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 16:08:09 -73.772804 1.5732 BFGS: 1 16:08:09 -74.011162 1.5285 BFGS: 2 16:08:09 -74.337286 1.4245 BFGS: 3 16:08:09 -74.555003 1.3130 BFGS: 4 16:08:09 -74.725529 1.1956 BFGS: 5 16:08:09 -74.869459 1.0730 BFGS: 6 16:08:09 -74.992670 0.9462 BFGS: 7 16:08:09 -75.094115 0.8175 BFGS: 8 16:08:09 -75.174895 0.6912 BFGS: 9 16:08:09 -75.239993 0.5724 BFGS: 10 16:08:09 -75.296062 0.4794 BFGS: 11 16:08:10 -75.348349 0.5019 BFGS: 12 16:08:10 -75.398765 0.5172 BFGS: 13 16:08:10 -75.446758 0.4846 BFGS: 14 16:08:10 -75.492244 0.3881 BFGS: 15 16:08:10 -75.532907 0.3378 BFGS: 16 16:08:10 -75.574146 0.3257 BFGS: 17 16:08:10 -75.602765 0.2923 BFGS: 18 16:08:10 -75.624323 0.2849 BFGS: 19 16:08:10 -75.646274 0.2256 BFGS: 20 16:08:10 -75.657760 0.2100 BFGS: 21 16:08:10 -75.664053 0.2560 BFGS: 22 16:08:10 -75.667495 0.2689 BFGS: 23 16:08:10 -75.672645 0.2613 BFGS: 24 16:08:11 -75.677927 0.2248 BFGS: 25 16:08:11 -75.683701 0.1737 BFGS: 26 16:08:11 -75.689883 0.1527 BFGS: 27 16:08:11 -75.696620 0.1152 BFGS: 28 16:08:11 -75.701663 0.1033 BFGS: 29 16:08:11 -75.704234 0.0883 BFGS: 30 16:08:11 -75.705612 0.0637 BFGS: 31 16:08:11 -75.706775 0.0437 BFGS: 32 16:08:11 -75.707489 0.0269 BFGS: 33 16:08:11 -75.707802 0.0236 BFGS: 34 16:08:11 -75.707942 0.0216 BFGS: 35 16:08:11 -75.708071 0.0216 BFGS: 36 16:08:11 -75.708183 0.0190 BFGS: 37 16:08:12 -75.708248 0.0151 BFGS: 38 16:08:12 -75.708285 0.0124 BFGS: 39 16:08:12 -75.708324 0.0117 BFGS: 40 16:08:12 -75.708368 0.0117 BFGS: 41 16:08:12 -75.708402 0.0096 BFGS: 42 16:08:12 -75.708419 0.0106 BFGS: 43 16:08:12 -75.708433 0.0113 BFGS: 44 16:08:12 -75.708456 0.0118 BFGS: 45 16:08:12 -75.708497 0.0110 BFGS: 46 16:08:12 -75.708545 0.0093 BFGS: 47 16:08:12 -75.708575 0.0081 BFGS: 48 16:08:12 -75.708587 0.0054 BFGS: 49 16:08:12 -75.708592 0.0034 BFGS: 50 16:08:13 -75.708597 0.0026 BFGS: 51 16:08:13 -75.708600 0.0023 BFGS: 52 16:08:13 -75.708601 0.0017 BFGS: 53 16:08:13 -75.708602 0.0013 BFGS: 54 16:08:13 -75.708602 0.0014 BFGS: 55 16:08:13 -75.708603 0.0013 BFGS: 56 16:08:13 -75.708603 0.0011 BFGS: 57 16:08:13 -75.708603 0.0010 BFGS: 58 16:08:13 -75.708603 0.0009 BFGS: 59 16:08:13 -75.708603 0.0007 BFGS: 60 16:08:13 -75.708603 0.0007 BFGS: 61 16:08:13 -75.708604 0.0007 BFGS: 62 16:08:13 -75.708604 0.0004 BFGS: 63 16:08:14 -75.708604 0.0001 BFGS: 64 16:08:14 -75.708604 0.0000 BFGS: 65 16:08:14 -75.708604 0.0000 BFGS: 66 16:08:14 -75.708604 0.0000 BFGS: 67 16:08:14 -75.708604 0.0000 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