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: Sim_LAMMPS_ADP_ApostolMishin_2011_AlCu__SM_667696763561_000 ==== 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 11:33:22 -41.327591 1.511806 BFGS: 1 11:33:23 -41.477721 1.093434 BFGS: 2 11:33:23 -41.639881 0.688754 BFGS: 3 11:33:23 -41.674470 0.601847 BFGS: 4 11:33:23 -41.728148 0.547605 BFGS: 5 11:33:23 -41.775748 0.472345 BFGS: 6 11:33:23 -41.815328 0.440628 BFGS: 7 11:33:23 -41.848359 0.407330 BFGS: 8 11:33:23 -41.876386 0.264251 BFGS: 9 11:33:24 -41.889667 0.296865 BFGS: 10 11:33:24 -41.895191 0.302817 BFGS: 11 11:33:24 -41.901804 0.308008 BFGS: 12 11:33:24 -41.911131 0.308390 BFGS: 13 11:33:24 -41.923090 0.291595 BFGS: 14 11:33:24 -41.935159 0.256337 BFGS: 15 11:33:24 -41.945349 0.209098 BFGS: 16 11:33:24 -41.952208 0.144620 BFGS: 17 11:33:25 -41.955522 0.120659 BFGS: 18 11:33:25 -41.957745 0.085160 BFGS: 19 11:33:25 -41.958642 0.072804 BFGS: 20 11:33:25 -41.959344 0.045363 BFGS: 21 11:33:26 -41.959838 0.039853 BFGS: 22 11:33:26 -41.960065 0.031135 BFGS: 23 11:33:26 -41.960165 0.023432 BFGS: 24 11:33:26 -41.960258 0.022123 BFGS: 25 11:33:27 -41.960358 0.018252 BFGS: 26 11:33:27 -41.960419 0.015757 BFGS: 27 11:33:27 -41.960438 0.007791 BFGS: 28 11:33:27 -41.960443 0.005867 BFGS: 29 11:33:28 -41.960447 0.005431 BFGS: 30 11:33:28 -41.960448 0.005072 BFGS: 31 11:33:28 -41.960449 0.004703 BFGS: 32 11:33:28 -41.960450 0.004199 BFGS: 33 11:33:28 -41.960452 0.003152 BFGS: 34 11:33:28 -41.960455 0.002398 BFGS: 35 11:33:28 -41.960457 0.001439 BFGS: 36 11:33:28 -41.960457 0.000503 BFGS: 37 11:33:29 -41.960457 0.000060 BFGS: 38 11:33:29 -41.960457 0.000005 BFGS: 39 11:33:29 -41.960457 0.000000 BFGS: 40 11:33:29 -41.960457 0.000000 BFGS: 41 11:33:29 -41.960457 0.000000 Minimization converged after 41 steps. Maximum force component: 6.294150489000172e-09 eV/Angstrom Maximum stress component: 1.0178749496717924e-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] [6.87042947e-01 5.00000000e-01 5.00000000e-01] [3.12957053e-01 5.00000000e-01 5.00000000e-01] [5.40256602e-69 5.00000000e-01 1.92124750e-32] [6.67932361e-01 0.00000000e+00 5.00000000e-01] [3.32067639e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 7.06333017e-01 9.60623748e-33] [5.00000000e-01 2.93666983e-01 0.00000000e+00] [1.68885956e-01 7.63048225e-01 5.00000000e-01] [8.31114044e-01 2.36951775e-01 5.00000000e-01] [8.31114044e-01 7.63048225e-01 5.00000000e-01] [1.68885956e-01 2.36951775e-01 5.00000000e-01]] cellpar = Cell([[6.865637799302123, -1.4184450347572604e-53, -2.9252586275337827e-37], [2.872625347333126e-52, 8.50326907230274, 2.348238404172002e-16], [2.321758970437074e-36, 7.212818205928635e-17, 2.5662392102670353]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.14241684e-09 -8.89048484e-49 -3.16313404e-32] [-4.14241684e-09 4.44524242e-49 1.58156702e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 6.29415049e-09 -1.30037540e-62 -2.68176367e-46] [-6.29415049e-09 1.30037540e-62 2.68176367e-46] [ 2.68240387e-62 7.94018952e-10 2.19274155e-26] [-2.68240387e-62 -7.94018952e-10 -2.19274155e-26] [ 6.14951742e-10 1.49278280e-09 4.12242775e-26] [-6.14951742e-10 -1.49278280e-09 -4.12242775e-26] [-6.14951742e-10 1.49278280e-09 4.12242617e-26] [ 6.14951742e-10 -1.49278280e-09 -4.12242617e-26]] stress = [-6.99469367e-11 7.02857615e-11 1.01787495e-10 4.32812357e-25 7.61493383e-47 1.08047402e-62] energy per atom = -3.496684743747675 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0