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 13:45:49 -89.437655 19.4438 BFGS: 1 13:45:49 -92.264635 19.4719 BFGS: 2 13:45:49 -95.074279 19.3669 BFGS: 3 13:45:49 -97.832674 19.1203 BFGS: 4 13:45:49 -100.508906 18.6876 BFGS: 5 13:45:49 -103.073792 18.0663 BFGS: 6 13:45:49 -105.493837 17.1948 BFGS: 7 13:45:49 -107.731098 16.0507 BFGS: 8 13:45:49 -109.737790 14.6220 BFGS: 9 13:45:49 -111.480989 12.9447 BFGS: 10 13:45:49 -112.925026 10.9593 BFGS: 11 13:45:49 -114.052280 8.6488 BFGS: 12 13:45:49 -114.852181 6.0597 BFGS: 13 13:45:49 -115.332074 3.2981 BFGS: 14 13:45:49 -115.524303 1.3418 BFGS: 15 13:45:49 -115.561858 1.9283 BFGS: 16 13:45:49 -115.626000 2.2805 BFGS: 17 13:45:49 -115.685252 2.3090 BFGS: 18 13:45:49 -115.744109 2.2447 BFGS: 19 13:45:49 -115.802954 2.2289 BFGS: 20 13:45:49 -115.863415 2.2720 BFGS: 21 13:45:49 -115.929810 2.3257 BFGS: 22 13:45:49 -116.005573 2.4038 BFGS: 23 13:45:49 -116.091400 2.4341 BFGS: 24 13:45:49 -116.186740 2.4792 BFGS: 25 13:45:49 -116.292259 2.5369 BFGS: 26 13:45:49 -116.408217 2.6057 BFGS: 27 13:45:49 -116.534541 2.6827 BFGS: 28 13:45:49 -116.671497 2.7946 BFGS: 29 13:45:49 -116.818296 2.8644 BFGS: 30 13:45:49 -116.972846 2.9320 BFGS: 31 13:45:49 -117.133877 3.0003 BFGS: 32 13:45:49 -117.299866 3.0943 BFGS: 33 13:45:49 -117.469690 3.1069 BFGS: 34 13:45:49 -117.639152 3.0903 BFGS: 35 13:45:49 -117.806309 3.0304 BFGS: 36 13:45:49 -117.968921 2.9660 BFGS: 37 13:45:49 -118.121403 2.8449 BFGS: 38 13:45:49 -118.260632 2.6551 BFGS: 39 13:45:49 -118.383684 2.3964 BFGS: 40 13:45:49 -118.487800 2.0670 BFGS: 41 13:45:49 -118.570464 1.6632 BFGS: 42 13:45:49 -118.629477 1.1788 BFGS: 43 13:45:49 -118.662985 0.5993 BFGS: 44 13:45:49 -118.670634 0.1936 BFGS: 45 13:45:50 -118.670982 0.0730 BFGS: 46 13:45:50 -118.671042 0.0004 BFGS: 47 13:45:50 -118.671042 0.0000 BFGS: 48 13:45:50 -118.671042 0.0000 BFGS: 49 13:45:50 -118.671042 0.0000 BFGS: 50 13:45:50 -118.671042 0.0000 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