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 16:49:57 -21.442781 0.763039 BFGS: 1 16:49:57 -21.474730 0.674124 BFGS: 2 16:49:57 -21.573392 0.295897 BFGS: 3 16:49:58 -21.599186 0.164269 BFGS: 4 16:49:58 -21.599835 0.157937 BFGS: 5 16:49:58 -21.602387 0.103930 BFGS: 6 16:49:58 -21.603543 0.053548 BFGS: 7 16:49:58 -21.603890 0.026957 BFGS: 8 16:49:58 -21.603961 0.030551 BFGS: 9 16:49:58 -21.604029 0.031527 BFGS: 10 16:49:58 -21.604205 0.032323 BFGS: 11 16:49:58 -21.604641 0.036062 BFGS: 12 16:49:58 -21.605847 0.062528 BFGS: 13 16:49:59 -21.608349 0.088334 BFGS: 14 16:49:59 -21.613985 0.094078 BFGS: 15 16:49:59 -21.624922 0.107902 BFGS: 16 16:49:59 -21.636945 0.121256 BFGS: 17 16:49:59 -21.645370 0.143075 BFGS: 18 16:49:59 -21.651452 0.123474 BFGS: 19 16:49:59 -21.656107 0.076880 BFGS: 20 16:49:59 -21.659133 0.042437 BFGS: 21 16:49:59 -21.660785 0.028753 BFGS: 22 16:50:00 -21.662964 0.064907 BFGS: 23 16:50:00 -21.666898 0.100660 BFGS: 24 16:50:00 -21.672496 0.119227 BFGS: 25 16:50:00 -21.679129 0.124883 BFGS: 26 16:50:00 -21.686324 0.125029 BFGS: 27 16:50:00 -21.693833 0.123971 BFGS: 28 16:50:00 -21.701547 0.123420 BFGS: 29 16:50:00 -21.709404 0.124430 BFGS: 30 16:50:00 -21.717514 0.124989 BFGS: 31 16:50:00 -21.725818 0.126649 BFGS: 32 16:50:00 -21.734332 0.128930 BFGS: 33 16:50:01 -21.743058 0.131534 BFGS: 34 16:50:01 -21.751983 0.134229 BFGS: 35 16:50:01 -21.761084 0.136817 BFGS: 36 16:50:01 -21.770323 0.139122 BFGS: 37 16:50:01 -21.779565 0.141742 BFGS: 38 16:50:01 -21.788939 0.142597 BFGS: 39 16:50:01 -21.798306 0.143046 BFGS: 40 16:50:01 -21.807603 0.142839 BFGS: 41 16:50:01 -21.816769 0.141848 BFGS: 42 16:50:02 -21.825739 0.139971 BFGS: 43 16:50:02 -21.834447 0.137127 BFGS: 44 16:50:02 -21.842825 0.133249 BFGS: 45 16:50:02 -21.850804 0.128278 BFGS: 46 16:50:02 -21.858317 0.122164 BFGS: 47 16:50:02 -21.865296 0.114863 BFGS: 48 16:50:02 -21.871677 0.106333 BFGS: 49 16:50:02 -21.877398 0.096536 BFGS: 50 16:50:02 -21.882401 0.085432 BFGS: 51 16:50:02 -21.886631 0.072975 BFGS: 52 16:50:03 -21.890039 0.059100 BFGS: 53 16:50:03 -21.892577 0.043699 BFGS: 54 16:50:03 -21.894207 0.026553 BFGS: 55 16:50:03 -21.894893 0.007023 BFGS: 56 16:50:03 -21.894918 0.002109 BFGS: 57 16:50:03 -21.894919 0.000612 BFGS: 58 16:50:03 -21.894919 0.000119 BFGS: 59 16:50:03 -21.894919 0.000036 BFGS: 60 16:50:04 -21.894919 0.000002 BFGS: 61 16:50:04 -21.894919 0.000000 BFGS: 62 16:50:04 -21.894919 0.000000 Minimization converged after 62 steps. Maximum force component: 4.1325153982259714e-10 eV/Angstrom Maximum stress component: 1.6238825085431957e-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] [0.00000000e+00 0.00000000e+00 6.68396442e-01] [2.01153569e-33 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([[2.858077442009418, 1.2506514063221937e-35, -6.755855449565764e-32], [1.247006058633753e-35, 2.85807744200941, -1.7965287213644775e-16], [-5.556908968991335e-31, -4.759934628660953e-16, 12.333428932493192]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.92655991e-33 -1.59489330e-26 4.13251540e-10] [-2.20178275e-33 1.59489330e-26 -4.13251540e-10] [ 3.02745129e-33 -1.59489330e-26 4.13251540e-10] [-3.30267414e-33 1.59489330e-26 -4.13251540e-10]] stress = [-6.76241529e-12 -6.76241529e-12 -1.62388251e-11 -2.37129592e-27 -5.24510129e-34 -7.65923081e-50] energy per atom = -3.6491531106402317 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0