 -7.06002135e-10] [-2.53828501e-09 7.06002135e-10 7.06002135e-10] [ 2.53828501e-09 7.06002135e-10 -7.06002135e-10] [ 2.53828501e-09 -7.06002135e-10 7.06002135e-10] [-7.06002135e-10 -2.53828501e-09 -7.06002135e-10] [ 7.06002135e-10 -2.53828501e-09 7.06002135e-10] [-7.06002135e-10 2.53828501e-09 7.06002135e-10] [ 7.06002135e-10 2.53828501e-09 -7.06002135e-10]] stress = [-1.01704302e-10 -1.01704302e-10 -1.01704302e-10 -1.36795564e-26 3.11183744e-58 -1.79202501e-58] energy per atom = -3.6143621944255253 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0