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 12:26:02 -73.772804 1.573159 BFGS: 1 12:26:03 -74.011162 1.528470 BFGS: 2 12:26:03 -74.337286 1.424501 BFGS: 3 12:26:03 -74.555003 1.312993 BFGS: 4 12:26:03 -74.725529 1.195592 BFGS: 5 12:26:04 -74.869459 1.073014 BFGS: 6 12:26:04 -74.992670 0.946182 BFGS: 7 12:26:04 -75.094115 0.817473 BFGS: 8 12:26:04 -75.174895 0.691201 BFGS: 9 12:26:04 -75.239993 0.572388 BFGS: 10 12:26:05 -75.296062 0.479364 BFGS: 11 12:26:05 -75.348349 0.501933 BFGS: 12 12:26:05 -75.398765 0.517185 BFGS: 13 12:26:05 -75.446758 0.484618 BFGS: 14 12:26:05 -75.492244 0.388075 BFGS: 15 12:26:06 -75.532907 0.337846 BFGS: 16 12:26:06 -75.574146 0.325725 BFGS: 17 12:26:06 -75.602765 0.292338 BFGS: 18 12:26:06 -75.624323 0.284880 BFGS: 19 12:26:06 -75.646274 0.225564 BFGS: 20 12:26:06 -75.657760 0.210025 BFGS: 21 12:26:07 -75.664053 0.255963 BFGS: 22 12:26:07 -75.667495 0.268922 BFGS: 23 12:26:07 -75.672645 0.261280 BFGS: 24 12:26:07 -75.677927 0.224819 BFGS: 25 12:26:07 -75.683701 0.173685 BFGS: 26 12:26:07 -75.689883 0.152705 BFGS: 27 12:26:08 -75.696620 0.115233 BFGS: 28 12:26:08 -75.701663 0.103307 BFGS: 29 12:26:08 -75.704234 0.088348 BFGS: 30 12:26:08 -75.705612 0.063660 BFGS: 31 12:26:08 -75.706775 0.043709 BFGS: 32 12:26:09 -75.707489 0.026856 BFGS: 33 12:26:09 -75.707802 0.023552 BFGS: 34 12:26:09 -75.707942 0.021624 BFGS: 35 12:26:09 -75.708071 0.021580 BFGS: 36 12:26:09 -75.708183 0.019043 BFGS: 37 12:26:09 -75.708248 0.015078 BFGS: 38 12:26:10 -75.708285 0.012400 BFGS: 39 12:26:10 -75.708324 0.011725 BFGS: 40 12:26:10 -75.708368 0.011655 BFGS: 41 12:26:10 -75.708402 0.009611 BFGS: 42 12:26:10 -75.708419 0.010552 BFGS: 43 12:26:10 -75.708433 0.011331 BFGS: 44 12:26:11 -75.708456 0.011801 BFGS: 45 12:26:11 -75.708497 0.011024 BFGS: 46 12:26:11 -75.708545 0.009261 BFGS: 47 12:26:11 -75.708575 0.008148 BFGS: 48 12:26:12 -75.708587 0.005353 BFGS: 49 12:26:12 -75.708592 0.003362 BFGS: 50 12:26:12 -75.708597 0.002606 BFGS: 51 12:26:13 -75.708600 0.002284 BFGS: 52 12:26:13 -75.708601 0.001667 BFGS: 53 12:26:14 -75.708602 0.001336 BFGS: 54 12:26:14 -75.708602 0.001402 BFGS: 55 12:26:15 -75.708603 0.001302 BFGS: 56 12:26:15 -75.708603 0.001094 BFGS: 57 12:26:16 -75.708603 0.000953 BFGS: 58 12:26:16 -75.708603 0.000853 BFGS: 59 12:26:17 -75.708603 0.000675 BFGS: 60 12:26:17 -75.708603 0.000656 BFGS: 61 12:26:17 -75.708604 0.000686 BFGS: 62 12:26:18 -75.708604 0.000414 BFGS: 63 12:26:18 -75.708604 0.000108 BFGS: 64 12:26:19 -75.708604 0.000015 BFGS: 65 12:26:19 -75.708604 0.000001 BFGS: 66 12:26:20 -75.708604 0.000000 BFGS: 67 12:26:20 -75.708604 0.000000 Minimization converged after 67 steps. Maximum force component: 9.487699839181078e-09 eV/Angstrom Maximum stress component: 1.9264334233269925e-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 2.47582558e-18] [3.03543392e-01 3.95355394e-34 6.54013835e-01] [6.96456608e-01 1.18606618e-33 3.45986165e-01] [8.03543392e-01 5.00000000e-01 6.54013835e-01] [1.96456608e-01 5.00000000e-01 3.45986165e-01] [6.26788113e-01 1.58142157e-33 7.58330243e-01] [3.73211887e-01 0.00000000e+00 2.41669757e-01] [1.26788113e-01 5.00000000e-01 7.58330243e-01] [8.73211887e-01 5.00000000e-01 2.41669757e-01] [1.00000000e+00 2.17445467e-33 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [9.88136213e-01 5.93033090e-34 2.26910397e-01] [1.18637875e-02 0.00000000e+00 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 3.55819854e-33 9.46386675e-01] [1.59973092e-01 5.00000000e-01 5.36133252e-02] [8.40026908e-01 5.00000000e-01 9.46386675e-01]] cellpar = Cell([[11.623608864139737, -1.4820228018263796e-18, -0.05594717852216059], [-5.182959516546955e-19, 3.8971112580543585, 9.161490259765167e-18], [-7.842306595063958, 1.3429309551471538e-17, 5.643064118191387]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.95113822e-09 -2.45812534e-27 -1.21134433e-09] [ 1.95113822e-09 2.45812534e-27 1.21134433e-09] [-1.95113822e-09 -2.45812534e-27 -1.21134433e-09] [ 1.95113822e-09 2.45812534e-27 1.21134433e-09] [ 1.49140615e-09 -2.12125624e-26 -9.48769984e-09] [-1.49140615e-09 2.12125624e-26 9.48769984e-09] [ 1.49140615e-09 -2.12125624e-26 -9.48769984e-09] [-1.49140615e-09 2.12125624e-26 9.48769984e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.63161160e-09 1.25098940e-26 5.78026435e-09] [-2.63161160e-09 -1.25098940e-26 -5.78026435e-09] [ 2.63161160e-09 1.25098940e-26 5.78026435e-09] [-2.63161160e-09 -1.25098940e-26 -5.78026435e-09] [-1.15915458e-09 -1.07157503e-27 -5.44322035e-10] [ 1.15915458e-09 1.07157503e-27 5.44322035e-10] [-1.15915458e-09 -1.07157503e-27 -5.44322035e-10] [ 1.15915458e-09 1.07157503e-27 5.44322035e-10]] stress = [ 1.58999648e-10 1.81141087e-10 1.92643342e-10 -1.70900644e-29 -9.11125963e-11 2.04326276e-29] energy per atom = -3.785416850115739 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0