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 16:52:15 -41.327591 1.511806 BFGS: 1 16:52:16 -41.477721 1.093434 BFGS: 2 16:52:16 -41.639881 0.688754 BFGS: 3 16:52:16 -41.674470 0.601847 BFGS: 4 16:52:17 -41.728148 0.547605 BFGS: 5 16:52:17 -41.775748 0.472345 BFGS: 6 16:52:17 -41.815328 0.440628 BFGS: 7 16:52:17 -41.848359 0.407330 BFGS: 8 16:52:18 -41.876386 0.264251 BFGS: 9 16:52:18 -41.889667 0.296865 BFGS: 10 16:52:18 -41.895191 0.302817 BFGS: 11 16:52:18 -41.901804 0.308008 BFGS: 12 16:52:19 -41.911131 0.308390 BFGS: 13 16:52:19 -41.923090 0.291595 BFGS: 14 16:52:19 -41.935159 0.256337 BFGS: 15 16:52:20 -41.945349 0.209098 BFGS: 16 16:52:20 -41.952208 0.144620 BFGS: 17 16:52:20 -41.955522 0.120659 BFGS: 18 16:52:21 -41.957745 0.085160 BFGS: 19 16:52:21 -41.958642 0.072804 BFGS: 20 16:52:21 -41.959344 0.045363 BFGS: 21 16:52:21 -41.959838 0.039853 BFGS: 22 16:52:22 -41.960065 0.031135 BFGS: 23 16:52:22 -41.960165 0.023432 BFGS: 24 16:52:22 -41.960258 0.022123 BFGS: 25 16:52:22 -41.960358 0.018252 BFGS: 26 16:52:23 -41.960419 0.015757 BFGS: 27 16:52:23 -41.960438 0.007791 BFGS: 28 16:52:23 -41.960443 0.005867 BFGS: 29 16:52:23 -41.960447 0.005431 BFGS: 30 16:52:24 -41.960448 0.005072 BFGS: 31 16:52:24 -41.960449 0.004703 BFGS: 32 16:52:24 -41.960450 0.004199 BFGS: 33 16:52:25 -41.960452 0.003152 BFGS: 34 16:52:25 -41.960455 0.002398 BFGS: 35 16:52:25 -41.960457 0.001439 BFGS: 36 16:52:25 -41.960457 0.000503 BFGS: 37 16:52:26 -41.960457 0.000060 BFGS: 38 16:52:26 -41.960457 0.000005 BFGS: 39 16:52:26 -41.960457 0.000000 BFGS: 40 16:52:26 -41.960457 0.000000 BFGS: 41 16:52:27 -41.960457 0.000000 Minimization converged after 41 steps. Maximum force component: 6.294183313437784e-09 eV/Angstrom Maximum stress component: 1.0178784631649034e-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] [0.00000000e+00 5.00000000e-01 7.50487303e-35] [6.67932361e-01 0.00000000e+00 5.00000000e-01] [3.32067639e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 7.06333017e-01 0.00000000e+00] [5.00000000e-01 2.93666983e-01 1.50097461e-34] [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([[6.865637799302122, -3.759696752204889e-53, 4.673514396179222e-36], [-1.847943633122189e-52, 8.503269072302741, 2.6545411633594136e-18], [4.3770585853794264e-36, 8.41546175381629e-19, 2.5662392102670357]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.14240443e-09 2.59321437e-51 7.90783510e-33] [-4.14240443e-09 -5.18642873e-51 -1.58156702e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 6.29418331e-09 -3.44676216e-62 4.28451911e-45] [-6.29418331e-09 3.44676216e-62 -4.28451911e-45] [-1.72557151e-62 7.94017662e-10 2.47875558e-28] [ 1.72557151e-62 -7.94017662e-10 -2.47875558e-28] [ 6.14991960e-10 1.49280041e-09 4.66020787e-28] [-6.14991960e-10 -1.49280041e-09 -4.66020787e-28] [-6.14991960e-10 1.49280041e-09 4.66020787e-28] [ 6.14991960e-10 -1.49280041e-09 -4.66012880e-28]] stress = [-6.99478205e-11 7.02866587e-11 1.01787846e-10 -3.04071159e-86 -1.39917627e-33 -3.86318959e-63] 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