element(s): ['Al', 'Au'] AFLOW prototype label: AB2_tI6_139_a_e Parameter names: ['a', 'c/a', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.3378', '2.679819', '0.6560557'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Au'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.6560557]] spacegroup = 139 cell = [[3.3378, 0, 0], [0, 3.3378, 0], [0, 0, 8.9447]] ========================================= Step Time Energy fmax BFGS: 0 15:48:53 -89.437655 19.443759 BFGS: 1 15:48:53 -92.264635 19.471894 BFGS: 2 15:48:53 -95.074279 19.366891 BFGS: 3 15:48:54 -97.832674 19.120273 BFGS: 4 15:48:54 -100.508906 18.687638 BFGS: 5 15:48:54 -103.073792 18.066326 BFGS: 6 15:48:54 -105.493837 17.194820 BFGS: 7 15:48:54 -107.731098 16.050690 BFGS: 8 15:48:54 -109.737790 14.622014 BFGS: 9 15:48:54 -111.480989 12.944682 BFGS: 10 15:48:54 -112.925026 10.959272 BFGS: 11 15:48:54 -114.052280 8.648774 BFGS: 12 15:48:54 -114.852181 6.059689 BFGS: 13 15:48:54 -115.332074 3.298055 BFGS: 14 15:48:54 -115.524303 1.341780 BFGS: 15 15:48:54 -115.561858 1.928254 BFGS: 16 15:48:54 -115.626000 2.280489 BFGS: 17 15:48:54 -115.685252 2.309038 BFGS: 18 15:48:54 -115.744109 2.244691 BFGS: 19 15:48:54 -115.802954 2.228934 BFGS: 20 15:48:54 -115.863415 2.271981 BFGS: 21 15:48:54 -115.929810 2.325679 BFGS: 22 15:48:54 -116.005573 2.403755 BFGS: 23 15:48:54 -116.091400 2.434140 BFGS: 24 15:48:54 -116.186740 2.479162 BFGS: 25 15:48:54 -116.292259 2.536871 BFGS: 26 15:48:54 -116.408217 2.605689 BFGS: 27 15:48:54 -116.534541 2.682656 BFGS: 28 15:48:54 -116.671497 2.794601 BFGS: 29 15:48:54 -116.818296 2.864353 BFGS: 30 15:48:54 -116.972846 2.932012 BFGS: 31 15:48:54 -117.133877 3.000339 BFGS: 32 15:48:54 -117.299866 3.094289 BFGS: 33 15:48:54 -117.469690 3.106905 BFGS: 34 15:48:54 -117.639152 3.090307 BFGS: 35 15:48:54 -117.806309 3.030393 BFGS: 36 15:48:54 -117.968921 2.965969 BFGS: 37 15:48:54 -118.121403 2.844895 BFGS: 38 15:48:54 -118.260632 2.655066 BFGS: 39 15:48:54 -118.383684 2.396439 BFGS: 40 15:48:54 -118.487800 2.067008 BFGS: 41 15:48:54 -118.570464 1.663200 BFGS: 42 15:48:54 -118.629477 1.178784 BFGS: 43 15:48:54 -118.662985 0.599320 BFGS: 44 15:48:54 -118.670634 0.193606 BFGS: 45 15:48:54 -118.670982 0.072956 BFGS: 46 15:48:54 -118.671042 0.000355 BFGS: 47 15:48:54 -118.671042 0.000020 BFGS: 48 15:48:54 -118.671042 0.000001 BFGS: 49 15:48:54 -118.671042 0.000000 BFGS: 50 15:48:54 -118.671042 0.000000 Minimization converged after 50 steps. Maximum force component: 1.3843177195250195e-09 eV/Angstrom Maximum stress component: 5.1638753913782874e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Au', 'Au', 'Au', 'Au'] basis = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0. 0. 0.65978543] [0. 0. 0.34021457] [0.5 0.5 0.15978543] [0.5 0.5 0.84021457]] cellpar = Cell([[2.606802039442082, 6.978372446863229e-35, 8.759330515823638e-33], [7.888905303560816e-36, 2.6068020394420874, 1.9326007151067307e-16], [-8.032485884426063e-32, 5.01409106288226e-16, 10.4891738607487]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.14101054e-31 -6.61744111e-26 -1.38431772e-09] [ 2.57050527e-31 6.61744111e-26 1.38431772e-09] [ 5.14101054e-31 -6.61744111e-26 -1.38431772e-09] [-1.06009422e-41 6.61744111e-26 1.38431772e-09]] stress = [ 5.16387539e-11 5.16387539e-11 1.03158427e-11 9.26460516e-27 -8.83583942e-43 -1.28463822e-57] energy per atom = -19.77850703407123 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0