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 16:11:18 -87.870220 1.508488 BFGS: 1 16:11:18 -88.284637 1.394607 BFGS: 2 16:11:18 -89.043990 1.132745 BFGS: 3 16:11:18 -89.556915 0.865736 BFGS: 4 16:11:18 -89.846170 0.598348 BFGS: 5 16:11:18 -89.961043 0.525851 BFGS: 6 16:11:18 -90.015706 0.501019 BFGS: 7 16:11:18 -90.199312 0.415643 BFGS: 8 16:11:18 -90.324954 0.524468 BFGS: 9 16:11:18 -90.381901 0.550910 BFGS: 10 16:11:18 -90.468732 0.487365 BFGS: 11 16:11:18 -90.557481 0.435385 BFGS: 12 16:11:18 -90.637079 0.339712 BFGS: 13 16:11:18 -90.676913 0.261367 BFGS: 14 16:11:18 -90.699524 0.288920 BFGS: 15 16:11:18 -90.723490 0.271844 BFGS: 16 16:11:18 -90.760573 0.341934 BFGS: 17 16:11:18 -90.794218 0.415319 BFGS: 18 16:11:19 -90.821413 0.390789 BFGS: 19 16:11:19 -90.846754 0.315809 BFGS: 20 16:11:19 -90.881795 0.277585 BFGS: 21 16:11:19 -90.921226 0.257123 BFGS: 22 16:11:19 -90.957598 0.222602 BFGS: 23 16:11:19 -90.972010 0.205631 BFGS: 24 16:11:19 -90.979470 0.192911 BFGS: 25 16:11:19 -90.988508 0.177534 BFGS: 26 16:11:19 -91.001568 0.156156 BFGS: 27 16:11:19 -91.013007 0.153758 BFGS: 28 16:11:19 -91.018727 0.146087 BFGS: 29 16:11:19 -91.021751 0.135638 BFGS: 30 16:11:19 -91.025902 0.129879 BFGS: 31 16:11:19 -91.033388 0.130267 BFGS: 32 16:11:19 -91.041971 0.125868 BFGS: 33 16:11:19 -91.049329 0.095568 BFGS: 34 16:11:19 -91.053056 0.104594 BFGS: 35 16:11:19 -91.055346 0.109122 BFGS: 36 16:11:19 -91.058493 0.109660 BFGS: 37 16:11:19 -91.061745 0.106186 BFGS: 38 16:11:19 -91.063912 0.100357 BFGS: 39 16:11:19 -91.064975 0.095160 BFGS: 40 16:11:19 -91.066019 0.089091 BFGS: 41 16:11:19 -91.067814 0.077776 BFGS: 42 16:11:19 -91.070142 0.061666 BFGS: 43 16:11:19 -91.072241 0.057548 BFGS: 44 16:11:19 -91.073774 0.068590 BFGS: 45 16:11:19 -91.075256 0.067233 BFGS: 46 16:11:19 -91.077176 0.060349 BFGS: 47 16:11:19 -91.079243 0.065557 BFGS: 48 16:11:19 -91.080516 0.068974 BFGS: 49 16:11:19 -91.081019 0.069490 BFGS: 50 16:11:19 -91.081417 0.068566 BFGS: 51 16:11:19 -91.082247 0.065111 BFGS: 52 16:11:19 -91.083889 0.056270 BFGS: 53 16:11:19 -91.086146 0.059346 BFGS: 54 16:11:19 -91.088244 0.045869 BFGS: 55 16:11:19 -91.089805 0.042580 BFGS: 56 16:11:19 -91.090167 0.038919 BFGS: 57 16:11:19 -91.090432 0.031287 BFGS: 58 16:11:19 -91.090671 0.021117 BFGS: 59 16:11:19 -91.090900 0.014481 BFGS: 60 16:11:19 -91.090990 0.010110 BFGS: 61 16:11:19 -91.091017 0.007713 BFGS: 62 16:11:19 -91.091033 0.007299 BFGS: 63 16:11:19 -91.091054 0.005140 BFGS: 64 16:11:19 -91.091065 0.002106 BFGS: 65 16:11:19 -91.091068 0.001963 BFGS: 66 16:11:19 -91.091069 0.001983 BFGS: 67 16:11:19 -91.091069 0.001959 BFGS: 68 16:11:19 -91.091070 0.001864 BFGS: 69 16:11:19 -91.091071 0.001703 BFGS: 70 16:11:20 -91.091071 0.001547 BFGS: 71 16:11:20 -91.091071 0.001452 BFGS: 72 16:11:20 -91.091072 0.001353 BFGS: 73 16:11:20 -91.091073 0.001153 BFGS: 74 16:11:20 -91.091074 0.001384 BFGS: 75 16:11:20 -91.091076 0.001212 BFGS: 76 16:11:20 -91.091077 0.000603 BFGS: 77 16:11:20 -91.091077 0.000142 BFGS: 78 16:11:20 -91.091077 0.000010 BFGS: 79 16:11:20 -91.091077 0.000001 BFGS: 80 16:11:20 -91.091077 0.000000 BFGS: 81 16:11:20 -91.091077 0.000000 BFGS: 82 16:11:20 -91.091077 0.000000 BFGS: 83 16:11:20 -91.091077 0.000000 Minimization converged after 83 steps. Maximum force component: 4.005769254899689e-09 eV/Angstrom Maximum stress component: 1.7918501091126598e-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([[11.115451615373873, -3.908943344921068e-36, 0.0], [2.1211580810073002e-35, 3.9119550811896016, 0.0], [0.0, 0.0, 8.333815953921295]]) forces = [[ 2.42769116e-09 7.23278537e-32 3.89027254e-09] [-2.42769116e-09 -1.20546423e-32 3.89027254e-09] [-2.42769116e-09 8.53740137e-46 -3.89027254e-09] [ 2.42769116e-09 -8.53740137e-46 -3.89027254e-09] [ 7.54604930e-10 -2.65370047e-46 1.03481760e-10] [-7.54604930e-10 2.65370047e-46 1.03481760e-10] [-7.54604930e-10 2.65370047e-46 -1.03481760e-10] [ 7.54604930e-10 -2.65370047e-46 -1.03481760e-10] [ 4.00576925e-09 -1.40869895e-45 2.69303528e-09] [-4.00576925e-09 1.40869895e-45 2.69303528e-09] [-4.00576925e-09 -2.41092846e-32 -2.69303528e-09] [ 4.00576925e-09 -2.41092846e-32 -2.69303528e-09] [ 2.85558548e-09 3.85748553e-31 -3.57969372e-09] [-2.85558548e-09 1.00421668e-45 -3.57969372e-09] [-2.85558548e-09 -1.80819634e-31 3.57969372e-09] [ 2.85558548e-09 1.44655707e-31 3.57969372e-09] [ 1.72920038e-09 -4.82185692e-31 6.68590095e-10] [-1.72920038e-09 9.64371383e-32 6.68590095e-10] [-1.72920038e-09 -3.85748553e-31 -6.68590095e-10] [ 1.72920038e-09 7.71497107e-31 -6.68590095e-10] [ 3.06097466e-09 1.92874277e-31 -4.03170236e-11] [-3.06097466e-09 2.89311415e-31 -4.03170236e-11] [-3.06097466e-09 -1.92874277e-31 4.03170236e-11] [ 3.06097466e-09 1.20546423e-31 4.03170236e-11]] stress = [-1.11445794e-11 5.88603504e-11 1.79185011e-10 0.00000000e+00 0.00000000e+00 1.13386012e-33] energy per atom = -3.795461547292671 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0