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 23:27:36 -473.282883 0.728255 BFGS: 1 23:27:36 -473.717714 0.667878 BFGS: 2 23:27:37 -475.354425 0.531023 BFGS: 3 23:27:38 -476.259436 0.488339 BFGS: 4 23:27:39 -476.478479 0.441296 BFGS: 5 23:27:39 -476.501838 0.436067 BFGS: 6 23:27:40 -476.610222 0.419091 BFGS: 7 23:27:41 -476.698094 0.406459 BFGS: 8 23:27:42 -476.763701 0.395841 BFGS: 9 23:27:42 -476.805810 0.385526 BFGS: 10 23:27:43 -476.831673 0.374441 BFGS: 11 23:27:44 -476.857218 0.362816 BFGS: 12 23:27:45 -476.891853 0.348969 BFGS: 13 23:27:45 -476.932032 0.334180 BFGS: 14 23:27:46 -476.975995 0.318719 BFGS: 15 23:27:47 -477.022340 0.302740 BFGS: 16 23:27:47 -477.069934 0.286335 BFGS: 17 23:27:48 -477.117802 0.269566 BFGS: 18 23:27:49 -477.165089 0.252473 BFGS: 19 23:27:50 -477.211052 0.235091 BFGS: 20 23:27:50 -477.255065 0.217443 BFGS: 21 23:27:51 -477.296615 0.199550 BFGS: 22 23:27:52 -477.335290 0.181426 BFGS: 23 23:27:53 -477.370763 0.163084 BFGS: 24 23:27:53 -477.402782 0.144533 BFGS: 25 23:27:54 -477.431148 0.125780 BFGS: 26 23:27:55 -477.455708 0.106831 BFGS: 27 23:27:56 -477.476341 0.087688 BFGS: 28 23:27:56 -477.492949 0.068355 BFGS: 29 23:27:57 -477.505455 0.048831 BFGS: 30 23:27:58 -477.513793 0.029116 BFGS: 31 23:27:59 -477.517905 0.009202 BFGS: 32 23:28:00 -477.518364 0.000297 BFGS: 33 23:28:00 -477.518364 0.000207 BFGS: 34 23:28:01 -477.518364 0.000056 BFGS: 35 23:28:02 -477.518364 0.000026 BFGS: 36 23:28:03 -477.518364 0.000002 BFGS: 37 23:28:04 -477.518364 0.000000 BFGS: 38 23:28:04 -477.518364 0.000000 Minimization converged after 38 steps. Maximum force component: 6.060406305502321e-09 eV/Angstrom Maximum stress component: 1.8495353413866838e-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([[11.32895047693916, -5.498684398995134e-33, -7.596455834990725e-33], [9.177666399841866e-33, 11.32895047693916, -2.2724167417672683e-18], [-1.512370068083348e-32, -2.2724167417672595e-18, 11.32895047693916]]) forces = [[ 3.70634356e-09 3.70634356e-09 3.70634356e-09] [-3.70634356e-09 -3.70634356e-09 3.70634356e-09] [-3.70634356e-09 3.70634356e-09 -3.70634356e-09] [ 3.70634356e-09 -3.70634356e-09 -3.70634356e-09] [ 3.70634356e-09 3.70634356e-09 -3.70634356e-09] [-3.70634356e-09 -3.70634356e-09 -3.70634356e-09] [ 3.70634356e-09 -3.70634356e-09 3.70634356e-09] [-3.70634356e-09 3.70634356e-09 3.70634356e-09] [ 3.70634356e-09 3.70634356e-09 -3.70634356e-09] [ 3.70634356e-09 -3.70634356e-09 3.70634356e-09] [-3.70634356e-09 3.70634356e-09 3.70634356e-09] [-3.70634356e-09 -3.70634356e-09 3.70634356e-09] [-3.70634356e-09 3.70634356e-09 -3.70634356e-09] [ 3.70634356e-09 -3.70634356e-09 -3.70634356e-09] [ 3.70634356e-09 3.70634356e-09 3.70634356e-09] [-3.70634356e-09 -3.70634356e-09 3.70634356e-09] [-3.70634356e-09 3.70634356e-09 -3.70634356e-09] [ 3.70634356e-09 3.70634356e-09 -3.70634356e-09] [-3.70634356e-09 -3.70634356e-09 -3.70634356e-09] [ 3.70634356e-09 -3.70634356e-09 3.70634356e-09] [ 3.70634356e-09 3.70634356e-09 -3.70634356e-09] [ 3.70634356e-09 -3.70634356e-09 3.70634356e-09] [-3.70634356e-09 -3.70634356e-09 3.70634356e-09] [-3.70634356e-09 3.70634356e-09 -3.70634356e-09] [ 3.70634356e-09 3.70634356e-09 3.70634356e-09] [ 3.70634356e-09 -3.70634356e-09 -3.70634356e-09] [-3.70634356e-09 -3.70634356e-09 -3.70634356e-09] [-3.70634356e-09 3.70634356e-09 3.70634356e-09] [-3.70634356e-09 3.70634356e-09 3.70634356e-09] [ 3.70634356e-09 -3.70634356e-09 -3.70634356e-09] [ 3.70634356e-09 3.70634356e-09 3.70634356e-09] [-3.70634356e-09 -3.70634356e-09 -3.70634356e-09] [-2.03641806e-32 2.32733493e-32 -4.39284468e-31] [-4.42193637e-31 -1.01820903e-31 5.81833732e-32] [-1.39640096e-31 -2.32733493e-32 2.09460144e-31] [-2.32733493e-31 1.10548409e-31 3.72373589e-31] [ 4.24738625e-31 -1.39640096e-31 -6.98200479e-32] [ 1.86186794e-31 -1.80368457e-31 1.16366746e-31] [ 5.81833732e-32 7.56383852e-32 -7.41838009e-32] [ 1.39640096e-31 7.56383852e-32 -2.09460144e-31] [ 6.05107082e-31 6.98200479e-32 -8.72750598e-33] [-3.41827318e-31 -6.98200479e-32 5.35287034e-31] [-3.43281902e-31 -8.14567225e-32 -2.90916866e-32] [-2.09460144e-31 -9.30933972e-32 -8.72750598e-32] [ 2.32733493e-32 -1.39640096e-31 -2.26915156e-31] [ 1.16366746e-31 -5.58560383e-31 1.62913445e-31] [-1.30912590e-31 2.42915583e-31 -2.09460144e-31] [ 3.49100239e-32 1.04730072e-31 -1.51276770e-31] [ 6.06040631e-09 -3.12735631e-32 9.12751668e-32] [-6.06040631e-09 -1.16366746e-32 2.34188077e-31] [-6.06040631e-09 -5.81833732e-32 -2.44370168e-31] [ 6.06040631e-09 -6.10925419e-32 -3.49100239e-32] [ 1.62913445e-31 6.06040631e-09 -1.21556799e-27] [ 2.61825179e-32 -6.06040631e-09 1.21574254e-27] [-1.25094252e-31 -6.06040631e-09 1.21555054e-27] [-8.72750598e-32 6.06040631e-09 -1.21587055e-27] [-9.89117345e-32 -1.21553890e-27 6.06040631e-09] [-5.23650359e-32 1.21552726e-27 -6.06040631e-09] [ 3.49100239e-32 1.21557963e-27 -6.06040631e-09] [-6.54562949e-32 -1.21567927e-27 6.06040631e-09] [-8.14567225e-32 6.06040631e-09 -1.21548654e-27] [-1.29458005e-31 -6.06040631e-09 1.21553308e-27] [-2.32733493e-32 -6.06040631e-09 1.21556945e-27] [-3.49100239e-32 6.06040631e-09 -1.21566109e-27] [ 6.06040631e-09 -1.39640096e-31 1.89095963e-31] [-6.06040631e-09 4.36375299e-32 -3.49100239e-32] [-6.06040631e-09 1.16366746e-32 2.32733493e-32] [ 6.06040631e-09 1.16366746e-31 -5.81833732e-32] [ 9.30933972e-32 1.21547781e-27 -6.06040631e-09] [-7.85475539e-32 -1.21566981e-27 6.06040631e-09] [-8.09040265e-42 -1.21549817e-27 6.06040631e-09] [ 1.30912590e-31 1.21558545e-27 -6.06040631e-09] [ 6.06040631e-09 1.16366746e-32 -3.49100239e-32] [-6.06040631e-09 4.65466986e-32 1.07639240e-31] [-1.22185084e-31 6.06040631e-09 -1.21548654e-27] [ 1.16366746e-32 -6.06040631e-09 1.21589382e-27] [-5.81833732e-32 -1.21577745e-27 6.06040631e-09] [-1.07639240e-31 1.21576654e-27 -6.06040631e-09] [-4.65466986e-32 6.06040631e-09 -1.21566690e-27] [ 1.33821758e-31 -6.06040631e-09 1.21568727e-27] [-6.06040631e-09 5.23650359e-32 -4.36375299e-31] [ 6.06040631e-09 2.54552258e-32 5.81833732e-33] [-1.57095108e-31 -1.21574036e-27 6.06040631e-09] [-4.65466986e-32 1.21555636e-27 -6.06040631e-09] [ 6.06040631e-09 -8.58204755e-32 5.81833732e-33] [-6.06040631e-09 1.07639240e-31 -1.97823469e-31] [-9.45479816e-33 -6.06040631e-09 1.21572509e-27] [ 1.16366747e-32 6.06040631e-09 -1.21578036e-27] [-6.06040631e-09 -2.90916866e-33 -1.19275915e-31] [ 6.06040631e-09 -2.32733493e-32 -1.04730072e-31] [-1.62913445e-31 1.21570691e-27 -6.06040631e-09] [ 8.72750598e-33 -1.21565527e-27 6.06040631e-09] [-1.30912590e-32 6.06040631e-09 -1.21563781e-27] [ 8.14567225e-32 -6.06040631e-09 1.21593309e-27] [ 9.60025658e-32 -1.21572072e-27 6.06040631e-09] [-2.90916866e-32 1.21569018e-27 -6.06040631e-09]] stress = [-1.84953534e-10 -1.84953534e-10 -1.84953534e-10 5.08303937e-26 3.28333225e-59 -7.38070205e-60] energy per atom = -4.974149628305361 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0