element(s): ['Al', 'Au'] AFLOW prototype label: AB2_tI6_139_a_e Parameter names: ['a', 'c/a', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.3378', '2.679819', '0.6560557'] model name: EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Au'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.6560557]] spacegroup = 139 cell = [[3.3378, 0, 0], [0, 3.3378, 0], [0, 0, 8.9447]] ========================================= Step Time Energy fmax BFGS: 0 12:12:29 -21.442781 0.763039 BFGS: 1 12:12:29 -21.474730 0.674124 BFGS: 2 12:12:29 -21.573392 0.295897 BFGS: 3 12:12:29 -21.599186 0.164269 BFGS: 4 12:12:29 -21.599835 0.157937 BFGS: 5 12:12:29 -21.602387 0.103930 BFGS: 6 12:12:29 -21.603543 0.053548 BFGS: 7 12:12:29 -21.603890 0.026957 BFGS: 8 12:12:29 -21.603961 0.030551 BFGS: 9 12:12:29 -21.604029 0.031527 BFGS: 10 12:12:29 -21.604205 0.032323 BFGS: 11 12:12:29 -21.604641 0.036062 BFGS: 12 12:12:29 -21.605847 0.062528 BFGS: 13 12:12:29 -21.608349 0.088334 BFGS: 14 12:12:29 -21.613985 0.094078 BFGS: 15 12:12:29 -21.624922 0.107902 BFGS: 16 12:12:29 -21.636945 0.121256 BFGS: 17 12:12:29 -21.645370 0.143075 BFGS: 18 12:12:29 -21.651452 0.123474 BFGS: 19 12:12:29 -21.656107 0.076880 BFGS: 20 12:12:29 -21.659133 0.042437 BFGS: 21 12:12:29 -21.660785 0.028753 BFGS: 22 12:12:29 -21.662964 0.064907 BFGS: 23 12:12:29 -21.666898 0.100660 BFGS: 24 12:12:29 -21.672496 0.119227 BFGS: 25 12:12:29 -21.679129 0.124883 BFGS: 26 12:12:29 -21.686324 0.125029 BFGS: 27 12:12:29 -21.693833 0.123971 BFGS: 28 12:12:29 -21.701547 0.123420 BFGS: 29 12:12:29 -21.709404 0.124430 BFGS: 30 12:12:29 -21.717514 0.124989 BFGS: 31 12:12:29 -21.725818 0.126649 BFGS: 32 12:12:29 -21.734332 0.128930 BFGS: 33 12:12:29 -21.743058 0.131534 BFGS: 34 12:12:29 -21.751983 0.134229 BFGS: 35 12:12:29 -21.761084 0.136817 BFGS: 36 12:12:29 -21.770323 0.139122 BFGS: 37 12:12:29 -21.779565 0.141742 BFGS: 38 12:12:29 -21.788939 0.142597 BFGS: 39 12:12:29 -21.798306 0.143046 BFGS: 40 12:12:29 -21.807603 0.142839 BFGS: 41 12:12:29 -21.816769 0.141848 BFGS: 42 12:12:29 -21.825739 0.139971 BFGS: 43 12:12:29 -21.834447 0.137127 BFGS: 44 12:12:29 -21.842825 0.133249 BFGS: 45 12:12:29 -21.850804 0.128278 BFGS: 46 12:12:29 -21.858317 0.122164 BFGS: 47 12:12:29 -21.865296 0.114863 BFGS: 48 12:12:29 -21.871677 0.106333 BFGS: 49 12:12:29 -21.877398 0.096536 BFGS: 50 12:12:29 -21.882401 0.085432 BFGS: 51 12:12:29 -21.886631 0.072975 BFGS: 52 12:12:29 -21.890039 0.059100 BFGS: 53 12:12:29 -21.892577 0.043699 BFGS: 54 12:12:29 -21.894207 0.026553 BFGS: 55 12:12:29 -21.894893 0.007023 BFGS: 56 12:12:29 -21.894918 0.002109 BFGS: 57 12:12:29 -21.894919 0.000612 BFGS: 58 12:12:29 -21.894919 0.000119 BFGS: 59 12:12:29 -21.894919 0.000036 BFGS: 60 12:12:29 -21.894919 0.000002 BFGS: 61 12:12:29 -21.894919 0.000000 BFGS: 62 12:12:29 -21.894919 0.000000 Minimization converged after 62 steps. Maximum force component: 4.132350162267899e-10 eV/Angstrom Maximum stress component: 1.6239834510029673e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Au', 'Au', 'Au', 'Au'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [6.27898536e-33 0.00000000e+00 6.68396442e-01] [0.00000000e+00 0.00000000e+00 3.31603558e-01] [5.00000000e-01 5.00000000e-01 1.68396442e-01] [5.00000000e-01 5.00000000e-01 8.31603558e-01]] cellpar = Cell([[2.8580774420094097, 3.4294940448650794e-36, 1.2447719974592445e-31], [1.7378625793762416e-36, 2.8580774420094133, 2.501581131426899e-16], [3.829555368665567e-31, 5.665014996769776e-16, 12.333428932493206]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 8.80713110e-33 1.89808014e-26 4.13235016e-10] [-4.84392210e-32 -1.89807221e-26 -4.13235016e-10] [ 1.28310333e-41 1.89808102e-26 4.13235016e-10] [-5.28427865e-32 -1.89807706e-26 -4.13235016e-10]] stress = [-6.76309604e-12 -6.76309604e-12 -1.62398345e-11 -1.99176152e-26 1.74836713e-33 2.06347736e-48] energy per atom = -3.649153110640229 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0