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 17:43:54 -43.224749 0.9865 BFGS: 1 17:43:54 -43.250802 0.9939 BFGS: 2 17:43:54 -43.333592 1.0153 BFGS: 3 17:43:54 -43.404474 1.0312 BFGS: 4 17:43:55 -43.465191 1.0417 BFGS: 5 17:43:55 -43.517802 1.0473 BFGS: 6 17:43:55 -43.564440 1.0484 BFGS: 7 17:43:55 -43.607069 1.0454 BFGS: 8 17:43:55 -43.647301 1.0388 BFGS: 9 17:43:55 -43.686334 1.0291 BFGS: 10 17:43:55 -43.724976 1.0164 BFGS: 11 17:43:55 -43.763731 1.0009 BFGS: 12 17:43:55 -43.802888 0.9828 BFGS: 13 17:43:55 -43.842590 0.9621 BFGS: 14 17:43:55 -43.882890 0.9388 BFGS: 15 17:43:55 -43.923786 0.9127 BFGS: 16 17:43:55 -43.965235 0.8838 BFGS: 17 17:43:55 -44.007174 0.8519 BFGS: 18 17:43:55 -44.049519 0.8169 BFGS: 19 17:43:55 -44.092172 0.7787 BFGS: 20 17:43:55 -44.135023 0.7519 BFGS: 21 17:43:55 -44.177947 0.7567 BFGS: 22 17:43:55 -44.220808 0.7565 BFGS: 23 17:43:55 -44.263464 0.7510 BFGS: 24 17:43:55 -44.305751 0.7399 BFGS: 25 17:43:55 -44.347480 0.7223 BFGS: 26 17:43:55 -44.388430 0.6975 BFGS: 27 17:43:55 -44.428335 0.6646 BFGS: 28 17:43:56 -44.466874 0.6223 BFGS: 29 17:43:56 -44.503644 0.5688 BFGS: 30 17:43:56 -44.538119 0.5016 BFGS: 31 17:43:56 -44.569570 0.4164 BFGS: 32 17:43:56 -44.596871 0.3047 BFGS: 33 17:43:56 -44.617739 0.1986 BFGS: 34 17:43:56 -44.624903 0.2079 BFGS: 35 17:43:56 -44.629880 0.1593 BFGS: 36 17:43:56 -44.633532 0.1484 BFGS: 37 17:43:56 -44.635609 0.1368 BFGS: 38 17:43:56 -44.638316 0.1128 BFGS: 39 17:43:56 -44.641733 0.0705 BFGS: 40 17:43:56 -44.644608 0.0579 BFGS: 41 17:43:56 -44.645624 0.0208 BFGS: 42 17:43:56 -44.645736 0.0027 BFGS: 43 17:43:56 -44.645741 0.0003 BFGS: 44 17:43:56 -44.645741 0.0000 BFGS: 45 17:43:56 -44.645741 0.0000 BFGS: 46 17:43:56 -44.645741 0.0000 BFGS: 47 17:43:56 -44.645741 0.0000 BFGS: 48 17:43:56 -44.645741 0.0000 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