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 15:43:17 -187.580999 0.340059 BFGS: 1 15:43:17 -187.609276 0.335548 BFGS: 2 15:43:17 -187.706391 0.310309 BFGS: 3 15:43:17 -187.705760 0.306636 BFGS: 4 15:43:17 -187.750597 0.277626 BFGS: 5 15:43:18 -187.784520 0.249163 BFGS: 6 15:43:18 -187.809103 0.221142 BFGS: 7 15:43:18 -187.828597 0.193210 BFGS: 8 15:43:18 -187.844532 0.193194 BFGS: 9 15:43:18 -187.858869 0.182026 BFGS: 10 15:43:18 -187.876678 0.157412 BFGS: 11 15:43:18 -187.895439 0.126536 BFGS: 12 15:43:18 -187.914223 0.151437 BFGS: 13 15:43:18 -187.930477 0.165529 BFGS: 14 15:43:18 -187.936545 0.150845 BFGS: 15 15:43:18 -187.941389 0.113872 BFGS: 16 15:43:18 -187.944484 0.071266 BFGS: 17 15:43:18 -187.946732 0.042878 BFGS: 18 15:43:18 -187.948290 0.044542 BFGS: 19 15:43:18 -187.941538 0.046317 BFGS: 20 15:43:18 -187.942515 0.042900 BFGS: 21 15:43:18 -187.943672 0.032459 BFGS: 22 15:43:18 -187.945114 0.028596 BFGS: 23 15:43:18 -187.945953 0.020058 BFGS: 24 15:43:18 -187.946299 0.018349 BFGS: 25 15:43:18 -187.946485 0.013744 BFGS: 26 15:43:18 -187.946669 0.009239 BFGS: 27 15:43:18 -187.946783 0.004789 BFGS: 28 15:43:18 -187.946816 0.003622 BFGS: 29 15:43:18 -187.946820 0.002389 BFGS: 30 15:43:18 -187.946822 0.001743 BFGS: 31 15:43:18 -187.946825 0.001333 BFGS: 32 15:43:18 -187.946827 0.001388 BFGS: 33 15:43:18 -187.946828 0.001306 BFGS: 34 15:43:19 -187.946829 0.001238 BFGS: 35 15:43:19 -187.946830 0.001362 BFGS: 36 15:43:19 -187.946832 0.001092 BFGS: 37 15:43:19 -187.946833 0.000634 BFGS: 38 15:43:19 -187.946834 0.000446 BFGS: 39 15:43:19 -187.946834 0.000394 BFGS: 40 15:43:19 -187.946834 0.000342 BFGS: 41 15:43:19 -187.946834 0.000247 BFGS: 42 15:43:19 -187.946834 0.000171 BFGS: 43 15:43:19 -187.946834 0.000075 BFGS: 44 15:43:19 -187.946834 0.000021 BFGS: 45 15:43:19 -187.946834 0.000020 BFGS: 46 15:43:19 -187.946834 0.000016 BFGS: 47 15:43:19 -187.946834 0.000011 BFGS: 48 15:43:19 -187.946834 0.000006 BFGS: 49 15:43:19 -187.946834 0.000002 BFGS: 50 15:43:19 -187.946834 0.000002 BFGS: 51 15:43:19 -187.946834 0.000002 BFGS: 52 15:43:19 -187.946834 0.000001 BFGS: 53 15:43:19 -187.946834 0.000000 BFGS: 54 15:43:19 -187.946834 0.000000 BFGS: 55 15:43:19 -187.946834 0.000000 BFGS: 56 15:43:19 -187.946834 0.000000 Minimization converged after 56 steps. Maximum force component: 2.7591429092451344e-09 eV/Angstrom Maximum stress component: 1.0170339850049601e-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 0.00000000e+00 0.00000000e+00] [6.42620462e-01 3.52819665e-36 3.91878543e-36] [0.00000000e+00 3.57379538e-01 0.00000000e+00] [5.15978684e-36 6.42620462e-01 0.00000000e+00] [0.00000000e+00 0.00000000e+00 3.57379538e-01] [1.83331108e-36 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([[8.810392627488147, 1.5841447682324274e-32, -5.1751545505453035e-33], [-3.349243591896203e-32, 8.810392627488147, 3.9850004035993505e-18], [5.70799508523883e-33, 3.985000403599307e-18, 8.810392627488147]]) forces = [[-1.20319800e-09 -1.20319800e-09 -1.20319800e-09] [ 1.20319800e-09 1.20319800e-09 -1.20319800e-09] [ 1.20319800e-09 -1.20319800e-09 1.20319800e-09] [-1.20319800e-09 1.20319800e-09 1.20319800e-09] [ 1.61774382e-10 1.61774382e-10 1.00214979e-09] [-1.61774382e-10 -1.61774382e-10 1.00214979e-09] [-1.61774382e-10 1.61774382e-10 -1.00214979e-09] [ 1.61774382e-10 -1.61774382e-10 -1.00214979e-09] [ 1.00214979e-09 1.61774382e-10 1.61774382e-10] [ 1.00214979e-09 -1.61774382e-10 -1.61774382e-10] [-1.00214979e-09 -1.61774382e-10 1.61774382e-10] [-1.00214979e-09 1.61774382e-10 -1.61774382e-10] [ 1.61774382e-10 1.00214979e-09 1.61774382e-10] [-1.61774382e-10 1.00214979e-09 -1.61774382e-10] [ 1.61774382e-10 -1.00214979e-09 -1.61774382e-10] [-1.61774382e-10 -1.00214979e-09 1.61774382e-10] [-1.10559113e-09 -1.10559113e-09 -1.10559113e-09] [ 1.10559113e-09 1.10559113e-09 -1.10559113e-09] [ 1.10559113e-09 -1.10559113e-09 1.10559113e-09] [-1.10559113e-09 1.10559113e-09 1.10559113e-09] [-1.25677087e-09 -1.25677087e-09 -1.25677087e-09] [ 1.25677087e-09 1.25677087e-09 -1.25677087e-09] [ 1.25677087e-09 -1.25677087e-09 1.25677087e-09] [-1.25677087e-09 1.25677087e-09 1.25677087e-09] [-2.75914291e-09 -2.75914291e-09 -2.75914291e-09] [ 2.75914291e-09 2.75914291e-09 -2.75914291e-09] [ 2.75914291e-09 -2.75914291e-09 2.75914291e-09] [-2.75914291e-09 2.75914291e-09 2.75914291e-09] [-6.51164047e-10 1.44795298e-31 3.82488647e-43] [ 6.51164047e-10 2.89590596e-31 -1.44795298e-31] [-1.44795298e-31 -6.51164047e-10 -2.94381124e-28] [ 1.44795298e-31 6.51164047e-10 2.94815510e-28] [ 2.89590596e-31 -2.94670715e-28 -6.51164047e-10] [ 3.61988245e-31 2.94743112e-28 6.51164047e-10] [-1.15573788e-09 -5.42982367e-32 1.80994122e-32] [ 1.15573788e-09 -3.61988245e-32 -6.78871255e-43] [ 7.23976490e-32 -1.15573788e-09 -5.22784290e-28] [-4.39350192e-42 1.15573788e-09 5.22702842e-28] [-7.23976490e-32 -5.22693793e-28 -1.15573788e-09] [-3.61988245e-32 5.22748091e-28 1.15573788e-09] [-7.06006948e-10 -7.06006948e-10 -2.53829355e-09] [ 7.06006948e-10 7.06006948e-10 -2.53829355e-09] [ 7.06006948e-10 -7.06006948e-10 2.53829355e-09] [-7.06006948e-10 7.06006948e-10 2.53829355e-09] [-2.53829355e-09 -7.06006948e-10 -7.06006948e-10] [-2.53829355e-09 7.06006948e-10 7.06006948e-10] [ 2.53829355e-09 7.06006948e-10 -7.06006948e-10] [ 2.53829355e-09 -7.06006948e-10 7.06006948e-10] [-7.06006948e-10 -2.53829355e-09 -7.06006948e-10] [ 7.06006948e-10 -2.53829355e-09 7.06006948e-10] [-7.06006948e-10 2.53829355e-09 7.06006948e-10] [ 7.06006948e-10 2.53829355e-09 -7.06006948e-10]] stress = [-1.01703399e-10 -1.01703399e-10 -1.01703399e-10 -2.81717631e-28 1.05861654e-34 -2.29472319e-52] energy per atom = -3.6143621944255275 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0