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 14:18:02 -31.115818 0.491224 BFGS: 1 14:18:03 -31.123509 0.467610 BFGS: 2 14:18:03 -31.163873 0.324214 BFGS: 3 14:18:03 -31.182522 0.185088 BFGS: 4 14:18:03 -31.187722 0.209963 BFGS: 5 14:18:03 -31.194222 0.181592 BFGS: 6 14:18:03 -31.201824 0.210440 BFGS: 7 14:18:03 -31.205332 0.208906 BFGS: 8 14:18:04 -31.207595 0.183917 BFGS: 9 14:18:04 -31.209632 0.162223 BFGS: 10 14:18:04 -31.214525 0.141245 BFGS: 11 14:18:04 -31.218683 0.113285 BFGS: 12 14:18:04 -31.221687 0.081726 BFGS: 13 14:18:04 -31.222604 0.066557 BFGS: 14 14:18:04 -31.223348 0.064759 BFGS: 15 14:18:04 -31.224699 0.062031 BFGS: 16 14:18:04 -31.225763 0.066384 BFGS: 17 14:18:04 -31.227282 0.076343 BFGS: 18 14:18:05 -31.227910 0.093755 BFGS: 19 14:18:05 -31.228647 0.092225 BFGS: 20 14:18:05 -31.230615 0.070478 BFGS: 21 14:18:05 -31.231840 0.076766 BFGS: 22 14:18:05 -31.232875 0.075703 BFGS: 23 14:18:05 -31.233489 0.072432 BFGS: 24 14:18:05 -31.234490 0.098495 BFGS: 25 14:18:05 -31.235662 0.102424 BFGS: 26 14:18:05 -31.240284 0.117535 BFGS: 27 14:18:05 -31.242064 0.126388 BFGS: 28 14:18:05 -31.243346 0.119369 BFGS: 29 14:18:05 -31.246979 0.106770 BFGS: 30 14:18:05 -31.251022 0.116966 BFGS: 31 14:18:05 -31.253874 0.135292 BFGS: 32 14:18:05 -31.256938 0.141766 BFGS: 33 14:18:05 -31.260238 0.145252 BFGS: 34 14:18:06 -31.265824 0.143299 BFGS: 35 14:18:06 -31.271724 0.133857 BFGS: 36 14:18:06 -31.277584 0.104698 BFGS: 37 14:18:06 -31.280939 0.080331 BFGS: 38 14:18:06 -31.282013 0.071676 BFGS: 39 14:18:06 -31.282917 0.053706 BFGS: 40 14:18:06 -31.283319 0.047734 BFGS: 41 14:18:06 -31.283958 0.048521 BFGS: 42 14:18:06 -31.284546 0.044408 BFGS: 43 14:18:06 -31.285277 0.026845 BFGS: 44 14:18:06 -31.285421 0.017603 BFGS: 45 14:18:06 -31.285461 0.012691 BFGS: 46 14:18:06 -31.285468 0.012763 BFGS: 47 14:18:06 -31.285586 0.014842 BFGS: 48 14:18:07 -31.285717 0.020617 BFGS: 49 14:18:07 -31.286013 0.033416 BFGS: 50 14:18:07 -31.286413 0.054617 BFGS: 51 14:18:07 -31.287237 0.087013 BFGS: 52 14:18:07 -31.288691 0.108831 BFGS: 53 14:18:07 -31.291162 0.128577 BFGS: 54 14:18:07 -31.294529 0.142572 BFGS: 55 14:18:07 -31.298439 0.151993 BFGS: 56 14:18:07 -31.302589 0.157507 BFGS: 57 14:18:07 -31.306710 0.158828 BFGS: 58 14:18:07 -31.310592 0.152011 BFGS: 59 14:18:07 -31.313797 0.139561 BFGS: 60 14:18:07 -31.316326 0.124699 BFGS: 61 14:18:07 -31.318238 0.110510 BFGS: 62 14:18:07 -31.319557 0.096192 BFGS: 63 14:18:07 -31.320385 0.083694 BFGS: 64 14:18:07 -31.321109 0.081209 BFGS: 65 14:18:07 -31.323034 0.098363 BFGS: 66 14:18:07 -31.325324 0.074024 BFGS: 67 14:18:07 -31.328030 0.081576 BFGS: 68 14:18:07 -31.329687 0.096354 BFGS: 69 14:18:07 -31.330882 0.095838 BFGS: 70 14:18:07 -31.331770 0.095762 BFGS: 71 14:18:08 -31.332689 0.077834 BFGS: 72 14:18:08 -31.334068 0.035290 BFGS: 73 14:18:08 -31.334666 0.010412 BFGS: 74 14:18:08 -31.334775 0.003047 BFGS: 75 14:18:08 -31.334780 0.000921 BFGS: 76 14:18:08 -31.334781 0.000212 BFGS: 77 14:18:08 -31.334781 0.000070 BFGS: 78 14:18:08 -31.334781 0.000016 BFGS: 79 14:18:08 -31.334781 0.000006 BFGS: 80 14:18:08 -31.334781 0.000001 BFGS: 81 14:18:08 -31.334781 0.000000 BFGS: 82 14:18:08 -31.334781 0.000000 BFGS: 83 14:18:08 -31.334781 0.000000 BFGS: 84 14:18:08 -31.334781 0.000000 BFGS: 85 14:18:08 -31.334781 0.000000 Minimization converged after 85 steps. Maximum force component: 4.659768132389686e-09 eV/Angstrom Maximum stress component: 1.3602666473245888e-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([[6.103273863117218, -2.305065588862544e-18, 0.15709059650333326], [-2.5922202471730496e-18, 3.020366561687071, -2.8343664727551976e-19], [-0.18748549333733483, -2.6370511688568755e-18, 7.284174458457902]]) forces = [[-3.49103185e-09 2.12055198e-27 -2.24886119e-09] [ 3.49103185e-09 -2.12055198e-27 2.24886119e-09] [-2.82636208e-09 6.00230780e-28 1.18471474e-09] [ 2.82636208e-09 -6.00230780e-28 -1.18471474e-09] [-5.12330318e-10 -1.54250521e-27 4.65976813e-09] [ 5.12330318e-10 1.54248659e-27 -4.65976813e-09] [ 3.83784551e-10 1.16751936e-27 -3.52310926e-09] [-3.83784551e-10 -1.16755659e-27 3.52310926e-09]] stress = [3.05609795e-11 1.00392225e-10 1.36026665e-10 7.28636159e-26 7.70520516e-12 4.13213143e-27] energy per atom = -3.9168476087914272 =============================================== 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.