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: EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 ==== 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 15:43:02 -169.126720 0.925958 BFGS: 1 15:43:02 -169.236016 0.772868 BFGS: 2 15:43:02 -169.516412 0.685207 BFGS: 3 15:43:03 -169.593470 0.678422 BFGS: 4 15:43:03 -169.635853 0.669845 BFGS: 5 15:43:03 -169.731765 0.649120 BFGS: 6 15:43:03 -169.825004 0.627447 BFGS: 7 15:43:03 -169.912979 0.605430 BFGS: 8 15:43:03 -169.995150 0.583261 BFGS: 9 15:43:03 -170.071744 0.561139 BFGS: 10 15:43:03 -170.143711 0.538767 BFGS: 11 15:43:03 -170.211589 0.516286 BFGS: 12 15:43:03 -170.275917 0.493702 BFGS: 13 15:43:03 -170.337142 0.471031 BFGS: 14 15:43:03 -170.395618 0.448291 BFGS: 15 15:43:03 -170.451621 0.425503 BFGS: 16 15:43:03 -170.505358 0.402684 BFGS: 17 15:43:03 -170.556912 0.379910 BFGS: 18 15:43:04 -170.606514 0.357057 BFGS: 19 15:43:04 -170.654183 0.334198 BFGS: 20 15:43:04 -170.699951 0.317937 BFGS: 21 15:43:04 -170.743823 0.311662 BFGS: 22 15:43:04 -170.785784 0.303286 BFGS: 23 15:43:04 -170.825802 0.292912 BFGS: 24 15:43:04 -170.863827 0.283268 BFGS: 25 15:43:04 -170.899795 0.272810 BFGS: 26 15:43:04 -170.933629 0.260839 BFGS: 27 15:43:04 -170.965235 0.247334 BFGS: 28 15:43:04 -170.994507 0.232240 BFGS: 29 15:43:04 -171.021320 0.215458 BFGS: 30 15:43:04 -171.045528 0.196818 BFGS: 31 15:43:04 -171.066960 0.176039 BFGS: 32 15:43:04 -171.085403 0.152626 BFGS: 33 15:43:04 -171.100498 0.135295 BFGS: 34 15:43:04 -171.112042 0.114084 BFGS: 35 15:43:04 -171.118566 0.080761 BFGS: 36 15:43:04 -171.121813 0.055485 BFGS: 37 15:43:04 -171.126803 0.031510 BFGS: 38 15:43:04 -171.128138 0.026302 BFGS: 39 15:43:04 -171.128546 0.019732 BFGS: 40 15:43:04 -171.128805 0.015294 BFGS: 41 15:43:05 -171.129341 0.020726 BFGS: 42 15:43:05 -171.129876 0.028540 BFGS: 43 15:43:05 -171.130222 0.028417 BFGS: 44 15:43:05 -171.130360 0.023320 BFGS: 45 15:43:05 -171.130462 0.017008 BFGS: 46 15:43:05 -171.130592 0.010834 BFGS: 47 15:43:05 -171.130704 0.007351 BFGS: 48 15:43:05 -171.130756 0.005179 BFGS: 49 15:43:05 -171.130773 0.005070 BFGS: 50 15:43:05 -171.130788 0.003963 BFGS: 51 15:43:05 -171.130810 0.003503 BFGS: 52 15:43:05 -171.130829 0.003077 BFGS: 53 15:43:05 -171.130839 0.003383 BFGS: 54 15:43:05 -171.130843 0.003497 BFGS: 55 15:43:05 -171.130847 0.002988 BFGS: 56 15:43:05 -171.130852 0.001895 BFGS: 57 15:43:05 -171.130856 0.001929 BFGS: 58 15:43:05 -171.130860 0.002230 BFGS: 59 15:43:05 -171.130863 0.002051 BFGS: 60 15:43:06 -171.130865 0.001463 BFGS: 61 15:43:06 -171.130866 0.000780 BFGS: 62 15:43:06 -171.130867 0.000719 BFGS: 63 15:43:06 -171.130867 0.000412 BFGS: 64 15:43:06 -171.130867 0.000172 BFGS: 65 15:43:06 -171.130867 0.000140 BFGS: 66 15:43:06 -171.130867 0.000085 BFGS: 67 15:43:06 -171.130867 0.000081 BFGS: 68 15:43:06 -171.130867 0.000034 BFGS: 69 15:43:06 -171.130867 0.000019 BFGS: 70 15:43:06 -171.130867 0.000016 BFGS: 71 15:43:06 -171.130867 0.000010 BFGS: 72 15:43:06 -171.130867 0.000005 BFGS: 73 15:43:06 -171.130867 0.000002 BFGS: 74 15:43:06 -171.130867 0.000001 BFGS: 75 15:43:06 -171.130867 0.000000 BFGS: 76 15:43:06 -171.130867 0.000000 BFGS: 77 15:43:06 -171.130867 0.000000 BFGS: 78 15:43:06 -171.130867 0.000000 BFGS: 79 15:43:06 -171.130867 0.000000 BFGS: 80 15:43:07 -171.130867 0.000000 BFGS: 81 15:43:07 -171.130867 0.000000 BFGS: 82 15:43:07 -171.130867 0.000000 BFGS: 83 15:43:07 -171.130867 0.000000 BFGS: 84 15:43:07 -171.130867 0.000000 BFGS: 85 15:43:07 -171.130867 0.000000 BFGS: 86 15:43:07 -171.130867 0.000000 BFGS: 87 15:43:07 -171.130867 0.000000 BFGS: 88 15:43:07 -171.130867 0.000000 BFGS: 89 15:43:07 -171.130867 0.000000 BFGS: 90 15:43:07 -171.130867 0.000000 BFGS: 91 15:43:07 -171.130867 0.000000 BFGS: 92 15:43:07 -171.130867 0.000000 BFGS: 93 15:43:07 -171.130867 0.000000 BFGS: 94 15:43:07 -171.130867 0.000000 BFGS: 95 15:43:07 -171.130867 0.000000 BFGS: 96 15:43:07 -171.130867 0.000000 BFGS: 97 15:43:07 -171.130867 0.000000 BFGS: 98 15:43:07 -171.130867 0.000000 BFGS: 99 15:43:08 -171.130867 0.000000 BFGS: 100 15:43:08 -171.130867 0.000000 BFGS: 101 15:43:08 -171.130867 0.000000 BFGS: 102 15:43:08 -171.130867 0.000000 BFGS: 103 15:43:08 -171.130867 0.000000 BFGS: 104 15:43:08 -171.130867 0.000000 BFGS: 105 15:43:08 -171.130867 0.000000 BFGS: 106 15:43:08 -171.130867 0.000000 BFGS: 107 15:43:08 -171.130867 0.000000 BFGS: 108 15:43:08 -171.130867 0.000000 BFGS: 109 15:43:08 -171.130867 0.000000 BFGS: 110 15:43:08 -171.130867 0.000000 BFGS: 111 15:43:08 -171.130867 0.000000 BFGS: 112 15:43:08 -171.130867 0.000000 BFGS: 113 15:43:08 -171.130867 0.000000 BFGS: 114 15:43:08 -171.130867 0.000000 BFGS: 115 15:43:08 -171.130867 0.000000 BFGS: 116 15:43:08 -171.130867 0.000000 BFGS: 117 15:43:08 -171.130867 0.000000 BFGS: 118 15:43:08 -171.130867 0.000000 BFGS: 119 15:43:08 -171.130867 0.000000 BFGS: 120 15:43:08 -171.130867 0.000000 BFGS: 121 15:43:08 -171.130867 0.000000 BFGS: 122 15:43:08 -171.130867 0.000000 BFGS: 123 15:43:08 -171.130867 0.000000 BFGS: 124 15:43:08 -171.130867 0.000000 Minimization converged after 124 steps. Maximum force component: 8.621428175961666e-09 eV/Angstrom Maximum stress component: 7.076928437341652e-12 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 = [[1.13970784e-01 1.13970784e-01 1.13970784e-01] [8.86029216e-01 8.86029216e-01 1.13970784e-01] [8.86029216e-01 1.13970784e-01 8.86029216e-01] [1.13970784e-01 8.86029216e-01 8.86029216e-01] [8.11188319e-01 8.11188319e-01 5.33931483e-01] [1.88811681e-01 1.88811681e-01 5.33931483e-01] [1.88811681e-01 8.11188319e-01 4.66068517e-01] [8.11188319e-01 1.88811681e-01 4.66068517e-01] [5.33931483e-01 8.11188319e-01 8.11188319e-01] [5.33931483e-01 1.88811681e-01 1.88811681e-01] [4.66068517e-01 1.88811681e-01 8.11188319e-01] [4.66068517e-01 8.11188319e-01 1.88811681e-01] [8.11188319e-01 5.33931483e-01 8.11188319e-01] [1.88811681e-01 5.33931483e-01 1.88811681e-01] [8.11188319e-01 4.66068517e-01 1.88811681e-01] [1.88811681e-01 4.66068517e-01 8.11188319e-01] [8.28134817e-01 8.28134817e-01 8.28134817e-01] [1.71865183e-01 1.71865183e-01 8.28134817e-01] [1.71865183e-01 8.28134817e-01 1.71865183e-01] [8.28134817e-01 1.71865183e-01 1.71865183e-01] [3.30982946e-01 3.30982946e-01 3.30982946e-01] [6.69017054e-01 6.69017054e-01 3.30982946e-01] [6.69017054e-01 3.30982946e-01 6.69017054e-01] [3.30982946e-01 6.69017054e-01 6.69017054e-01] [5.99841122e-01 5.99841122e-01 5.99841122e-01] [4.00158878e-01 4.00158878e-01 5.99841122e-01] [4.00158878e-01 5.99841122e-01 4.00158878e-01] [5.99841122e-01 4.00158878e-01 4.00158878e-01] [3.56628397e-01 5.90057290e-36 9.13022654e-36] [6.43371603e-01 0.00000000e+00 0.00000000e+00] [9.86575076e-36 3.56628397e-01 0.00000000e+00] [0.00000000e+00 6.43371603e-01 0.00000000e+00] [5.76970447e-36 4.28980605e-34 3.56628397e-01] [2.65374217e-36 0.00000000e+00 6.43371603e-01] [8.55284142e-01 5.00000000e-01 5.00000000e-01] [1.44715858e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 8.55284142e-01 5.00000000e-01] [5.00000000e-01 1.44715858e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 8.55284142e-01] [5.00000000e-01 5.00000000e-01 1.44715858e-01] [3.17260140e-01 3.17260140e-01 3.25200963e-02] [6.82739860e-01 6.82739860e-01 3.25200963e-02] [6.82739860e-01 3.17260140e-01 9.67479904e-01] [3.17260140e-01 6.82739860e-01 9.67479904e-01] [3.25200963e-02 3.17260140e-01 3.17260140e-01] [3.25200963e-02 6.82739860e-01 6.82739860e-01] [9.67479904e-01 6.82739860e-01 3.17260140e-01] [9.67479904e-01 3.17260140e-01 6.82739860e-01] [3.17260140e-01 3.25200963e-02 3.17260140e-01] [6.82739860e-01 3.25200963e-02 6.82739860e-01] [3.17260140e-01 9.67479904e-01 6.82739860e-01] [6.82739860e-01 9.67479904e-01 3.17260140e-01]] cellpar = Cell([[8.979100318331362, -5.037488953722594e-32, -1.4883064165610109e-33], [5.975751705862007e-32, 8.979100318331362, -1.708743268822633e-17], [1.4834958905309865e-33, -1.7087432688226364e-17, 8.979100318331362]]) forces = [[ 1.76283740e-09 1.76283740e-09 1.76283740e-09] [-1.76283740e-09 -1.76283740e-09 1.76283740e-09] [-1.76283740e-09 1.76283740e-09 -1.76283740e-09] [ 1.76283740e-09 -1.76283740e-09 -1.76283740e-09] [-4.42729074e-09 -4.42729074e-09 -1.58454858e-09] [ 4.42729074e-09 4.42729074e-09 -1.58454858e-09] [ 4.42729074e-09 -4.42729074e-09 1.58454858e-09] [-4.42729074e-09 4.42729074e-09 1.58454858e-09] [-1.58454858e-09 -4.42729074e-09 -4.42729074e-09] [-1.58454858e-09 4.42729074e-09 4.42729074e-09] [ 1.58454858e-09 4.42729074e-09 -4.42729074e-09] [ 1.58454858e-09 -4.42729074e-09 4.42729074e-09] [-4.42729074e-09 -1.58454858e-09 -4.42729074e-09] [ 4.42729074e-09 -1.58454858e-09 4.42729074e-09] [-4.42729074e-09 1.58454858e-09 4.42729074e-09] [ 4.42729074e-09 1.58454858e-09 -4.42729074e-09] [ 2.42471751e-10 2.42471751e-10 2.42471751e-10] [-2.42471751e-10 -2.42471751e-10 2.42471751e-10] [-2.42471751e-10 2.42471751e-10 -2.42471751e-10] [ 2.42471751e-10 -2.42471751e-10 -2.42471751e-10] [ 5.42187690e-09 5.42187690e-09 5.42187690e-09] [-5.42187690e-09 -5.42187690e-09 5.42187690e-09] [-5.42187690e-09 5.42187690e-09 -5.42187690e-09] [ 5.42187690e-09 -5.42187690e-09 -5.42187690e-09] [-8.44682397e-11 -8.44682397e-11 -8.44682397e-11] [ 8.44682397e-11 8.44682397e-11 -8.44682397e-11] [ 8.44682397e-11 -8.44682397e-11 8.44682397e-11] [-8.44682397e-11 8.44682397e-11 8.44682397e-11] [ 6.02658098e-09 1.47567942e-31 -9.98919864e-43] [-6.02658098e-09 1.56790938e-31 9.98919285e-43] [ 4.01079733e-41 6.02658098e-09 -1.14685919e-26] [-4.01079733e-41 -6.02658098e-09 1.14688686e-26] [ 7.37839709e-32 -1.14687211e-26 6.02658098e-09] [ 1.47567942e-31 1.14686934e-26 -6.02658098e-09] [ 8.62142818e-09 2.95135884e-31 -2.95135884e-31] [-8.62142818e-09 1.10675956e-31 -2.95135884e-31] [-2.95135883e-31 8.62142818e-09 -1.64064055e-26] [-1.47567942e-31 -8.62142818e-09 1.64067744e-26] [ 2.95135884e-31 -1.64070696e-26 8.62142818e-09] [ 7.37839709e-32 1.64066269e-26 -8.62142818e-09] [-1.85839203e-09 -1.85839203e-09 -4.98376557e-09] [ 1.85839203e-09 1.85839203e-09 -4.98376557e-09] [ 1.85839203e-09 -1.85839203e-09 4.98376557e-09] [-1.85839203e-09 1.85839203e-09 4.98376557e-09] [-4.98376557e-09 -1.85839203e-09 -1.85839203e-09] [-4.98376557e-09 1.85839203e-09 1.85839203e-09] [ 4.98376557e-09 1.85839203e-09 -1.85839203e-09] [ 4.98376557e-09 -1.85839203e-09 1.85839203e-09] [-1.85839203e-09 -4.98376557e-09 -1.85839203e-09] [ 1.85839203e-09 -4.98376557e-09 1.85839203e-09] [-1.85839203e-09 4.98376557e-09 1.85839203e-09] [ 1.85839203e-09 4.98376557e-09 -1.85839203e-09]] stress = [ 7.07692844e-12 7.07692844e-12 7.07692844e-12 -1.61945945e-31 8.15367769e-34 -1.68525826e-51] energy per atom = -3.290978220188365 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0