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 13:50:17 -43.224749 0.986517 BFGS: 1 13:50:17 -43.250802 0.993899 BFGS: 2 13:50:17 -43.333592 1.015280 BFGS: 3 13:50:17 -43.404474 1.031152 BFGS: 4 13:50:17 -43.465191 1.041712 BFGS: 5 13:50:17 -43.517802 1.047305 BFGS: 6 13:50:17 -43.564440 1.048373 BFGS: 7 13:50:17 -43.607069 1.045397 BFGS: 8 13:50:17 -43.647301 1.038834 BFGS: 9 13:50:17 -43.686334 1.029064 BFGS: 10 13:50:17 -43.724976 1.016369 BFGS: 11 13:50:18 -43.763731 1.000933 BFGS: 12 13:50:18 -43.802888 0.982850 BFGS: 13 13:50:18 -43.842590 0.962144 BFGS: 14 13:50:18 -43.882890 0.938784 BFGS: 15 13:50:18 -43.923786 0.912696 BFGS: 16 13:50:18 -43.965235 0.883776 BFGS: 17 13:50:18 -44.007174 0.851897 BFGS: 18 13:50:18 -44.049519 0.816913 BFGS: 19 13:50:18 -44.092172 0.778667 BFGS: 20 13:50:18 -44.135023 0.751941 BFGS: 21 13:50:18 -44.177947 0.756672 BFGS: 22 13:50:18 -44.220808 0.756497 BFGS: 23 13:50:18 -44.263464 0.751048 BFGS: 24 13:50:18 -44.305751 0.739860 BFGS: 25 13:50:18 -44.347480 0.722266 BFGS: 26 13:50:18 -44.388430 0.697493 BFGS: 27 13:50:18 -44.428335 0.664584 BFGS: 28 13:50:18 -44.466874 0.622273 BFGS: 29 13:50:18 -44.503644 0.568814 BFGS: 30 13:50:18 -44.538119 0.501616 BFGS: 31 13:50:18 -44.569570 0.416408 BFGS: 32 13:50:18 -44.596871 0.304713 BFGS: 33 13:50:18 -44.617739 0.198579 BFGS: 34 13:50:19 -44.624903 0.207928 BFGS: 35 13:50:19 -44.629880 0.159347 BFGS: 36 13:50:19 -44.633532 0.148418 BFGS: 37 13:50:19 -44.635609 0.136767 BFGS: 38 13:50:19 -44.638316 0.112773 BFGS: 39 13:50:19 -44.641733 0.070534 BFGS: 40 13:50:19 -44.644608 0.057915 BFGS: 41 13:50:19 -44.645624 0.020826 BFGS: 42 13:50:19 -44.645736 0.002680 BFGS: 43 13:50:19 -44.645741 0.000282 BFGS: 44 13:50:19 -44.645741 0.000022 BFGS: 45 13:50:19 -44.645741 0.000002 BFGS: 46 13:50:19 -44.645741 0.000000 BFGS: 47 13:50:19 -44.645741 0.000000 BFGS: 48 13:50:19 -44.645741 0.000000 Minimization converged after 48 steps. Maximum force component: 2.3062302420548142e-10 eV/Angstrom Maximum stress component: 5.940424651304706e-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 1.81509268e-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([[6.279471662637098, 7.9352088379982e-38, 9.769953841692299e-33], [1.04728497358731e-37, 6.279471662637099, -1.4731079684918814e-17], [-9.578307492526921e-33, -9.783313231503821e-18, 4.244256972482729]]) forces = [[-2.30623024e-10 -2.30623024e-10 5.41099489e-28] [ 2.30623024e-10 2.30623024e-10 -5.41021017e-28] [ 2.30623024e-10 -2.30623024e-10 5.41073332e-28] [-2.30623024e-10 2.30623024e-10 -5.40942545e-28] [ 2.30623024e-10 -2.30623024e-10 5.41014478e-28] [-2.30623024e-10 2.30623024e-10 -5.41047175e-28] [-2.30623024e-10 -2.30623024e-10 5.41073332e-28] [ 2.30623024e-10 2.30623024e-10 -5.41079871e-28] [ 1.54800928e-31 1.16100696e-31 1.04629012e-31] [ 7.74004641e-32 -5.80503480e-32 4.18516050e-31] [-1.41674106e-63 -1.44706375e-48 6.27774074e-31] [ 8.26432285e-64 8.44120521e-49 -3.66201543e-31]] stress = [-3.01774509e-12 -3.01774509e-12 5.94042465e-11 -5.28285123e-27 4.62482904e-34 -3.61257467e-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