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: MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002 ==== 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 16:06:30 -43.224749 0.986517 BFGS: 1 16:06:30 -43.250802 0.993899 BFGS: 2 16:06:30 -43.333592 1.015280 BFGS: 3 16:06:30 -43.404474 1.031152 BFGS: 4 16:06:30 -43.465191 1.041712 BFGS: 5 16:06:30 -43.517802 1.047305 BFGS: 6 16:06:31 -43.564440 1.048373 BFGS: 7 16:06:31 -43.607069 1.045397 BFGS: 8 16:06:31 -43.647301 1.038834 BFGS: 9 16:06:31 -43.686334 1.029064 BFGS: 10 16:06:31 -43.724976 1.016369 BFGS: 11 16:06:31 -43.763731 1.000933 BFGS: 12 16:06:31 -43.802888 0.982850 BFGS: 13 16:06:31 -43.842590 0.962144 BFGS: 14 16:06:31 -43.882890 0.938784 BFGS: 15 16:06:31 -43.923786 0.912696 BFGS: 16 16:06:32 -43.965235 0.883777 BFGS: 17 16:06:32 -44.007174 0.851897 BFGS: 18 16:06:32 -44.049519 0.816913 BFGS: 19 16:06:32 -44.092172 0.778667 BFGS: 20 16:06:32 -44.135023 0.751941 BFGS: 21 16:06:32 -44.177947 0.756672 BFGS: 22 16:06:32 -44.220808 0.756497 BFGS: 23 16:06:32 -44.263464 0.751048 BFGS: 24 16:06:32 -44.305751 0.739860 BFGS: 25 16:06:32 -44.347480 0.722266 BFGS: 26 16:06:32 -44.388430 0.697493 BFGS: 27 16:06:32 -44.428335 0.664584 BFGS: 28 16:06:32 -44.466874 0.622273 BFGS: 29 16:06:32 -44.503644 0.568814 BFGS: 30 16:06:33 -44.538119 0.501616 BFGS: 31 16:06:33 -44.569570 0.416408 BFGS: 32 16:06:33 -44.596871 0.304713 BFGS: 33 16:06:33 -44.617739 0.198579 BFGS: 34 16:06:33 -44.624903 0.207928 BFGS: 35 16:06:33 -44.629880 0.159347 BFGS: 36 16:06:33 -44.633532 0.148418 BFGS: 37 16:06:33 -44.635609 0.136767 BFGS: 38 16:06:33 -44.638316 0.112773 BFGS: 39 16:06:33 -44.641733 0.070535 BFGS: 40 16:06:33 -44.644608 0.057915 BFGS: 41 16:06:33 -44.645624 0.020826 BFGS: 42 16:06:33 -44.645736 0.002680 BFGS: 43 16:06:34 -44.645741 0.000282 BFGS: 44 16:06:34 -44.645741 0.000022 BFGS: 45 16:06:34 -44.645741 0.000002 BFGS: 46 16:06:34 -44.645741 0.000000 BFGS: 47 16:06:34 -44.645741 0.000000 BFGS: 48 16:06:34 -44.645741 0.000000 Minimization converged after 48 steps. Maximum force component: 2.3063261976426094e-10 eV/Angstrom Maximum stress component: 5.94044324263943e-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 0.00000000e+00] [8.48769271e-01 3.48769271e-01 4.76461829e-34] [3.48769271e-01 1.51230729e-01 0.00000000e+00] [6.51230729e-01 8.48769271e-01 0.00000000e+00] [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([[6.279471662637109, -1.925147198867654e-37, 1.7773778667809326e-32], [-3.5966308997083403e-37, 6.27947166263711, 3.2000161299551636e-19], [-1.6588025198811785e-32, 1.6068999401742757e-18, 4.2442569724827335]]) forces = [[-2.30632620e-10 -2.30632620e-10 -1.17530286e-29] [ 2.30632620e-10 2.30632620e-10 1.17530286e-29] [ 2.30632620e-10 -2.30632620e-10 -1.17530286e-29] [-2.30632620e-10 2.30632620e-10 1.17530286e-29] [ 2.30632620e-10 -2.30632620e-10 -1.17530286e-29] [-2.30632620e-10 2.30632620e-10 1.17530286e-29] [-2.30632620e-10 -2.30632620e-10 -1.17530286e-29] [ 2.30632620e-10 2.30632620e-10 1.17530286e-29] [ 7.15621188e-64 -6.93229984e-50 -1.83100772e-31] [-3.27141114e-63 3.16905135e-49 8.37032099e-31] [ 7.74004641e-32 -1.58452568e-49 -4.18516050e-31] [ 1.35450812e-31 -2.32108253e-51 -6.13060620e-33]] stress = [-3.01729088e-12 -3.01729088e-12 5.94044324e-11 -2.47253620e-27 2.31241452e-34 -8.32076088e-51] energy per atom = -3.720478393437554 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0