element(s): ['Al', 'Ni', 'Ti'] AFLOW prototype label: A16B7C6_cF116_225_2f_ad_e Parameter names: ['a', 'x3', 'x4', 'x5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.8418', '0.68218994', '0.88117634', '0.66401866'] model name: MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Ni', 'Ni', 'Ti'] representative atom coordinates = [[0.88117634 0.88117634 0.88117634] [0.66401866 0.66401866 0.66401866] [0. 0. 0. ] [0. 0.25 0.25 ] [0.68218994 0. 0. ]] spacegroup = 225 cell = [[11.8418, 0, 0], [0, 11.8418, 0], [0, 0, 11.8418]] ========================================= Step Time Energy fmax BFGS: 0 13:24:46 -500.941387 0.7993 BFGS: 1 13:24:46 -501.331296 0.6513 BFGS: 2 13:24:47 -501.896826 0.2930 BFGS: 3 13:24:48 -501.961409 0.2897 BFGS: 4 13:24:48 -502.049137 0.2802 BFGS: 5 13:24:49 -502.053593 0.2784 BFGS: 6 13:24:50 -502.089224 0.2599 BFGS: 7 13:24:50 -502.114576 0.2422 BFGS: 8 13:24:51 -502.136749 0.2249 BFGS: 9 13:24:51 -502.158553 0.2078 BFGS: 10 13:24:52 -502.180967 0.1907 BFGS: 11 13:24:53 -502.204144 0.1737 BFGS: 12 13:24:54 -502.227894 0.1671 BFGS: 13 13:24:54 -502.251880 0.1587 BFGS: 14 13:24:55 -502.275678 0.1479 BFGS: 15 13:24:55 -502.298808 0.1350 BFGS: 16 13:24:56 -502.320746 0.1223 BFGS: 17 13:24:56 -502.340939 0.1123 BFGS: 18 13:24:57 -502.358817 0.0987 BFGS: 19 13:24:57 -502.373788 0.0815 BFGS: 20 13:24:58 -502.385224 0.0604 BFGS: 21 13:24:59 -502.392392 0.0347 BFGS: 22 13:25:00 -502.394340 0.0100 BFGS: 23 13:25:00 -502.394417 0.0063 BFGS: 24 13:25:01 -502.394489 0.0002 BFGS: 25 13:25:02 -502.394489 0.0000 BFGS: 26 13:25:02 -502.394489 0.0000 BFGS: 27 13:25:03 -502.394489 0.0000 BFGS: 28 13:25:03 -502.394489 0.0000 BFGS: 29 13:25:04 -502.394489 0.0000 Minimization converged after 29 steps. Maximum force component: 8.368335529737596e-10 eV/Angstrom Maximum stress component: 9.314556905000998e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.88442453 0.88442453 0.88442453] [0.11557547 0.11557547 0.88442453] [0.11557547 0.88442453 0.11557547] [0.88442453 0.11557547 0.11557547] [0.88442453 0.88442453 0.11557547] [0.11557547 0.11557547 0.11557547] [0.88442453 0.11557547 0.88442453] [0.11557547 0.88442453 0.88442453] [0.88442453 0.38442453 0.38442453] [0.11557547 0.61557547 0.38442453] [0.11557547 0.38442453 0.61557547] [0.88442453 0.61557547 0.61557547] [0.88442453 0.38442453 0.61557547] [0.11557547 0.61557547 0.61557547] [0.88442453 0.61557547 0.38442453] [0.11557547 0.38442453 0.38442453] [0.38442453 0.88442453 0.38442453] [0.61557547 0.11557547 0.38442453] [0.61557547 0.88442453 0.61557547] [0.38442453 0.11557547 0.61557547] [0.38442453 0.88442453 0.61557547] [0.61557547 0.11557547 0.61557547] [0.38442453 0.11557547 0.38442453] [0.61557547 0.88442453 0.38442453] [0.38442453 0.38442453 0.88442453] [0.61557547 0.61557547 0.88442453] [0.61557547 0.38442453 0.11557547] [0.38442453 0.61557547 0.11557547] [0.38442453 0.38442453 0.11557547] [0.61557547 0.61557547 0.11557547] [0.38442453 0.61557547 0.88442453] [0.61557547 0.38442453 0.88442453] [0.66474784 0.66474784 0.66474784] [0.33525216 0.33525216 0.66474784] [0.33525216 0.66474784 0.33525216] [0.66474784 0.33525216 0.33525216] [0.66474784 0.66474784 0.33525216] [0.33525216 0.33525216 0.33525216] [0.66474784 0.33525216 0.66474784] [0.33525216 0.66474784 0.66474784] [0.66474784 0.16474784 0.16474784] [0.33525216 0.83525216 0.16474784] [0.33525216 0.16474784 0.83525216] [0.66474784 0.83525216 0.83525216] [0.66474784 0.16474784 0.83525216] [0.33525216 0.83525216 0.83525216] [0.66474784 0.83525216 0.16474784] [0.33525216 0.16474784 0.16474784] [0.16474784 0.66474784 0.16474784] [0.83525216 0.33525216 0.16474784] [0.83525216 0.66474784 0.83525216] [0.16474784 0.33525216 0.83525216] [0.16474784 0.66474784 0.83525216] [0.83525216 0.33525216 0.83525216] [0.16474784 0.33525216 0.16474784] [0.83525216 0.66474784 0.16474784] [0.16474784 0.16474784 0.66474784] [0.83525216 0.83525216 0.66474784] [0.83525216 0.16474784 0.33525216] [0.16474784 0.83525216 0.33525216] [0.16474784 0.16474784 0.33525216] [0.83525216 0.83525216 0.33525216] [0.16474784 0.83525216 0.66474784] [0.83525216 0.16474784 0.66474784] [1. 1. 1. ] [1. 0.5 0.5 ] [0.5 1. 0.5 ] [0.5 0.5 1. ] [1. 0.25 0.25 ] [1. 0.75 0.25 ] [1. 0.25 0.75 ] [1. 0.75 0.75 ] [0.25 1. 0.25 ] [0.25 1. 0.75 ] [0.75 1. 0.25 ] [0.75 1. 0.75 ] [0.25 0.25 1. ] [0.75 0.25 1. ] [0.25 0.75 1. ] [0.75 0.75 1. ] [0.25 0.5 0.75 ] [0.25 0.5 0.25 ] [0.75 0.5 0.75 ] [0.75 0.5 0.25 ] [0.25 0.75 0.5 ] [0.75 0.75 0.5 ] [0.25 0.25 0.5 ] [0.75 0.25 0.5 ] [0.5 0.25 0.75 ] [0.5 0.75 0.75 ] [0.5 0.25 0.25 ] [0.5 0.75 0.25 ] [0.68456702 1. 1. ] [0.31543298 1. 1. ] [1. 0.68456702 1. ] [1. 0.31543298 1. ] [1. 1. 0.68456702] [1. 1. 0.31543298] [0.68456702 0.5 0.5 ] [0.31543298 0.5 0.5 ] [1. 0.18456702 0.5 ] [1. 0.81543298 0.5 ] [1. 0.5 0.18456702] [1. 0.5 0.81543298] [0.18456702 1. 0.5 ] [0.81543298 1. 0.5 ] [0.5 0.68456702 0.5 ] [0.5 0.31543298 0.5 ] [0.5 1. 0.18456702] [0.5 1. 0.81543298] [0.18456702 0.5 1. ] [0.81543298 0.5 1. ] [0.5 0.18456702 1. ] [0.5 0.81543298 1. ] [0.5 0.5 0.68456702] [0.5 0.5 0.31543298]] cellpar = Cell([[11.931283282540587, 4.414736340588031e-32, -1.5578753649509045e-32], [3.9389460177268255e-32, 11.931283282540587, -9.656433966944405e-19], [5.988738025866284e-33, -9.656433966944922e-19, 11.931283282540587]]) forces = [[ 2.59864478e-10 2.59864478e-10 2.59864478e-10] [-2.59864478e-10 -2.59864478e-10 2.59864478e-10] [-2.59864478e-10 2.59864478e-10 -2.59864478e-10] [ 2.59864478e-10 -2.59864478e-10 -2.59864478e-10] [ 2.59864478e-10 2.59864478e-10 -2.59864478e-10] [-2.59864478e-10 -2.59864478e-10 -2.59864478e-10] [ 2.59864478e-10 -2.59864478e-10 2.59864478e-10] [-2.59864478e-10 2.59864478e-10 2.59864478e-10] [ 2.59864478e-10 2.59864478e-10 2.59864478e-10] [-2.59864478e-10 -2.59864478e-10 2.59864478e-10] [-2.59864478e-10 2.59864478e-10 -2.59864478e-10] [ 2.59864478e-10 -2.59864478e-10 -2.59864478e-10] [ 2.59864478e-10 2.59864478e-10 -2.59864478e-10] [-2.59864478e-10 -2.59864478e-10 -2.59864478e-10] [ 2.59864478e-10 -2.59864478e-10 2.59864478e-10] [-2.59864478e-10 2.59864478e-10 2.59864478e-10] [ 2.59864478e-10 2.59864478e-10 2.59864478e-10] [-2.59864478e-10 -2.59864478e-10 2.59864478e-10] [-2.59864478e-10 2.59864478e-10 -2.59864478e-10] [ 2.59864478e-10 -2.59864478e-10 -2.59864478e-10] [ 2.59864478e-10 2.59864478e-10 -2.59864478e-10] [-2.59864478e-10 -2.59864478e-10 -2.59864478e-10] [ 2.59864478e-10 -2.59864478e-10 2.59864478e-10] [-2.59864478e-10 2.59864478e-10 2.59864478e-10] [ 2.59864478e-10 2.59864478e-10 2.59864478e-10] [-2.59864478e-10 -2.59864478e-10 2.59864478e-10] [-2.59864478e-10 2.59864478e-10 -2.59864478e-10] [ 2.59864478e-10 -2.59864478e-10 -2.59864478e-10] [ 2.59864478e-10 2.59864478e-10 -2.59864478e-10] [-2.59864478e-10 -2.59864478e-10 -2.59864478e-10] [ 2.59864478e-10 -2.59864478e-10 2.59864478e-10] [-2.59864478e-10 2.59864478e-10 2.59864478e-10] [-5.07064351e-10 -5.07064351e-10 -5.07064351e-10] [ 5.07064351e-10 5.07064351e-10 -5.07064351e-10] [ 5.07064351e-10 -5.07064351e-10 5.07064351e-10] [-5.07064351e-10 5.07064351e-10 5.07064351e-10] [-5.07064351e-10 -5.07064351e-10 5.07064351e-10] [ 5.07064351e-10 5.07064351e-10 5.07064351e-10] [-5.07064351e-10 5.07064351e-10 -5.07064351e-10] [ 5.07064351e-10 -5.07064351e-10 -5.07064351e-10] [-5.07064351e-10 -5.07064351e-10 -5.07064351e-10] [ 5.07064351e-10 5.07064351e-10 -5.07064351e-10] [ 5.07064351e-10 -5.07064351e-10 5.07064351e-10] [-5.07064351e-10 5.07064351e-10 5.07064351e-10] [-5.07064351e-10 -5.07064351e-10 5.07064351e-10] [ 5.07064351e-10 5.07064351e-10 5.07064351e-10] [-5.07064351e-10 5.07064351e-10 -5.07064351e-10] [ 5.07064351e-10 -5.07064351e-10 -5.07064351e-10] [-5.07064351e-10 -5.07064351e-10 -5.07064351e-10] [ 5.07064351e-10 5.07064351e-10 -5.07064351e-10] [ 5.07064351e-10 -5.07064351e-10 5.07064351e-10] [-5.07064351e-10 5.07064351e-10 5.07064351e-10] [-5.07064351e-10 -5.07064351e-10 5.07064351e-10] [ 5.07064351e-10 5.07064351e-10 5.07064351e-10] [-5.07064351e-10 5.07064351e-10 -5.07064351e-10] [ 5.07064351e-10 -5.07064351e-10 -5.07064351e-10] [-5.07064351e-10 -5.07064351e-10 -5.07064351e-10] [ 5.07064351e-10 5.07064351e-10 -5.07064351e-10] [ 5.07064351e-10 -5.07064351e-10 5.07064351e-10] [-5.07064351e-10 5.07064351e-10 5.07064351e-10] [-5.07064351e-10 -5.07064351e-10 5.07064351e-10] [ 5.07064351e-10 5.07064351e-10 5.07064351e-10] [-5.07064351e-10 5.07064351e-10 -5.07064351e-10] [ 5.07064351e-10 -5.07064351e-10 -5.07064351e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.36846394e-63 7.35322104e-32 2.24273242e-30] [-4.90214736e-32 3.14043815e-31 1.07847242e-30] [ 8.71929667e-64 5.14725473e-31 -1.64834705e-30] [-5.38255588e-63 -1.15200463e-30 -3.14656584e-30] [ 6.00513052e-31 2.56337131e-49 -3.16724677e-30] [ 8.08854314e-31 -3.73936052e-49 4.62027389e-30] [-1.02945095e-30 -2.45107368e-32 -4.87763662e-30] [-5.62980986e-31 -2.65821915e-49 3.28443873e-30] [-8.88514209e-31 -7.96598946e-32 6.44717332e-51] [ 1.37872894e-30 -8.27237367e-31 -2.45107368e-32] [-1.14587695e-30 7.64428604e-31 -6.18680670e-50] [ 1.51966568e-30 2.57362736e-31 -2.08293292e-50] [-6.86300630e-31 1.01171027e-49 -1.25004758e-30] [-5.63746946e-31 -4.90214736e-32 2.27949852e-30] [ 7.59832841e-31 -4.90214736e-32 -2.39515856e-30] [ 8.02726630e-31 4.95936409e-50 -6.12768420e-31] [ 1.32970747e-30 7.35322104e-32 -5.95123691e-51] [-6.37279157e-31 7.16939051e-31 -5.80245598e-50] [ 1.17651537e-30 -5.14725473e-31 -4.90214736e-32] [-5.63746946e-31 7.65960525e-32 -6.19920511e-51] [-8.55578882e-64 -1.82298605e-31 -5.05533946e-31] [-4.90214736e-32 -2.81873473e-31 -8.02726630e-31] [-2.45107368e-32 2.20596631e-31 4.28937894e-31] [ 1.25628633e-64 -1.22553684e-32 3.30894947e-31] [-8.36833553e-10 1.22553684e-31 1.09265897e-42] [ 8.36833553e-10 2.45107368e-32 -1.09265898e-42] [-9.80429472e-32 -8.36833553e-10 6.77525812e-29] [ 2.76268873e-42 8.36833553e-10 -6.77035597e-29] [ 2.45107368e-32 6.77035597e-29 -8.36833553e-10] [ 2.45107368e-32 -6.77525812e-29 8.36833553e-10] [-8.36833553e-10 1.47064421e-31 -9.80429472e-32] [ 8.36833553e-10 4.90214736e-32 -1.09265898e-42] [-9.80429472e-32 -8.36833553e-10 6.78751349e-29] [ 9.80429472e-32 8.36833553e-10 -6.76790490e-29] [ 7.35322104e-32 6.76300275e-29 -8.36833553e-10] [ 2.45107368e-32 -6.77280704e-29 8.36833553e-10] [-8.36833553e-10 7.35322104e-32 -4.90214736e-32] [ 8.36833553e-10 2.45107368e-32 -1.09265898e-42] [-1.22553684e-31 -8.36833553e-10 6.77770919e-29] [ 2.45107368e-32 8.36833553e-10 -6.76790490e-29] [-2.45107368e-32 6.77280704e-29 -8.36833553e-10] [-7.35322104e-32 -6.77280704e-29 8.36833553e-10] [-8.36833553e-10 4.90214736e-32 -7.35322104e-32] [ 8.36833553e-10 4.90214736e-32 -2.45107368e-32] [-9.80429472e-32 -8.36833553e-10 6.78996456e-29] [ 9.80429472e-32 8.36833553e-10 -6.77035597e-29] [ 1.10298316e-31 6.76790490e-29 -8.36833553e-10] [ 3.67661052e-32 -6.77280704e-29 8.36833553e-10]] stress = [-9.31455691e-12 -9.31455691e-12 -9.31455691e-12 1.62299089e-28 -2.29091317e-34 3.28928893e-51] energy per atom = -4.33098697302741 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0