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 13:49:44 -208.493481 0.9800 BFGS: 1 13:49:44 -208.548187 0.9648 BFGS: 2 13:49:44 -209.303157 0.9098 BFGS: 3 13:49:44 -209.441011 0.8521 BFGS: 4 13:49:44 -209.551093 0.7929 BFGS: 5 13:49:44 -210.226181 0.7317 BFGS: 6 13:49:44 -210.299832 0.6690 BFGS: 7 13:49:44 -210.357671 0.6056 BFGS: 8 13:49:44 -210.402797 0.5418 BFGS: 9 13:49:44 -210.438355 0.4778 BFGS: 10 13:49:44 -210.467500 0.4147 BFGS: 11 13:49:44 -210.493231 0.3525 BFGS: 12 13:49:44 -210.518271 0.2929 BFGS: 13 13:49:44 -210.544338 0.2865 BFGS: 14 13:49:44 -210.572463 0.2658 BFGS: 15 13:49:44 -210.605849 3.3881 BFGS: 16 13:49:44 -210.642633 0.1389 BFGS: 17 13:49:44 -210.648375 0.1296 BFGS: 18 13:49:44 -210.667654 0.1717 BFGS: 19 13:49:44 -210.672324 0.1758 BFGS: 20 13:49:44 -210.681638 0.1564 BFGS: 21 13:49:44 -210.686684 0.1222 BFGS: 22 13:49:44 -210.690346 0.0864 BFGS: 23 13:49:44 -210.692079 0.0891 BFGS: 24 13:49:44 -210.694471 0.0865 BFGS: 25 13:49:44 -210.697234 0.0765 BFGS: 26 13:49:44 -210.699795 0.0627 BFGS: 27 13:49:44 -210.701376 0.0604 BFGS: 28 13:49:44 -210.702757 0.0695 BFGS: 29 13:49:44 -210.711833 1.0017 BFGS: 30 13:49:44 -210.705451 0.3003 BFGS: 31 13:49:44 -210.708621 1.3785 BFGS: 32 13:49:44 -210.711018 1.4596 BFGS: 33 13:49:44 -210.714336 1.2908 BFGS: 34 13:49:44 -210.717914 0.3254 BFGS: 35 13:49:44 -210.718920 0.0755 BFGS: 36 13:49:44 -210.721645 0.9589 BFGS: 37 13:49:44 -210.721910 0.6415 BFGS: 38 13:49:44 -210.722049 0.5856 BFGS: 39 13:49:44 -210.722233 0.5529 BFGS: 40 13:49:44 -210.722565 0.5573 BFGS: 41 13:49:44 -210.722833 0.6205 BFGS: 42 13:49:44 -210.722954 0.6887 BFGS: 43 13:49:44 -210.722998 0.7109 BFGS: 44 13:49:44 -210.723024 0.7343 BFGS: 45 13:49:44 -210.723042 0.7513 BFGS: 46 13:49:44 -210.723062 0.7568 BFGS: 47 13:49:44 -210.723081 0.7409 BFGS: 48 13:49:44 -210.723093 0.7109 BFGS: 49 13:49:44 -210.723098 0.6896 BFGS: 50 13:49:44 -210.723100 0.6779 BFGS: 51 13:49:44 -210.723101 0.6720 BFGS: 52 13:49:44 -210.723102 0.6693 BFGS: 53 13:49:44 -210.723102 0.6674 BFGS: 54 13:49:44 -210.723102 0.6660 BFGS: 55 13:49:44 -210.723103 0.6637 BFGS: 56 13:49:44 -210.723104 0.6617 BFGS: 57 13:49:44 -210.723105 0.6616 BFGS: 58 13:49:44 -210.723106 0.6638 BFGS: 59 13:49:44 -210.723106 0.6655 BFGS: 60 13:49:44 -210.723106 0.6662 BFGS: 61 13:49:44 -210.723106 0.6669 BFGS: 62 13:49:44 -210.723106 0.6670 BFGS: 63 13:49:44 -210.723106 0.6674 BFGS: 64 13:49:44 -210.723106 0.6678 BFGS: 65 13:49:44 -210.723106 0.6686 BFGS: 66 13:49:44 -210.723107 0.6696 BFGS: 67 13:49:44 -210.723108 0.6708 BFGS: 68 13:49:44 -210.723110 0.6718 BFGS: 69 13:49:44 -210.723117 0.6708 BFGS: 70 13:49:44 -210.723135 0.6623 BFGS: 71 13:49:44 -210.723179 0.6327 BFGS: 72 13:49:44 -210.723279 0.5528 BFGS: 73 13:49:44 -210.723462 0.3804 BFGS: 74 13:49:44 -210.723671 0.1485 BFGS: 75 13:49:44 -210.723785 0.0050 BFGS: 76 13:49:45 -210.723806 0.0229 BFGS: 77 13:49:45 -210.723808 0.0058 BFGS: 78 13:49:45 -210.723808 0.0005 BFGS: 79 13:49:45 -210.723808 0.0000 BFGS: 80 13:49:45 -210.723808 0.0000 BFGS: 81 13:49:45 -210.723808 0.0000 BFGS: 82 13:49:45 -210.723808 0.0000 Minimization converged after 82 steps. Maximum force component: 5.987974609211745e-09 eV/Angstrom Maximum stress component: 2.647228237816715e-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 8.71655396e-33] [2.71754541e-01 9.32185935e-01 0.00000000e+00] [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 1.01150340e-32] [9.32185935e-01 2.71754541e-01 0.00000000e+00] [3.91780542e-01 3.91780542e-01 0.00000000e+00] [6.08219458e-01 6.08219458e-01 9.19548550e-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 0.00000000e+00] [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 2.14561328e-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, -5.589498987367765e-35, 1.1341310334832284e-31], [-5.691772671449756e-35, 9.898936940567973, -8.006616950889165e-18], [-5.053393312577679e-32, -4.356971616957551e-18, 5.026631673849947]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.26876494e-10 2.42637953e-10 -1.96246576e-28] [ 1.26876494e-10 -2.42637953e-10 1.96254321e-28] [-2.42637953e-10 -1.26876494e-10 1.02610663e-28] [ 2.42637953e-10 1.26876494e-10 -1.02666329e-28] [ 1.26876494e-10 2.42637953e-10 -1.96211725e-28] [-1.26876494e-10 -2.42637953e-10 1.96223342e-28] [ 2.42637953e-10 -1.26876494e-10 1.02653260e-28] [-2.42637953e-10 1.26876494e-10 -1.02614536e-28] [-8.54924893e-10 -8.54924893e-10 6.91509554e-28] [ 8.54924893e-10 8.54924893e-10 -6.91509554e-28] [ 8.54924893e-10 -8.54924893e-10 6.91494065e-28] [-8.54924893e-10 8.54924893e-10 -6.91494065e-28] [-2.17446562e-09 -5.98797461e-09 4.84330516e-27] [ 2.17446562e-09 5.98797461e-09 -4.84328967e-27] [ 5.98797461e-09 -2.17446562e-09 1.75876293e-27] [-5.98797461e-09 2.17446562e-09 -1.75881714e-27] [ 2.17446562e-09 -5.98797461e-09 4.84323545e-27] [-2.17446562e-09 5.98797461e-09 -4.84328967e-27] [-5.98797461e-09 -2.17446562e-09 1.75881714e-27] [ 5.98797461e-09 2.17446562e-09 -1.75878616e-27] [-1.96015515e-10 -1.96015515e-10 8.00002828e-10] [ 1.96015515e-10 1.96015515e-10 8.00002828e-10] [ 1.96015515e-10 -1.96015515e-10 8.00002828e-10] [-1.96015515e-10 1.96015515e-10 8.00002828e-10] [ 1.96015515e-10 -1.96015515e-10 -8.00002828e-10] [-1.96015515e-10 1.96015515e-10 -8.00002828e-10] [-1.96015515e-10 -1.96015515e-10 -8.00002828e-10] [ 1.96015515e-10 1.96015515e-10 -8.00002828e-10]] stress = [-2.64722824e-10 -2.64722824e-10 -4.88565264e-11 -6.41672530e-26 2.29534621e-34 3.80265470e-50] energy per atom = -7.024126923313092 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0