element(s): ['Al', 'Pd'] AFLOW prototype label: AB5_oP24_62_c_5c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.8451', '0.3703147', '0.75421158', '0.082272996', '0.11911481', '0.2960876', '0.78786714', '0.0414814', '0.78580356', '0.33887903', '0.45906783', '0.069998985', '0.4296433', '0.31584445', '0.11759371'] model name: EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd'] representative atom coordinates = [[0.082273 0.25 0.11911481] [0.2960876 0.25 0.78786714] [0.0414814 0.25 0.78580356] [0.33887903 0.25 0.45906783] [0.06999898 0.25 0.4296433 ] [0.31584445 0.25 0.11759371]] spacegroup = 62 cell = [[10.8451, 0, 0], [0, 4.0161, 0], [0, 0, 8.1795]] ========================================= Step Time Energy fmax BFGS: 0 09:25:34 -87.870220 1.5085 BFGS: 1 09:25:34 -88.284637 1.3946 BFGS: 2 09:25:34 -89.043990 1.1327 BFGS: 3 09:25:34 -89.556915 0.8657 BFGS: 4 09:25:34 -89.846170 0.5983 BFGS: 5 09:25:34 -89.961043 0.5259 BFGS: 6 09:25:34 -90.015706 0.5010 BFGS: 7 09:25:34 -90.199312 0.4156 BFGS: 8 09:25:34 -90.324954 0.5245 BFGS: 9 09:25:34 -90.381901 0.5509 BFGS: 10 09:25:34 -90.468732 0.4874 BFGS: 11 09:25:34 -90.557481 0.4354 BFGS: 12 09:25:34 -90.637079 0.3397 BFGS: 13 09:25:34 -90.676913 0.2614 BFGS: 14 09:25:34 -90.699524 0.2889 BFGS: 15 09:25:34 -90.723490 0.2718 BFGS: 16 09:25:34 -90.760573 0.3419 BFGS: 17 09:25:34 -90.794218 0.4153 BFGS: 18 09:25:34 -90.821413 0.3908 BFGS: 19 09:25:34 -90.846754 0.3158 BFGS: 20 09:25:34 -90.881795 0.2776 BFGS: 21 09:25:34 -90.921226 0.2571 BFGS: 22 09:25:34 -90.957598 0.2226 BFGS: 23 09:25:34 -90.972010 0.2056 BFGS: 24 09:25:34 -90.979470 0.1929 BFGS: 25 09:25:34 -90.988508 0.1775 BFGS: 26 09:25:34 -91.001568 0.1562 BFGS: 27 09:25:34 -91.013007 0.1538 BFGS: 28 09:25:34 -91.018727 0.1461 BFGS: 29 09:25:34 -91.021751 0.1356 BFGS: 30 09:25:34 -91.025902 0.1299 BFGS: 31 09:25:34 -91.033388 0.1303 BFGS: 32 09:25:34 -91.041971 0.1259 BFGS: 33 09:25:34 -91.049329 0.0956 BFGS: 34 09:25:34 -91.053056 0.1046 BFGS: 35 09:25:34 -91.055346 0.1091 BFGS: 36 09:25:34 -91.058493 0.1097 BFGS: 37 09:25:34 -91.061745 0.1062 BFGS: 38 09:25:35 -91.063912 0.1004 BFGS: 39 09:25:35 -91.064975 0.0952 BFGS: 40 09:25:35 -91.066019 0.0891 BFGS: 41 09:25:35 -91.067814 0.0778 BFGS: 42 09:25:35 -91.070142 0.0617 BFGS: 43 09:25:35 -91.072241 0.0575 BFGS: 44 09:25:35 -91.073774 0.0686 BFGS: 45 09:25:35 -91.075256 0.0672 BFGS: 46 09:25:35 -91.077176 0.0603 BFGS: 47 09:25:35 -91.079243 0.0656 BFGS: 48 09:25:35 -91.080516 0.0690 BFGS: 49 09:25:35 -91.081019 0.0695 BFGS: 50 09:25:35 -91.081417 0.0686 BFGS: 51 09:25:35 -91.082247 0.0651 BFGS: 52 09:25:35 -91.083889 0.0563 BFGS: 53 09:25:35 -91.086146 0.0593 BFGS: 54 09:25:35 -91.088244 0.0459 BFGS: 55 09:25:35 -91.089805 0.0426 BFGS: 56 09:25:35 -91.090167 0.0389 BFGS: 57 09:25:35 -91.090432 0.0313 BFGS: 58 09:25:35 -91.090671 0.0211 BFGS: 59 09:25:35 -91.090900 0.0145 BFGS: 60 09:25:35 -91.090990 0.0101 BFGS: 61 09:25:35 -91.091017 0.0077 BFGS: 62 09:25:35 -91.091033 0.0073 BFGS: 63 09:25:35 -91.091054 0.0051 BFGS: 64 09:25:35 -91.091065 0.0021 BFGS: 65 09:25:35 -91.091068 0.0020 BFGS: 66 09:25:35 -91.091069 0.0020 BFGS: 67 09:25:35 -91.091069 0.0020 BFGS: 68 09:25:35 -91.091070 0.0019 BFGS: 69 09:25:35 -91.091071 0.0017 BFGS: 70 09:25:35 -91.091071 0.0015 BFGS: 71 09:25:35 -91.091071 0.0015 BFGS: 72 09:25:35 -91.091072 0.0014 BFGS: 73 09:25:35 -91.091073 0.0012 BFGS: 74 09:25:35 -91.091074 0.0014 BFGS: 75 09:25:35 -91.091076 0.0012 BFGS: 76 09:25:35 -91.091077 0.0006 BFGS: 77 09:25:35 -91.091077 0.0001 BFGS: 78 09:25:35 -91.091077 0.0000 BFGS: 79 09:25:35 -91.091077 0.0000 BFGS: 80 09:25:35 -91.091077 0.0000 BFGS: 81 09:25:35 -91.091077 0.0000 BFGS: 82 09:25:35 -91.091077 0.0000 BFGS: 83 09:25:35 -91.091077 0.0000 Minimization converged after 83 steps. Maximum force component: 4.005765454112082e-09 eV/Angstrom Maximum stress component: 1.7918502684247346e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd'] basis = [[0.05977893 0.25 0.07846227] [0.44022107 0.75 0.57846227] [0.94022107 0.75 0.92153773] [0.55977893 0.25 0.42153773] [0.31410499 0.25 0.74600653] [0.18589501 0.75 0.24600653] [0.68589501 0.75 0.25399347] [0.81410499 0.25 0.75399347] [0.06848308 0.25 0.7394019 ] [0.43151692 0.75 0.2394019 ] [0.93151692 0.75 0.2605981 ] [0.56848308 0.25 0.7605981 ] [0.30400387 0.25 0.40644872] [0.19599613 0.75 0.90644872] [0.69599613 0.75 0.59355128] [0.80400387 0.25 0.09355128] [0.06024378 0.25 0.41558262] [0.43975622 0.75 0.91558262] [0.93975622 0.75 0.58441738] [0.56024378 0.25 0.08441738] [0.31346848 0.25 0.07661694] [0.18653152 0.75 0.57661694] [0.68653152 0.75 0.92338306] [0.81346848 0.25 0.42338306]] cellpar = Cell([[11.115451615373882, 8.729900133408093e-36, 0.0], [-1.0800353587942065e-37, 3.9119550811896, 0.0], [0.0, 0.0, 8.333815953921295]]) forces = [[ 2.42768611e-09 -1.56710350e-31 3.89027320e-09] [-2.42768611e-09 1.92874277e-31 3.89027320e-09] [-2.42768611e-09 9.64371383e-32 -3.89027320e-09] [ 2.42768611e-09 9.64371383e-32 -3.89027320e-09] [ 7.54606804e-10 1.92874277e-31 1.03469301e-10] [-7.54606804e-10 -5.92656265e-46 1.03469301e-10] [-7.54606804e-10 -1.86846956e-31 -1.03469301e-10] [ 7.54606804e-10 5.92656265e-46 -1.03469301e-10] [ 4.00576545e-09 1.92874277e-31 2.69303922e-09] [-4.00576545e-09 -3.14606492e-45 2.69303922e-09] [-4.00576545e-09 2.41092846e-32 -2.69303922e-09] [ 4.00576545e-09 1.92874277e-31 -2.69303922e-09] [ 2.85557208e-09 3.85748553e-31 -3.57969505e-09] [-2.85557208e-09 2.59174809e-31 -3.57969505e-09] [-2.85557208e-09 -2.24272121e-45 3.57969505e-09] [ 2.85557208e-09 1.92874277e-31 3.57969505e-09] [ 1.72920959e-09 -1.92874277e-31 6.68592362e-10] [-1.72920959e-09 1.92874277e-31 6.68592362e-10] [-1.72920959e-09 1.92874277e-31 -6.68592362e-10] [ 1.72920959e-09 -9.64371383e-32 -6.68592362e-10] [ 3.06098280e-09 2.40404754e-45 -4.03050953e-11] [-3.06098280e-09 -9.64371383e-32 -4.03050953e-11] [-3.06098280e-09 -7.23278537e-32 4.03050953e-11] [ 3.06098280e-09 1.44655707e-31 4.03050953e-11]] stress = [-1.11437143e-11 5.88608292e-11 1.79185027e-10 0.00000000e+00 0.00000000e+00 4.53544046e-33] energy per atom = -3.7954615472926725 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0