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: Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000 ==== 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 10:52:59 -31.115818 0.491224 BFGS: 1 10:52:59 -31.123509 0.467610 BFGS: 2 10:52:59 -31.163873 0.324214 BFGS: 3 10:52:59 -31.182522 0.185088 BFGS: 4 10:52:59 -31.187722 0.209963 BFGS: 5 10:52:59 -31.194222 0.181592 BFGS: 6 10:52:59 -31.201824 0.210440 BFGS: 7 10:52:59 -31.205332 0.208906 BFGS: 8 10:52:59 -31.207595 0.183917 BFGS: 9 10:52:59 -31.209632 0.162223 BFGS: 10 10:52:59 -31.214525 0.141245 BFGS: 11 10:52:59 -31.218683 0.113285 BFGS: 12 10:52:59 -31.221687 0.081726 BFGS: 13 10:52:59 -31.222604 0.066557 BFGS: 14 10:52:59 -31.223348 0.064759 BFGS: 15 10:53:00 -31.224699 0.062031 BFGS: 16 10:53:00 -31.225763 0.066384 BFGS: 17 10:53:00 -31.227282 0.076343 BFGS: 18 10:53:00 -31.227910 0.093755 BFGS: 19 10:53:00 -31.228647 0.092225 BFGS: 20 10:53:00 -31.230615 0.070478 BFGS: 21 10:53:00 -31.231840 0.076766 BFGS: 22 10:53:00 -31.232875 0.075703 BFGS: 23 10:53:00 -31.233489 0.072432 BFGS: 24 10:53:00 -31.234490 0.098495 BFGS: 25 10:53:00 -31.235662 0.102424 BFGS: 26 10:53:00 -31.240284 0.117535 BFGS: 27 10:53:00 -31.242064 0.126388 BFGS: 28 10:53:00 -31.243346 0.119369 BFGS: 29 10:53:00 -31.246979 0.106770 BFGS: 30 10:53:00 -31.251022 0.116966 BFGS: 31 10:53:00 -31.253874 0.135292 BFGS: 32 10:53:00 -31.256938 0.141766 BFGS: 33 10:53:00 -31.260238 0.145252 BFGS: 34 10:53:00 -31.265824 0.143299 BFGS: 35 10:53:00 -31.271724 0.133857 BFGS: 36 10:53:00 -31.277584 0.104698 BFGS: 37 10:53:00 -31.280939 0.080331 BFGS: 38 10:53:00 -31.282013 0.071676 BFGS: 39 10:53:00 -31.282917 0.053706 BFGS: 40 10:53:00 -31.283319 0.047734 BFGS: 41 10:53:00 -31.283958 0.048521 BFGS: 42 10:53:00 -31.284546 0.044408 BFGS: 43 10:53:00 -31.285277 0.026845 BFGS: 44 10:53:00 -31.285421 0.017603 BFGS: 45 10:53:00 -31.285461 0.012691 BFGS: 46 10:53:00 -31.285468 0.012763 BFGS: 47 10:53:00 -31.285586 0.014842 BFGS: 48 10:53:00 -31.285717 0.020617 BFGS: 49 10:53:00 -31.286013 0.033416 BFGS: 50 10:53:00 -31.286413 0.054617 BFGS: 51 10:53:00 -31.287237 0.087013 BFGS: 52 10:53:00 -31.288691 0.108831 BFGS: 53 10:53:00 -31.291162 0.128577 BFGS: 54 10:53:00 -31.294529 0.142572 BFGS: 55 10:53:00 -31.298439 0.151993 BFGS: 56 10:53:00 -31.302589 0.157507 BFGS: 57 10:53:00 -31.306710 0.158828 BFGS: 58 10:53:00 -31.310592 0.152011 BFGS: 59 10:53:00 -31.313797 0.139561 BFGS: 60 10:53:00 -31.316326 0.124699 BFGS: 61 10:53:00 -31.318238 0.110510 BFGS: 62 10:53:00 -31.319557 0.096192 BFGS: 63 10:53:01 -31.320385 0.083694 BFGS: 64 10:53:01 -31.321109 0.081209 BFGS: 65 10:53:01 -31.323034 0.098363 BFGS: 66 10:53:01 -31.325324 0.074024 BFGS: 67 10:53:01 -31.328030 0.081576 BFGS: 68 10:53:01 -31.329687 0.096354 BFGS: 69 10:53:01 -31.330882 0.095838 BFGS: 70 10:53:01 -31.331770 0.095762 BFGS: 71 10:53:01 -31.332689 0.077834 BFGS: 72 10:53:01 -31.334068 0.035290 BFGS: 73 10:53:01 -31.334666 0.010412 BFGS: 74 10:53:01 -31.334775 0.003047 BFGS: 75 10:53:01 -31.334780 0.000921 BFGS: 76 10:53:01 -31.334781 0.000212 BFGS: 77 10:53:01 -31.334781 0.000070 BFGS: 78 10:53:01 -31.334781 0.000016 BFGS: 79 10:53:01 -31.334781 0.000006 BFGS: 80 10:53:01 -31.334781 0.000001 BFGS: 81 10:53:01 -31.334781 0.000000 BFGS: 82 10:53:01 -31.334781 0.000000 BFGS: 83 10:53:01 -31.334781 0.000000 BFGS: 84 10:53:01 -31.334781 0.000000 BFGS: 85 10:53:01 -31.334781 0.000000 Minimization converged after 85 steps. Maximum force component: 4.6597564127953584e-09 eV/Angstrom Maximum stress component: 1.3602647705268804e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Au', 'Au', 'Au', 'Au'] basis = [[0.19014393 0.25 0.54296905] [0.80985607 0.75 0.45703095] [0.69014393 0.25 0.95703095] [0.30985607 0.75 0.04296905] [0.0071783 0.25 0.20427329] [0.9928217 0.75 0.79572671] [0.5071783 0.25 0.29572671] [0.4928217 0.75 0.70427329]] cellpar = Cell([[6.103273863117213, -1.4013758920694286e-17, 0.15709059650343674], [-8.102299830325964e-18, 3.0203665616870694, 4.6418627365150926e-17], [-0.18748549333745795, 1.0720099560973789e-16, 7.2841744584578985]]) forces = [[-3.49103064e-09 -2.36096242e-26 -2.24885473e-09] [ 3.49103064e-09 2.36094753e-26 2.24885473e-09] [-2.82635608e-09 2.49091522e-26 1.18472700e-09] [ 2.82635608e-09 -2.49093011e-26 -1.18472700e-09] [-5.12341921e-10 6.96264588e-26 4.65975641e-09] [ 5.12341921e-10 -6.96264588e-26 -4.65975641e-09] [ 3.83791331e-10 -5.26331853e-26 -3.52312013e-09] [-3.83791331e-10 5.26331853e-26 3.52312013e-09]] stress = [ 3.05605191e-11 1.00391654e-10 1.36026477e-10 -1.20610657e-25 7.70530929e-12 -4.73944221e-27] energy per atom = -3.916847608791428 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_mP8_11_2e_2e, while relaxed is AB_oP8_62_c_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.