element(s): ['Ni', 'Ti'] AFLOW prototype label: AB2_cF96_227_e_cf Parameter names: ['a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.5044', '0.20727689', '0.8081015'] model name: MEAM_LAMMPS_KavousiNovakBaskes_2019_NiTi__MO_050461957184_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni', 'Ti', 'Ti'] representative atom coordinates = [[0.33227689 0.33227689 0.33227689] [0.125 0.125 0.125 ] [0.3168985 0. 0. ]] spacegroup = 227 cell = [[11.5044, 0, 0], [0, 11.5044, 0], [0, 0, 11.5044]] ========================================= Step Time Energy fmax BFGS: 0 14:08:08 -473.282883 0.728255 BFGS: 1 14:08:08 -473.717714 0.667878 BFGS: 2 14:08:09 -475.354425 0.531023 BFGS: 3 14:08:09 -476.259436 0.488339 BFGS: 4 14:08:10 -476.478479 0.441296 BFGS: 5 14:08:10 -476.501838 0.436067 BFGS: 6 14:08:10 -476.610222 0.419091 BFGS: 7 14:08:10 -476.698094 0.406459 BFGS: 8 14:08:10 -476.763701 0.395841 BFGS: 9 14:08:10 -476.805810 0.385526 BFGS: 10 14:08:10 -476.831673 0.374441 BFGS: 11 14:08:10 -476.857218 0.362816 BFGS: 12 14:08:11 -476.891853 0.348969 BFGS: 13 14:08:11 -476.932032 0.334180 BFGS: 14 14:08:11 -476.975995 0.318719 BFGS: 15 14:08:11 -477.022340 0.302740 BFGS: 16 14:08:12 -477.069934 0.286335 BFGS: 17 14:08:12 -477.117802 0.269566 BFGS: 18 14:08:13 -477.165089 0.252473 BFGS: 19 14:08:14 -477.211052 0.235091 BFGS: 20 14:08:14 -477.255065 0.217443 BFGS: 21 14:08:15 -477.296615 0.199550 BFGS: 22 14:08:16 -477.335290 0.181426 BFGS: 23 14:08:17 -477.370763 0.163084 BFGS: 24 14:08:18 -477.402782 0.144533 BFGS: 25 14:08:18 -477.431148 0.125780 BFGS: 26 14:08:19 -477.455708 0.106831 BFGS: 27 14:08:19 -477.476341 0.087688 BFGS: 28 14:08:20 -477.492949 0.068355 BFGS: 29 14:08:20 -477.505455 0.048831 BFGS: 30 14:08:21 -477.513793 0.029116 BFGS: 31 14:08:21 -477.517905 0.009202 BFGS: 32 14:08:22 -477.518364 0.000297 BFGS: 33 14:08:22 -477.518364 0.000207 BFGS: 34 14:08:22 -477.518364 0.000056 BFGS: 35 14:08:23 -477.518364 0.000026 BFGS: 36 14:08:23 -477.518364 0.000002 BFGS: 37 14:08:24 -477.518364 0.000000 BFGS: 38 14:08:25 -477.518364 0.000000 Minimization converged after 38 steps. Maximum force component: 6.060401676579076e-09 eV/Angstrom Maximum stress component: 1.8495243044315838e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', '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', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', '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 = [[3.38546927e-01 3.38546927e-01 3.38546927e-01] [6.61453073e-01 1.61453073e-01 8.38546927e-01] [1.61453073e-01 8.38546927e-01 6.61453073e-01] [8.38546927e-01 6.61453073e-01 1.61453073e-01] [8.85469270e-02 5.88546927e-01 4.11453073e-01] [9.11453073e-01 9.11453073e-01 9.11453073e-01] [5.88546927e-01 4.11453073e-01 8.85469270e-02] [4.11453073e-01 8.85469270e-02 5.88546927e-01] [5.88546927e-01 8.85469270e-02 4.11453073e-01] [8.85469270e-02 4.11453073e-01 5.88546927e-01] [4.11453073e-01 5.88546927e-01 8.85469270e-02] [1.61453073e-01 6.61453073e-01 8.38546927e-01] [6.61453073e-01 8.38546927e-01 1.61453073e-01] [8.38546927e-01 1.61453073e-01 6.61453073e-01] [3.38546927e-01 8.38546927e-01 8.38546927e-01] [6.61453073e-01 6.61453073e-01 3.38546927e-01] [1.61453073e-01 3.38546927e-01 1.61453073e-01] [8.85469270e-02 8.85469270e-02 9.11453073e-01] [9.11453073e-01 4.11453073e-01 4.11453073e-01] [5.88546927e-01 9.11453073e-01 5.88546927e-01] [5.88546927e-01 5.88546927e-01 9.11453073e-01] [8.85469270e-02 9.11453073e-01 8.85469270e-02] [1.61453073e-01 1.61453073e-01 3.38546927e-01] [6.61453073e-01 3.38546927e-01 6.61453073e-01] [8.38546927e-01 3.38546927e-01 8.38546927e-01] [3.38546927e-01 6.61453073e-01 6.61453073e-01] [4.11453073e-01 9.11453073e-01 4.11453073e-01] [9.11453073e-01 8.85469270e-02 8.85469270e-02] [9.11453073e-01 5.88546927e-01 5.88546927e-01] [3.38546927e-01 1.61453073e-01 1.61453073e-01] [8.38546927e-01 8.38546927e-01 3.38546927e-01] [4.11453073e-01 4.11453073e-01 9.11453073e-01] [1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [3.06363326e-01 2.31610102e-16 2.31610102e-16] [6.93636674e-01 5.00000000e-01 5.00000000e-01] [1.93636674e-01 5.00000000e-01 2.31610102e-16] [8.06363326e-01 2.31610102e-16 5.00000000e-01] [7.72033674e-17 3.06363326e-01 2.31610102e-16] [5.00000000e-01 6.93636674e-01 5.00000000e-01] [7.72033674e-17 1.93636674e-01 5.00000000e-01] [5.00000000e-01 8.06363326e-01 2.31610102e-16] [7.72033674e-17 2.31610102e-16 3.06363326e-01] [5.00000000e-01 5.00000000e-01 6.93636674e-01] [5.00000000e-01 2.31610102e-16 1.93636674e-01] [7.72033674e-17 5.00000000e-01 8.06363326e-01] [7.50000000e-01 5.56363326e-01 7.50000000e-01] [2.50000000e-01 9.43636674e-01 2.50000000e-01] [2.50000000e-01 4.43636674e-01 7.50000000e-01] [7.50000000e-01 5.63633264e-02 2.50000000e-01] [5.63633264e-02 2.50000000e-01 7.50000000e-01] [4.43636674e-01 7.50000000e-01 2.50000000e-01] [9.43636674e-01 2.50000000e-01 2.50000000e-01] [5.56363326e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 4.43636674e-01] [2.50000000e-01 7.50000000e-01 5.63633264e-02] [7.50000000e-01 7.50000000e-01 5.56363326e-01] [2.50000000e-01 2.50000000e-01 9.43636674e-01] [5.63633264e-02 7.50000000e-01 2.50000000e-01] [4.43636674e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 5.63633264e-02 7.50000000e-01] [7.50000000e-01 4.43636674e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 5.63633264e-02] [2.50000000e-01 7.50000000e-01 4.43636674e-01] [7.72033674e-17 8.06363326e-01 5.00000000e-01] [5.00000000e-01 1.93636674e-01 2.31610102e-16] [1.93636674e-01 2.31610102e-16 5.00000000e-01] [8.06363326e-01 5.00000000e-01 2.31610102e-16] [5.00000000e-01 2.31610102e-16 8.06363326e-01] [7.72033674e-17 5.00000000e-01 1.93636674e-01] [3.06363326e-01 5.00000000e-01 5.00000000e-01] [6.93636674e-01 2.31610102e-16 2.31610102e-16] [7.72033674e-17 6.93636674e-01 2.31610102e-16] [5.00000000e-01 3.06363326e-01 5.00000000e-01] [9.43636674e-01 7.50000000e-01 7.50000000e-01] [5.56363326e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 9.43636674e-01] [2.50000000e-01 2.50000000e-01 5.56363326e-01] [2.50000000e-01 5.56363326e-01 2.50000000e-01] [7.50000000e-01 9.43636674e-01 7.50000000e-01] [5.00000000e-01 5.00000000e-01 3.06363326e-01] [7.72033674e-17 2.31610102e-16 6.93636674e-01]] cellpar = Cell([[11.328950476939164, 1.6676070735642262e-32, 1.4652984134296157e-32], [-3.980093630128688e-32, 11.328950476939164, -6.735844848449045e-18], [1.5473192361255912e-32, -6.735844848449041e-18, 11.328950476939164]]) forces = [[ 3.70634132e-09 3.70634132e-09 3.70634132e-09] [-3.70634132e-09 -3.70634132e-09 3.70634132e-09] [-3.70634132e-09 3.70634132e-09 -3.70634132e-09] [ 3.70634132e-09 -3.70634132e-09 -3.70634132e-09] [ 3.70634132e-09 3.70634132e-09 -3.70634132e-09] [-3.70634132e-09 -3.70634132e-09 -3.70634132e-09] [ 3.70634132e-09 -3.70634132e-09 3.70634132e-09] [-3.70634132e-09 3.70634132e-09 3.70634132e-09] [ 3.70634132e-09 3.70634132e-09 -3.70634132e-09] [ 3.70634132e-09 -3.70634132e-09 3.70634132e-09] [-3.70634132e-09 3.70634132e-09 3.70634132e-09] [-3.70634132e-09 -3.70634132e-09 3.70634132e-09] [-3.70634132e-09 3.70634132e-09 -3.70634132e-09] [ 3.70634132e-09 -3.70634132e-09 -3.70634132e-09] [ 3.70634132e-09 3.70634132e-09 3.70634132e-09] [-3.70634132e-09 -3.70634132e-09 3.70634132e-09] [-3.70634132e-09 3.70634132e-09 -3.70634132e-09] [ 3.70634132e-09 3.70634132e-09 -3.70634132e-09] [-3.70634132e-09 -3.70634132e-09 -3.70634132e-09] [ 3.70634132e-09 -3.70634132e-09 3.70634132e-09] [ 3.70634132e-09 3.70634132e-09 -3.70634132e-09] [ 3.70634132e-09 -3.70634132e-09 3.70634132e-09] [-3.70634132e-09 -3.70634132e-09 3.70634132e-09] [-3.70634132e-09 3.70634132e-09 -3.70634132e-09] [ 3.70634132e-09 3.70634132e-09 3.70634132e-09] [ 3.70634132e-09 -3.70634132e-09 -3.70634132e-09] [-3.70634132e-09 -3.70634132e-09 -3.70634132e-09] [-3.70634132e-09 3.70634132e-09 3.70634132e-09] [-3.70634132e-09 3.70634132e-09 3.70634132e-09] [ 3.70634132e-09 -3.70634132e-09 -3.70634132e-09] [ 3.70634132e-09 3.70634132e-09 3.70634132e-09] [-3.70634132e-09 -3.70634132e-09 -3.70634132e-09] [-4.18920287e-31 -1.22185084e-31 3.72373589e-31] [ 2.32733493e-31 -4.65466986e-31 -2.32733493e-31] [-3.49100239e-31 6.05107082e-31 -2.04805474e-30] [-5.22243270e-63 2.56006842e-31 -3.16517550e-30] [-3.72373589e-31 6.98200479e-31 9.07660622e-31] [-5.81833732e-32 5.12013684e-31 -7.44747177e-31] [ 4.65466986e-31 2.32733493e-31 -4.65466986e-32] [-3.95646938e-31 1.39640096e-31 4.42193637e-31] [-6.40017106e-31 3.02553541e-31 9.30933972e-31] [-1.39640096e-30 1.51276770e-31 1.12875744e-30] [ 4.42193637e-31 -9.30933972e-31 5.53504653e-49] [-7.21473828e-31 5.35287034e-31 8.37840575e-31] [-3.72373589e-31 3.84010263e-31 5.81833732e-32] [ 1.39640096e-31 -7.21473828e-31 -1.39640096e-30] [ 4.18920287e-31 -9.30933972e-32 -1.04730072e-31] [-2.79280192e-31 -5.58560383e-31 1.86186794e-31] [ 6.06040168e-09 -2.67643517e-31 -2.56006842e-31] [-6.06040168e-09 9.30933972e-32 -9.30933972e-32] [-6.06040168e-09 -7.91293876e-31 7.44747177e-31] [ 6.06040168e-09 2.81098422e-31 -6.08016250e-31] [ 2.32733493e-32 6.06040168e-09 -3.60363064e-27] [ 4.65466986e-32 -6.06040168e-09 3.60307208e-27] [ 1.71640951e-31 -6.06040168e-09 3.60267643e-27] [ 5.12013684e-31 6.06040168e-09 -3.60295571e-27] [ 3.63646083e-31 -3.60304589e-27 6.06040168e-09] [-8.27735642e-42 3.60365391e-27 -6.06040168e-09] [-5.35287034e-31 3.60339790e-27 -6.06040168e-09] [ 1.39640096e-31 -3.60384010e-27 6.06040168e-09] [-4.42193637e-31 6.06040168e-09 -3.60399137e-27] [ 3.95646938e-31 -6.06040168e-09 3.60400301e-27] [-4.77103660e-31 -6.06040168e-09 3.60379937e-27] [ 1.28003421e-31 6.06040168e-09 -3.60342118e-27] [ 6.06040168e-09 -7.56383852e-31 2.32733493e-31] [-6.06040168e-09 4.18920287e-31 3.95646938e-31] [-6.06040168e-09 4.56739480e-31 8.14567225e-31] [ 6.06040168e-09 -3.66555251e-31 3.28736059e-31] [ 1.62913445e-31 3.60377319e-27 -6.06040168e-09] [ 4.71285323e-31 -3.60332808e-27 6.06040168e-09] [ 1.86186794e-31 -3.60358409e-27 6.06040168e-09] [ 1.04730072e-31 3.60386337e-27 -6.06040168e-09] [ 6.06040168e-09 1.28003421e-31 -7.21473828e-31] [-6.06040168e-09 -1.16366746e-31 -1.16366747e-32] [-9.89117345e-32 6.06040168e-09 -3.60222260e-27] [-3.72373589e-31 -6.06040168e-09 3.60300226e-27] [-3.25826890e-31 -3.60344445e-27 6.06040168e-09] [ 6.69108792e-31 3.60363355e-27 -6.06040168e-09] [-3.14190215e-31 6.06040168e-09 -3.60343572e-27] [ 2.44370168e-31 -6.06040168e-09 3.60421829e-27] [-6.06040168e-09 1.97823469e-31 -3.60009622e-31] [ 6.06040168e-09 -2.15278481e-31 -8.14567225e-32] [ 1.62913445e-31 -3.60340954e-27 6.06040168e-09] [-2.44370168e-31 3.60339790e-27 -6.06040168e-09] [ 6.06040168e-09 8.14567225e-31 1.12875744e-30] [-6.06040168e-09 -1.04730072e-31 2.32733493e-32] [-2.67643517e-31 -6.06040168e-09 3.60390992e-27] [ 6.51653780e-31 6.06040168e-09 -3.60260661e-27] [-6.06040168e-09 -8.02930551e-31 -5.99288744e-31] [ 6.06040168e-09 3.72373589e-31 -1.86186794e-31] [ 1.39640096e-31 3.60382846e-27 -6.06040168e-09] [ 1.86186794e-31 -3.60357245e-27 6.06040168e-09] [ 9.30933971e-32 6.06040168e-09 -3.60356082e-27] [ 2.32733493e-31 -6.06040168e-09 3.60278116e-27] [ 2.32733493e-31 -3.60403792e-27 6.06040168e-09] [-2.03641806e-31 3.60316226e-27 -6.06040168e-09]] stress = [-1.84952430e-10 -1.84952430e-10 -1.84952430e-10 -4.76319572e-26 -6.40250379e-35 -2.41732467e-50] energy per atom = -4.9741496283053594 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0