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 13:45:41 -21.442781 0.7630 BFGS: 1 13:45:41 -21.474730 0.6741 BFGS: 2 13:45:41 -21.573392 0.2959 BFGS: 3 13:45:41 -21.599186 0.1643 BFGS: 4 13:45:41 -21.599835 0.1579 BFGS: 5 13:45:41 -21.602387 0.1039 BFGS: 6 13:45:41 -21.603543 0.0535 BFGS: 7 13:45:41 -21.603890 0.0270 BFGS: 8 13:45:41 -21.603961 0.0306 BFGS: 9 13:45:41 -21.604029 0.0315 BFGS: 10 13:45:41 -21.604205 0.0323 BFGS: 11 13:45:41 -21.604641 0.0361 BFGS: 12 13:45:41 -21.605847 0.0625 BFGS: 13 13:45:41 -21.608349 0.0883 BFGS: 14 13:45:41 -21.613985 0.0941 BFGS: 15 13:45:41 -21.624922 0.1079 BFGS: 16 13:45:41 -21.636945 0.1213 BFGS: 17 13:45:41 -21.645370 0.1431 BFGS: 18 13:45:41 -21.651452 0.1235 BFGS: 19 13:45:41 -21.656107 0.0769 BFGS: 20 13:45:41 -21.659133 0.0424 BFGS: 21 13:45:41 -21.660785 0.0288 BFGS: 22 13:45:41 -21.662964 0.0649 BFGS: 23 13:45:41 -21.666898 0.1007 BFGS: 24 13:45:41 -21.672496 0.1192 BFGS: 25 13:45:41 -21.679129 0.1249 BFGS: 26 13:45:41 -21.686324 0.1250 BFGS: 27 13:45:41 -21.693833 0.1240 BFGS: 28 13:45:41 -21.701547 0.1234 BFGS: 29 13:45:41 -21.709404 0.1244 BFGS: 30 13:45:41 -21.717514 0.1250 BFGS: 31 13:45:41 -21.725818 0.1266 BFGS: 32 13:45:41 -21.734332 0.1289 BFGS: 33 13:45:41 -21.743058 0.1315 BFGS: 34 13:45:41 -21.751983 0.1342 BFGS: 35 13:45:41 -21.761084 0.1368 BFGS: 36 13:45:41 -21.770323 0.1391 BFGS: 37 13:45:41 -21.779565 0.1417 BFGS: 38 13:45:41 -21.788939 0.1426 BFGS: 39 13:45:41 -21.798306 0.1430 BFGS: 40 13:45:41 -21.807603 0.1428 BFGS: 41 13:45:41 -21.816769 0.1418 BFGS: 42 13:45:41 -21.825739 0.1400 BFGS: 43 13:45:41 -21.834447 0.1371 BFGS: 44 13:45:41 -21.842825 0.1332 BFGS: 45 13:45:41 -21.850804 0.1283 BFGS: 46 13:45:41 -21.858317 0.1222 BFGS: 47 13:45:41 -21.865296 0.1149 BFGS: 48 13:45:41 -21.871677 0.1063 BFGS: 49 13:45:41 -21.877398 0.0965 BFGS: 50 13:45:41 -21.882401 0.0854 BFGS: 51 13:45:41 -21.886631 0.0730 BFGS: 52 13:45:41 -21.890039 0.0591 BFGS: 53 13:45:41 -21.892577 0.0437 BFGS: 54 13:45:41 -21.894207 0.0266 BFGS: 55 13:45:41 -21.894893 0.0070 BFGS: 56 13:45:41 -21.894918 0.0021 BFGS: 57 13:45:41 -21.894919 0.0006 BFGS: 58 13:45:41 -21.894919 0.0001 BFGS: 59 13:45:41 -21.894919 0.0000 BFGS: 60 13:45:41 -21.894919 0.0000 BFGS: 61 13:45:41 -21.894919 0.0000 BFGS: 62 13:45:41 -21.894919 0.0000 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