element(s): ['Al', 'Cu'] AFLOW prototype label: A2B_tI12_140_h_a Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.054', '0.80492237', '0.15849647'] model name: Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Cu'] representative atom coordinates = [[0.15849647 0.65849647 0. ] [0. 0. 0.25 ]] spacegroup = 140 cell = [[6.054, 0, 0], [0, 6.054, 0], [0, 0, 4.873]] ========================================= Step Time Energy fmax BFGS: 0 17:06:40 -43.224749 0.986517 BFGS: 1 17:06:41 -43.250802 0.993899 BFGS: 2 17:06:41 -43.333592 1.015280 BFGS: 3 17:06:42 -43.404474 1.031152 BFGS: 4 17:06:43 -43.465191 1.041712 BFGS: 5 17:06:44 -43.517802 1.047305 BFGS: 6 17:06:45 -43.564440 1.048373 BFGS: 7 17:06:46 -43.607069 1.045397 BFGS: 8 17:06:46 -43.647301 1.038834 BFGS: 9 17:06:46 -43.686334 1.029064 BFGS: 10 17:06:46 -43.724976 1.016369 BFGS: 11 17:06:46 -43.763731 1.000933 BFGS: 12 17:06:47 -43.802888 0.982850 BFGS: 13 17:06:47 -43.842590 0.962144 BFGS: 14 17:06:47 -43.882890 0.938784 BFGS: 15 17:06:47 -43.923786 0.912696 BFGS: 16 17:06:48 -43.965235 0.883776 BFGS: 17 17:06:48 -44.007174 0.851897 BFGS: 18 17:06:48 -44.049519 0.816913 BFGS: 19 17:06:48 -44.092172 0.778667 BFGS: 20 17:06:49 -44.135023 0.751941 BFGS: 21 17:06:49 -44.177947 0.756672 BFGS: 22 17:06:50 -44.220808 0.756497 BFGS: 23 17:06:50 -44.263464 0.751048 BFGS: 24 17:06:51 -44.305751 0.739860 BFGS: 25 17:06:52 -44.347480 0.722266 BFGS: 26 17:06:52 -44.388430 0.697493 BFGS: 27 17:06:53 -44.428335 0.664584 BFGS: 28 17:06:54 -44.466874 0.622273 BFGS: 29 17:06:55 -44.503644 0.568814 BFGS: 30 17:06:55 -44.538119 0.501616 BFGS: 31 17:06:55 -44.569570 0.416408 BFGS: 32 17:06:55 -44.596871 0.304713 BFGS: 33 17:06:55 -44.617739 0.198579 BFGS: 34 17:06:56 -44.624903 0.207928 BFGS: 35 17:06:56 -44.629880 0.159347 BFGS: 36 17:06:56 -44.633532 0.148418 BFGS: 37 17:06:56 -44.635609 0.136767 BFGS: 38 17:06:56 -44.638316 0.112773 BFGS: 39 17:06:56 -44.641733 0.070534 BFGS: 40 17:06:56 -44.644608 0.057915 BFGS: 41 17:06:56 -44.645624 0.020826 BFGS: 42 17:06:57 -44.645736 0.002680 BFGS: 43 17:06:57 -44.645741 0.000282 BFGS: 44 17:06:57 -44.645741 0.000022 BFGS: 45 17:06:57 -44.645741 0.000002 BFGS: 46 17:06:57 -44.645741 0.000000 BFGS: 47 17:06:58 -44.645741 0.000000 BFGS: 48 17:06:58 -44.645741 0.000000 Minimization converged after 48 steps. Maximum force component: 2.306293224311926e-10 eV/Angstrom Maximum stress component: 5.940441240850702e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Cu', 'Cu', 'Cu', 'Cu'] basis = [[1.51230729e-01 6.51230729e-01 5.80829659e-33] [8.48769271e-01 3.48769271e-01 1.45207415e-33] [3.48769271e-01 1.51230729e-01 3.63018537e-34] [6.51230729e-01 8.48769271e-01 5.80829659e-33] [8.48769271e-01 6.51230729e-01 5.00000000e-01] [1.51230729e-01 3.48769271e-01 5.00000000e-01] [6.51230729e-01 1.51230729e-01 5.00000000e-01] [3.48769271e-01 8.48769271e-01 5.00000000e-01] [7.33546762e-17 1.00000000e+00 2.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01] [7.33546762e-17 1.00000000e+00 7.50000000e-01] [5.00000000e-01 5.00000000e-01 2.50000000e-01]] cellpar = Cell([[6.279471662637101, -1.8429411198743712e-36, -8.197424204977596e-33], [-1.3055324147122869e-37, 6.2794716626371, 3.9490944402159857e-17], [-6.198290311268272e-33, 3.061437061689736e-17, 4.244256972482729]]) forces = [[-2.30629322e-10 -2.30629322e-10 -1.45035152e-27] [ 2.30629322e-10 2.30629322e-10 1.45037767e-27] [ 2.30629322e-10 -2.30629322e-10 -1.45037767e-27] [-2.30629322e-10 2.30629322e-10 1.45045614e-27] [ 2.30629322e-10 -2.30629322e-10 -1.45037767e-27] [-2.30629322e-10 2.30629322e-10 1.45035152e-27] [-2.30629322e-10 -2.30629322e-10 -1.45045614e-27] [ 2.30629322e-10 2.30629322e-10 1.45037113e-27] [-9.67505801e-33 3.87002320e-32 -9.15503859e-31] [ 9.16794701e-64 1.54800928e-31 -6.27774074e-31] [ 3.87002320e-32 -9.67505801e-33 3.13887037e-31] [-5.72998700e-64 2.83013439e-48 3.92358797e-31]] stress = [-3.01735470e-12 -3.01735470e-12 5.94044124e-11 -5.12214422e-27 -2.31241452e-34 1.80628734e-50] energy per atom = -3.7204783934375505 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0