element(s): ['Al', 'Cu'] AFLOW prototype label: AB_mC20_12_a2i_c2i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.0597', '0.34021576', '0.82160419', '144.9237', '0.30561113', '0.64931574', '0.61701724', '0.73779099', '0.98226788', '0.22468053', '0.66335433', '0.053963391'] model name: Sim_LAMMPS_ADP_ApostolMishin_2011_AlCu__SM_667696763561_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Cu', 'Cu', 'Cu'] representative atom coordinates = [[0. 0. 0. ] [0.30561113 0. 0.64931574] [0.61701724 0. 0.73779099] [0. 0. 0.5 ] [0.98226788 0. 0.22468053] [0.66335433 0. 0.05396339]] spacegroup = 12 cell = [[12.0597, 0, 0], [0, 4.1029, 0], [-8.1088288101848, 0, 5.693970865496]] ========================================= Step Time Energy fmax BFGS: 0 11:29:56 -73.772804 1.573159 BFGS: 1 11:29:57 -74.011162 1.528470 BFGS: 2 11:29:57 -74.337286 1.424501 BFGS: 3 11:29:58 -74.555003 1.312993 BFGS: 4 11:29:58 -74.725529 1.195592 BFGS: 5 11:29:59 -74.869459 1.073014 BFGS: 6 11:30:00 -74.992670 0.946182 BFGS: 7 11:30:00 -75.094115 0.817473 BFGS: 8 11:30:01 -75.174895 0.691201 BFGS: 9 11:30:01 -75.239993 0.572388 BFGS: 10 11:30:02 -75.296062 0.479364 BFGS: 11 11:30:02 -75.348349 0.501933 BFGS: 12 11:30:02 -75.398765 0.517185 BFGS: 13 11:30:03 -75.446758 0.484618 BFGS: 14 11:30:03 -75.492244 0.388075 BFGS: 15 11:30:05 -75.532907 0.337846 BFGS: 16 11:30:05 -75.574146 0.325725 BFGS: 17 11:30:06 -75.602765 0.292338 BFGS: 18 11:30:06 -75.624323 0.284880 BFGS: 19 11:30:07 -75.646274 0.225564 BFGS: 20 11:30:08 -75.657760 0.210025 BFGS: 21 11:30:08 -75.664053 0.255963 BFGS: 22 11:30:09 -75.667495 0.268922 BFGS: 23 11:30:10 -75.672645 0.261280 BFGS: 24 11:30:11 -75.677927 0.224819 BFGS: 25 11:30:12 -75.683701 0.173685 BFGS: 26 11:30:12 -75.689883 0.152705 BFGS: 27 11:30:13 -75.696620 0.115233 BFGS: 28 11:30:13 -75.701663 0.103307 BFGS: 29 11:30:14 -75.704234 0.088348 BFGS: 30 11:30:15 -75.705612 0.063660 BFGS: 31 11:30:15 -75.706775 0.043709 BFGS: 32 11:30:16 -75.707489 0.026856 BFGS: 33 11:30:16 -75.707802 0.023552 BFGS: 34 11:30:17 -75.707942 0.021624 BFGS: 35 11:30:18 -75.708071 0.021580 BFGS: 36 11:30:18 -75.708183 0.019043 BFGS: 37 11:30:19 -75.708248 0.015078 BFGS: 38 11:30:19 -75.708285 0.012400 BFGS: 39 11:30:20 -75.708324 0.011725 BFGS: 40 11:30:20 -75.708368 0.011655 BFGS: 41 11:30:21 -75.708402 0.009611 BFGS: 42 11:30:21 -75.708419 0.010552 BFGS: 43 11:30:22 -75.708433 0.011331 BFGS: 44 11:30:22 -75.708456 0.011801 BFGS: 45 11:30:23 -75.708497 0.011024 BFGS: 46 11:30:24 -75.708545 0.009261 BFGS: 47 11:30:24 -75.708575 0.008148 BFGS: 48 11:30:25 -75.708587 0.005353 BFGS: 49 11:30:26 -75.708592 0.003362 BFGS: 50 11:30:26 -75.708597 0.002606 BFGS: 51 11:30:27 -75.708600 0.002284 BFGS: 52 11:30:27 -75.708601 0.001667 BFGS: 53 11:30:27 -75.708602 0.001336 BFGS: 54 11:30:28 -75.708602 0.001402 BFGS: 55 11:30:28 -75.708603 0.001302 BFGS: 56 11:30:28 -75.708603 0.001094 BFGS: 57 11:30:29 -75.708603 0.000953 BFGS: 58 11:30:29 -75.708603 0.000853 BFGS: 59 11:30:30 -75.708603 0.000675 BFGS: 60 11:30:30 -75.708603 0.000656 BFGS: 61 11:30:30 -75.708604 0.000686 BFGS: 62 11:30:31 -75.708604 0.000414 BFGS: 63 11:30:31 -75.708604 0.000108 BFGS: 64 11:30:32 -75.708604 0.000015 BFGS: 65 11:30:33 -75.708604 0.000001 BFGS: 66 11:30:33 -75.708604 0.000000 BFGS: 67 11:30:34 -75.708604 0.000000 Minimization converged after 67 steps. Maximum force component: 9.487686223291364e-09 eV/Angstrom Maximum stress component: 1.926452142392141e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [3.03543392e-01 9.88388484e-35 6.54013835e-01] [6.96456608e-01 0.00000000e+00 3.45986165e-01] [8.03543392e-01 5.00000000e-01 6.54013835e-01] [1.96456608e-01 5.00000000e-01 3.45986165e-01] [6.26788113e-01 0.00000000e+00 7.58330243e-01] [3.73211887e-01 9.88388484e-35 2.41669757e-01] [1.26788113e-01 5.00000000e-01 7.58330243e-01] [8.73211887e-01 5.00000000e-01 2.41669757e-01] [1.52823177e-16 2.47097121e-35 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [9.88136213e-01 7.41291363e-35 2.26910397e-01] [1.18637875e-02 1.48258273e-34 7.73089603e-01] [4.88136213e-01 5.00000000e-01 2.26910397e-01] [5.11863787e-01 5.00000000e-01 7.73089603e-01] [6.59973092e-01 0.00000000e+00 5.36133252e-02] [3.40026908e-01 0.00000000e+00 9.46386675e-01] [1.59973092e-01 5.00000000e-01 5.36133252e-02] [8.40026908e-01 5.00000000e-01 9.46386675e-01]] cellpar = Cell([[11.623608864139753, -1.3817818790940375e-18, -0.055947178522001706], [-4.745211419733754e-19, 3.897111258054357, 1.138701608012875e-18], [-7.842306595064041, 2.543648056872754e-18, 5.643064118191281]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.95114940e-09 -1.18982518e-28 -1.21134868e-09] [ 1.95114940e-09 1.18982518e-28 1.21134868e-09] [-1.95114940e-09 -1.18982518e-28 -1.21134868e-09] [ 1.95114940e-09 1.18982518e-28 1.21134868e-09] [ 1.49140122e-09 -2.90268253e-27 -9.48768622e-09] [-1.49140122e-09 2.90268253e-27 9.48768622e-09] [ 1.49140122e-09 -2.90268253e-27 -9.48768622e-09] [-1.49140122e-09 2.90268253e-27 9.48768622e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.63161004e-09 1.35247265e-27 5.78026595e-09] [-2.63161004e-09 -1.35247265e-27 -5.78026595e-09] [ 2.63161004e-09 1.35247265e-27 5.78026595e-09] [-2.63161004e-09 -1.35247265e-27 -5.78026595e-09] [-1.15915364e-09 -2.02795631e-29 -5.44303818e-10] [ 1.15915364e-09 2.02795631e-29 5.44303818e-10] [-1.15915364e-09 -2.02795631e-29 -5.44303818e-10] [ 1.15915364e-09 2.02795631e-29 5.44303818e-10]] stress = [ 1.59002042e-10 1.81141669e-10 1.92645214e-10 5.09871473e-26 -9.11118878e-11 -2.41031526e-26] energy per atom = -3.7854168501157375 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0