element(s): ['Al', 'Cu'] AFLOW prototype label: AB3_oP12_47_al_ejoz Parameter names: ['a', 'b/a', 'c/a', 'x3', 'x4', 'y5', 'x6', 'y6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.19', '1.1569541', '0.35947149', '0.66369082', '0.68034657', '0.74517024', '0.16606445', '0.75480173'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Cu', 'Cu', 'Cu', 'Cu'] representative atom coordinates = [[0. 0. 0. ] [0.68034657 0.5 0.5 ] [0. 0.5 0. ] [0.66369082 0. 0.5 ] [0.5 0.74517024 0. ] [0.16606445 0.75480173 0.5 ]] spacegroup = 47 cell = [[7.19, 0, 0], [0, 8.3185, 0], [0, 0, 2.5846]] ========================================= Step Time Energy fmax BFGS: 0 11:33:40 -187.971362 13.140845 BFGS: 1 11:33:40 -190.301958 12.481919 BFGS: 2 11:33:40 -192.079854 11.722505 BFGS: 3 11:33:40 -193.369612 10.875710 BFGS: 4 11:33:40 -194.294213 9.939563 BFGS: 5 11:33:40 -194.978508 8.940492 BFGS: 6 11:33:40 -195.531854 7.845436 BFGS: 7 11:33:40 -195.979242 6.674446 BFGS: 8 11:33:40 -196.334968 5.400772 BFGS: 9 11:33:40 -196.606815 4.031252 BFGS: 10 11:33:40 -196.795443 2.553912 BFGS: 11 11:33:40 -196.895366 0.932449 BFGS: 12 11:33:40 -196.909806 0.441852 BFGS: 13 11:33:40 -196.910311 0.302692 BFGS: 14 11:33:40 -196.910753 0.039688 BFGS: 15 11:33:40 -196.910782 0.031638 BFGS: 16 11:33:40 -196.910870 0.028962 BFGS: 17 11:33:40 -196.910891 0.020283 BFGS: 18 11:33:40 -196.910901 0.007615 BFGS: 19 11:33:40 -196.910902 0.002731 BFGS: 20 11:33:40 -196.910902 0.000972 BFGS: 21 11:33:40 -196.910902 0.000193 BFGS: 22 11:33:40 -196.910902 0.000046 BFGS: 23 11:33:40 -196.910902 0.000007 BFGS: 24 11:33:40 -196.910902 0.000000 BFGS: 25 11:33:40 -196.910902 0.000000 BFGS: 26 11:33:40 -196.910902 0.000000 Minimization converged after 26 steps. Maximum force component: 8.454560903421119e-09 eV/Angstrom Maximum stress component: 1.7324591434172328e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [6.59853475e-01 5.00000000e-01 5.00000000e-01] [3.40146525e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [6.69512929e-01 1.87631478e-33 5.00000000e-01] [3.30487071e-01 1.87631478e-33 5.00000000e-01] [5.00000000e-01 7.40913626e-01 2.00394435e-32] [5.00000000e-01 2.59086374e-01 0.00000000e+00] [1.68821937e-01 7.44034315e-01 5.00000000e-01] [8.31178063e-01 2.55965685e-01 5.00000000e-01] [8.31178063e-01 7.44034315e-01 5.00000000e-01] [1.68821937e-01 2.55965685e-01 5.00000000e-01]] cellpar = Cell([[7.104840062600358, -2.5611979053383324e-53, -3.346208129607024e-36], [4.6627512296895184e-52, 8.211543040189282, 1.8132310913897574e-16], [3.3284193287156826e-36, 5.525646533216284e-17, 2.460338106672539]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.59086637e-09 6.81088520e-49 3.03260085e-32] [-1.59086637e-09 5.73485619e-63 7.49259648e-46] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 8.11670907e-10 -2.92596288e-63 -3.82277400e-46] [-8.11670907e-10 2.92596288e-63 3.82277400e-46] [-4.80074379e-61 -8.45456090e-09 -1.86689306e-25] [ 4.80074379e-61 8.45456090e-09 1.86689306e-25] [ 1.78596133e-09 -2.93301372e-09 -6.47653144e-26] [-1.78596133e-09 2.93301372e-09 6.47653144e-26] [-1.78596133e-09 -2.93301372e-09 -6.47653144e-26] [ 1.78596133e-09 2.93301372e-09 6.47653144e-26]] stress = [-9.59286945e-12 -8.31792158e-11 -1.73245914e-10 1.70350789e-25 -5.64106816e-33 1.26686826e-49] energy per atom = -16.409241853995173 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0