element(s): ['Al', 'Nb'] AFLOW prototype label: AB2_tP30_136_ai_fij Parameter names: ['a', 'c/a', 'x2', 'x3', 'y3', 'x4', 'y4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.0244', '0.52055983', '0.39689091', '0.73857057', '0.066596546', '0.87161424', '0.53543895', '0.81817126', '0.7479355'] model name: EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Nb', 'Nb', 'Nb'] representative atom coordinates = [[0. 0. 0. ] [0.73857057 0.06659655 0. ] [0.39689091 0.39689091 0. ] [0.87161424 0.53543895 0. ] [0.81817126 0.81817126 0.7479355 ]] spacegroup = 136 cell = [[10.0244, 0, 0], [0, 10.0244, 0], [0, 0, 5.2183]] ========================================= Step Time Energy fmax BFGS: 0 12:12:45 -208.493481 0.979952 BFGS: 1 12:12:45 -208.548187 0.964796 BFGS: 2 12:12:46 -209.303157 0.909763 BFGS: 3 12:12:46 -209.441011 0.852126 BFGS: 4 12:12:46 -209.551093 0.792942 BFGS: 5 12:12:46 -210.226181 0.731747 BFGS: 6 12:12:46 -210.299832 0.669001 BFGS: 7 12:12:46 -210.357671 0.605648 BFGS: 8 12:12:46 -210.402797 0.541824 BFGS: 9 12:12:46 -210.438355 0.477843 BFGS: 10 12:12:46 -210.467500 0.414670 BFGS: 11 12:12:46 -210.493231 0.352489 BFGS: 12 12:12:46 -210.518271 0.292926 BFGS: 13 12:12:46 -210.544338 0.286469 BFGS: 14 12:12:46 -210.572463 0.265832 BFGS: 15 12:12:46 -210.605849 3.388118 BFGS: 16 12:12:46 -210.642633 0.138870 BFGS: 17 12:12:46 -210.648375 0.129608 BFGS: 18 12:12:46 -210.667654 0.171717 BFGS: 19 12:12:46 -210.672324 0.175841 BFGS: 20 12:12:46 -210.681638 0.156433 BFGS: 21 12:12:46 -210.686684 0.122209 BFGS: 22 12:12:46 -210.690346 0.086384 BFGS: 23 12:12:46 -210.692079 0.089144 BFGS: 24 12:12:46 -210.694471 0.086481 BFGS: 25 12:12:46 -210.697234 0.076519 BFGS: 26 12:12:46 -210.699795 0.062667 BFGS: 27 12:12:46 -210.701376 0.060389 BFGS: 28 12:12:46 -210.702757 0.069543 BFGS: 29 12:12:46 -210.711833 1.001722 BFGS: 30 12:12:46 -210.705451 0.300315 BFGS: 31 12:12:46 -210.708621 1.378462 BFGS: 32 12:12:46 -210.711018 1.459572 BFGS: 33 12:12:46 -210.714336 1.290770 BFGS: 34 12:12:46 -210.717914 0.325449 BFGS: 35 12:12:46 -210.718920 0.075523 BFGS: 36 12:12:46 -210.721645 0.958907 BFGS: 37 12:12:46 -210.721910 0.641481 BFGS: 38 12:12:46 -210.722049 0.585567 BFGS: 39 12:12:46 -210.722233 0.552865 BFGS: 40 12:12:46 -210.722565 0.557296 BFGS: 41 12:12:46 -210.722833 0.620487 BFGS: 42 12:12:46 -210.722954 0.688712 BFGS: 43 12:12:46 -210.722998 0.710889 BFGS: 44 12:12:46 -210.723024 0.734343 BFGS: 45 12:12:46 -210.723042 0.751266 BFGS: 46 12:12:46 -210.723062 0.756836 BFGS: 47 12:12:46 -210.723081 0.740888 BFGS: 48 12:12:46 -210.723093 0.710910 BFGS: 49 12:12:46 -210.723098 0.689554 BFGS: 50 12:12:46 -210.723100 0.677887 BFGS: 51 12:12:46 -210.723101 0.672039 BFGS: 52 12:12:46 -210.723102 0.669327 BFGS: 53 12:12:46 -210.723102 0.667369 BFGS: 54 12:12:46 -210.723102 0.666023 BFGS: 55 12:12:46 -210.723103 0.663674 BFGS: 56 12:12:46 -210.723104 0.661738 BFGS: 57 12:12:46 -210.723105 0.661615 BFGS: 58 12:12:46 -210.723106 0.663773 BFGS: 59 12:12:46 -210.723106 0.665515 BFGS: 60 12:12:46 -210.723106 0.666197 BFGS: 61 12:12:46 -210.723106 0.666939 BFGS: 62 12:12:46 -210.723106 0.666982 BFGS: 63 12:12:46 -210.723106 0.667447 BFGS: 64 12:12:47 -210.723106 0.667838 BFGS: 65 12:12:47 -210.723106 0.668601 BFGS: 66 12:12:47 -210.723107 0.669568 BFGS: 67 12:12:47 -210.723108 0.670819 BFGS: 68 12:12:47 -210.723110 0.671836 BFGS: 69 12:12:47 -210.723117 0.670814 BFGS: 70 12:12:47 -210.723135 0.662318 BFGS: 71 12:12:47 -210.723179 0.632698 BFGS: 72 12:12:47 -210.723279 0.552763 BFGS: 73 12:12:47 -210.723462 0.380396 BFGS: 74 12:12:47 -210.723671 0.148479 BFGS: 75 12:12:47 -210.723785 0.004954 BFGS: 76 12:12:47 -210.723806 0.022851 BFGS: 77 12:12:47 -210.723808 0.005799 BFGS: 78 12:12:47 -210.723808 0.000487 BFGS: 79 12:12:47 -210.723808 0.000013 BFGS: 80 12:12:47 -210.723808 0.000000 BFGS: 81 12:12:47 -210.723808 0.000000 BFGS: 82 12:12:47 -210.723808 0.000000 Minimization converged after 82 steps. Maximum force component: 5.98823809570999e-09 eV/Angstrom Maximum stress component: 2.647337200094444e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [7.28245459e-01 6.78140653e-02 0.00000000e+00] [2.71754541e-01 9.32185935e-01 1.04215502e-32] [4.32185935e-01 2.28245459e-01 5.00000000e-01] [5.67814065e-01 7.71754541e-01 5.00000000e-01] [7.71754541e-01 5.67814065e-01 5.00000000e-01] [2.28245459e-01 4.32185935e-01 5.00000000e-01] [6.78140653e-02 7.28245459e-01 0.00000000e+00] [9.32185935e-01 2.71754541e-01 1.75480515e-32] [3.91780542e-01 3.91780542e-01 0.00000000e+00] [6.08219458e-01 6.08219458e-01 4.59774275e-33] [1.08219458e-01 8.91780542e-01 5.00000000e-01] [8.91780542e-01 1.08219458e-01 5.00000000e-01] [8.65789887e-01 5.39066893e-01 0.00000000e+00] [1.34210113e-01 4.60933107e-01 7.81616267e-33] [9.60933107e-01 3.65789887e-01 5.00000000e-01] [3.90668934e-02 6.34210113e-01 5.00000000e-01] [6.34210113e-01 3.90668934e-02 5.00000000e-01] [3.65789887e-01 9.60933107e-01 5.00000000e-01] [5.39066893e-01 8.65789887e-01 5.82380748e-33] [4.60933107e-01 1.34210113e-01 0.00000000e+00] [8.21074351e-01 8.21074351e-01 7.47299772e-01] [1.78925649e-01 1.78925649e-01 7.47299772e-01] [6.78925649e-01 3.21074351e-01 2.47299772e-01] [3.21074351e-01 6.78925649e-01 2.47299772e-01] [6.78925649e-01 3.21074351e-01 7.52700228e-01] [3.21074351e-01 6.78925649e-01 7.52700228e-01] [8.21074351e-01 8.21074351e-01 2.52700228e-01] [1.78925649e-01 1.78925649e-01 2.52700228e-01]] cellpar = Cell([[9.89893694056797, -8.080576029484707e-36, -5.174334008565681e-32], [-9.50590082972683e-36, 9.898936940567971, 1.0206765746031299e-17], [1.0914496287902405e-31, 5.421018994616432e-18, 5.0266316738499475]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.26886241e-10 2.42642105e-10 2.50193393e-28] [ 1.26886241e-10 -2.42642105e-10 -2.50203074e-28] [-2.42642105e-10 -1.26886241e-10 -1.30824298e-28] [ 2.42642105e-10 1.26886241e-10 1.30824298e-28] [ 1.26886241e-10 2.42642105e-10 2.50210819e-28] [-1.26886241e-10 -2.42642105e-10 -2.50175967e-28] [ 2.42642105e-10 -1.26886241e-10 -1.30824298e-28] [-2.42642105e-10 1.26886241e-10 1.30828170e-28] [-8.54936145e-10 -8.54936145e-10 -8.81533846e-28] [ 8.54936145e-10 8.54936145e-10 8.81498995e-28] [ 8.54936145e-10 -8.54936145e-10 -8.81522229e-28] [-8.54936145e-10 8.54936145e-10 8.81526101e-28] [-2.17454639e-09 -5.98823810e-09 -6.17444850e-27] [ 2.17454639e-09 5.98823810e-09 6.17443205e-27] [ 5.98823810e-09 -2.17454639e-09 -2.24216861e-27] [-5.98823810e-09 2.17454639e-09 2.24217054e-27] [ 2.17454639e-09 -5.98823810e-09 -6.17443979e-27] [-2.17454639e-09 5.98823810e-09 6.17444560e-27] [-5.98823810e-09 -2.17454639e-09 -2.24216861e-27] [ 5.98823810e-09 2.17454639e-09 2.24216667e-27] [-1.96028088e-10 -1.96028088e-10 8.00010343e-10] [ 1.96028088e-10 1.96028088e-10 8.00010343e-10] [ 1.96028088e-10 -1.96028088e-10 8.00010343e-10] [-1.96028088e-10 1.96028088e-10 8.00010343e-10] [ 1.96028088e-10 -1.96028088e-10 -8.00010343e-10] [-1.96028088e-10 1.96028088e-10 -8.00010343e-10] [-1.96028088e-10 -1.96028088e-10 -8.00010343e-10] [ 1.96028088e-10 1.96028088e-10 -8.00010343e-10]] stress = [-2.64733720e-10 -2.64733720e-10 -4.88563808e-11 5.50041035e-26 3.71574673e-34 1.28628741e-51] energy per atom = -7.024126923313094 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0