element(s): ['Al', 'Au'] AFLOW prototype label: AB_mP8_11_2e_2e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.4739', '0.51401783', '0.99687978', '92.9612', '0.81795767', '0.42036014', '0.31911071', '0.042039596', '0.97253683', '0.80659101', '0.50507911', '0.68852277'] model name: EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Au', 'Au'] representative atom coordinates = [[0.18204233 0.25 0.57963986] [0.68088929 0.25 0.9579604 ] [0.02746317 0.25 0.19340899] [0.49492089 0.25 0.31147723]] spacegroup = 11 cell = [[6.4739, 0, 0], [0, 3.3277, 0], [-0.33339610654779, 0, 6.4450826779909]] ========================================= Step Time Energy fmax BFGS: 0 14:35:06 -26.748606 0.897197 BFGS: 1 14:35:06 -26.800164 0.799762 BFGS: 2 14:35:06 -26.961230 0.552021 BFGS: 3 14:35:06 -27.064559 0.517780 BFGS: 4 14:35:06 -27.121320 0.504302 BFGS: 5 14:35:06 -27.154782 0.584424 BFGS: 6 14:35:06 -27.213453 0.608575 BFGS: 7 14:35:06 -27.269391 0.492940 BFGS: 8 14:35:06 -27.312721 0.440902 BFGS: 9 14:35:06 -27.335627 0.529171 BFGS: 10 14:35:06 -27.352840 0.583424 BFGS: 11 14:35:06 -27.385832 0.644159 BFGS: 12 14:35:06 -27.420111 0.667505 BFGS: 13 14:35:06 -27.456010 0.664868 BFGS: 14 14:35:06 -27.493586 0.650144 BFGS: 15 14:35:06 -27.532873 0.633550 BFGS: 16 14:35:06 -27.573779 0.655597 BFGS: 17 14:35:06 -27.615844 0.677484 BFGS: 18 14:35:06 -27.658463 0.692844 BFGS: 19 14:35:06 -27.700860 0.704181 BFGS: 20 14:35:06 -27.742140 0.713876 BFGS: 21 14:35:06 -27.782986 0.719372 BFGS: 22 14:35:06 -27.825520 0.715596 BFGS: 23 14:35:06 -27.870304 0.699037 BFGS: 24 14:35:06 -27.916870 0.665815 BFGS: 25 14:35:06 -27.964527 0.610284 BFGS: 26 14:35:06 -28.012022 0.554868 BFGS: 27 14:35:06 -28.056145 0.491072 BFGS: 28 14:35:06 -28.090800 0.397966 BFGS: 29 14:35:06 -28.115175 0.363638 BFGS: 30 14:35:06 -28.132815 0.406963 BFGS: 31 14:35:06 -28.169779 0.401059 BFGS: 32 14:35:06 -28.189232 0.281793 BFGS: 33 14:35:06 -28.199267 0.209555 BFGS: 34 14:35:06 -28.206912 0.217376 BFGS: 35 14:35:06 -28.212939 0.179055 BFGS: 36 14:35:06 -28.217360 0.159817 BFGS: 37 14:35:06 -28.221627 0.118068 BFGS: 38 14:35:06 -28.224101 0.061079 BFGS: 39 14:35:06 -28.224732 0.040297 BFGS: 40 14:35:06 -28.224921 0.033824 BFGS: 41 14:35:06 -28.225092 0.022278 BFGS: 42 14:35:06 -28.225239 0.015696 BFGS: 43 14:35:06 -28.225319 0.011222 BFGS: 44 14:35:06 -28.225340 0.008847 BFGS: 45 14:35:06 -28.225349 0.009464 BFGS: 46 14:35:06 -28.225362 0.009630 BFGS: 47 14:35:06 -28.225383 0.008467 BFGS: 48 14:35:06 -28.225405 0.006709 BFGS: 49 14:35:06 -28.225415 0.005062 BFGS: 50 14:35:06 -28.225418 0.004989 BFGS: 51 14:35:06 -28.225420 0.005285 BFGS: 52 14:35:06 -28.225424 0.005371 BFGS: 53 14:35:06 -28.225429 0.004856 BFGS: 54 14:35:06 -28.225434 0.005219 BFGS: 55 14:35:06 -28.225437 0.006037 BFGS: 56 14:35:06 -28.225440 0.005797 BFGS: 57 14:35:06 -28.225444 0.004631 BFGS: 58 14:35:06 -28.225449 0.003182 BFGS: 59 14:35:06 -28.225453 0.003002 BFGS: 60 14:35:06 -28.225454 0.002197 BFGS: 61 14:35:06 -28.225455 0.001803 BFGS: 62 14:35:06 -28.225455 0.001569 BFGS: 63 14:35:06 -28.225456 0.001284 BFGS: 64 14:35:06 -28.225457 0.000973 BFGS: 65 14:35:06 -28.225457 0.000625 BFGS: 66 14:35:06 -28.225457 0.000505 BFGS: 67 14:35:06 -28.225457 0.000477 BFGS: 68 14:35:06 -28.225457 0.000514 BFGS: 69 14:35:06 -28.225458 0.000525 BFGS: 70 14:35:06 -28.225458 0.000464 BFGS: 71 14:35:06 -28.225458 0.000343 BFGS: 72 14:35:06 -28.225458 0.000328 BFGS: 73 14:35:06 -28.225458 0.000353 BFGS: 74 14:35:06 -28.225458 0.000372 BFGS: 75 14:35:06 -28.225458 0.000369 BFGS: 76 14:35:06 -28.225458 0.000320 BFGS: 77 14:35:06 -28.225458 0.000250 BFGS: 78 14:35:06 -28.225458 0.000099 BFGS: 79 14:35:06 -28.225458 0.000014 BFGS: 80 14:35:06 -28.225458 0.000001 BFGS: 81 14:35:06 -28.225458 0.000000 BFGS: 82 14:35:06 -28.225458 0.000000 Minimization converged after 82 steps. Maximum force component: 2.4023471101972295e-09 eV/Angstrom Maximum stress component: 1.533067246083065e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Au', 'Au', 'Au', 'Au'] basis = [[0.17894724 0.25 0.59276043] [0.82105276 0.75 0.40723957] [0.67755216 0.25 0.03762498] [0.32244784 0.75 0.96237502] [0.06648152 0.25 0.17773194] [0.93351848 0.75 0.82226806] [0.45077717 0.25 0.32513483] [0.54922283 0.75 0.67486517]] cellpar = Cell([[7.133120108219874, -3.2992435609477387e-17, -0.3861555400041011], [-1.7983272347343268e-17, 2.7992329643311415, 6.252099857790744e-17], [-0.7539576421087959, 1.2015667396198945e-16, 6.916740003624453]]) forces = [[ 1.46532008e-10 -2.66885001e-26 -1.54087880e-09] [-1.46532008e-10 2.66885001e-26 1.54087880e-09] [-1.77379103e-09 2.70033688e-26 1.20395479e-09] [ 1.77379103e-09 -2.70034291e-26 -1.20395479e-09] [ 2.50830483e-10 3.98329018e-26 2.40234711e-09] [-2.50830483e-10 -3.98328415e-26 -2.40234711e-09] [-1.26010005e-10 -1.07525552e-26 -6.61230206e-10] [ 1.26010005e-10 1.07525552e-26 6.61230206e-10]] stress = [-8.12559537e-11 -1.53306725e-10 -8.47565316e-11 1.49906843e-29 -7.82767756e-12 -3.65472075e-28] energy per atom = -3.5281822490152144 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0