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_KoGrabowskiNeugebauer_2015_NiTi__MO_663355627503_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 17:22:03 -478.064108 0.7159 BFGS: 1 17:22:03 -478.437086 0.6528 BFGS: 2 17:22:03 -479.831906 0.6027 BFGS: 3 17:22:04 -480.500602 0.5618 BFGS: 4 17:22:04 -480.660514 0.5343 BFGS: 5 17:22:04 -480.693707 0.5193 BFGS: 6 17:22:04 -480.783579 0.4945 BFGS: 7 17:22:04 -480.876488 0.4762 BFGS: 8 17:22:04 -480.969244 0.4608 BFGS: 9 17:22:04 -481.055401 0.4469 BFGS: 10 17:22:04 -481.129939 0.4334 BFGS: 11 17:22:05 -481.190594 0.4199 BFGS: 12 17:22:05 -481.237827 0.4060 BFGS: 13 17:22:05 -481.274246 0.3917 BFGS: 14 17:22:05 -481.303925 0.3769 BFGS: 15 17:22:06 -481.331369 0.3617 BFGS: 16 17:22:06 -481.360073 0.3461 BFGS: 17 17:22:06 -481.391813 0.3303 BFGS: 18 17:22:06 -481.427084 0.3143 BFGS: 19 17:22:07 -481.465738 0.2981 BFGS: 20 17:22:07 -481.507367 0.2819 BFGS: 21 17:22:07 -481.551457 0.2655 BFGS: 22 17:22:08 -481.597443 0.2490 BFGS: 23 17:22:08 -481.644722 0.2324 BFGS: 24 17:22:08 -481.692652 0.2157 BFGS: 25 17:22:08 -481.740563 0.1988 BFGS: 26 17:22:09 -481.787759 0.1817 BFGS: 27 17:22:09 -481.833537 0.1644 BFGS: 28 17:22:09 -481.877195 0.1469 BFGS: 29 17:22:09 -481.918042 0.1292 BFGS: 30 17:22:09 -481.955415 0.1113 BFGS: 31 17:22:09 -481.988677 0.0958 BFGS: 32 17:22:10 -482.017217 0.0791 BFGS: 33 17:22:10 -482.040453 0.0614 BFGS: 34 17:22:10 -482.057807 0.0424 BFGS: 35 17:22:10 -482.068676 0.0220 BFGS: 36 17:22:10 -482.072296 0.0043 BFGS: 37 17:22:10 -482.072353 0.0031 BFGS: 38 17:22:11 -482.072422 0.0007 BFGS: 39 17:22:11 -482.072426 0.0003 BFGS: 40 17:22:11 -482.072427 0.0000 BFGS: 41 17:22:11 -482.072427 0.0000 BFGS: 42 17:22:11 -482.072427 0.0000 Minimization converged after 42 steps. Maximum force component: 4.679942462687815e-09 eV/Angstrom Maximum stress component: 4.938158158220178e-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 = [[3.37152168e-01 3.37152168e-01 3.37152168e-01] [6.62847832e-01 1.62847832e-01 8.37152168e-01] [1.62847832e-01 8.37152168e-01 6.62847832e-01] [8.37152168e-01 6.62847832e-01 1.62847832e-01] [8.71521680e-02 5.87152168e-01 4.12847832e-01] [9.12847832e-01 9.12847832e-01 9.12847832e-01] [5.87152168e-01 4.12847832e-01 8.71521680e-02] [4.12847832e-01 8.71521680e-02 5.87152168e-01] [5.87152168e-01 8.71521680e-02 4.12847832e-01] [8.71521680e-02 4.12847832e-01 5.87152168e-01] [4.12847832e-01 5.87152168e-01 8.71521680e-02] [1.62847832e-01 6.62847832e-01 8.37152168e-01] [6.62847832e-01 8.37152168e-01 1.62847832e-01] [8.37152168e-01 1.62847832e-01 6.62847832e-01] [3.37152168e-01 8.37152168e-01 8.37152168e-01] [6.62847832e-01 6.62847832e-01 3.37152168e-01] [1.62847832e-01 3.37152168e-01 1.62847832e-01] [8.71521680e-02 8.71521680e-02 9.12847832e-01] [9.12847832e-01 4.12847832e-01 4.12847832e-01] [5.87152168e-01 9.12847832e-01 5.87152168e-01] [5.87152168e-01 5.87152168e-01 9.12847832e-01] [8.71521680e-02 9.12847832e-01 8.71521680e-02] [1.62847832e-01 1.62847832e-01 3.37152168e-01] [6.62847832e-01 3.37152168e-01 6.62847832e-01] [8.37152168e-01 3.37152168e-01 8.37152168e-01] [3.37152168e-01 6.62847832e-01 6.62847832e-01] [4.12847832e-01 9.12847832e-01 4.12847832e-01] [9.12847832e-01 8.71521680e-02 8.71521680e-02] [9.12847832e-01 5.87152168e-01 5.87152168e-01] [3.37152168e-01 1.62847832e-01 1.62847832e-01] [8.37152168e-01 8.37152168e-01 3.37152168e-01] [4.12847832e-01 4.12847832e-01 9.12847832e-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] [3.07068749e-01 2.31610102e-16 2.31610102e-16] [6.92931251e-01 5.00000000e-01 5.00000000e-01] [1.92931251e-01 5.00000000e-01 2.31610102e-16] [8.07068749e-01 2.31610102e-16 5.00000000e-01] [7.72033674e-17 3.07068749e-01 2.31610102e-16] [5.00000000e-01 6.92931251e-01 5.00000000e-01] [7.72033674e-17 1.92931251e-01 5.00000000e-01] [5.00000000e-01 8.07068749e-01 2.31610102e-16] [7.72033674e-17 2.31610102e-16 3.07068749e-01] [5.00000000e-01 5.00000000e-01 6.92931251e-01] [5.00000000e-01 2.31610102e-16 1.92931251e-01] [7.72033674e-17 5.00000000e-01 8.07068749e-01] [7.50000000e-01 5.57068749e-01 7.50000000e-01] [2.50000000e-01 9.42931251e-01 2.50000000e-01] [2.50000000e-01 4.42931251e-01 7.50000000e-01] [7.50000000e-01 5.70687490e-02 2.50000000e-01] [5.70687490e-02 2.50000000e-01 7.50000000e-01] [4.42931251e-01 7.50000000e-01 2.50000000e-01] [9.42931251e-01 2.50000000e-01 2.50000000e-01] [5.57068749e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 4.42931251e-01] [2.50000000e-01 7.50000000e-01 5.70687490e-02] [7.50000000e-01 7.50000000e-01 5.57068749e-01] [2.50000000e-01 2.50000000e-01 9.42931251e-01] [5.70687490e-02 7.50000000e-01 2.50000000e-01] [4.42931251e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 5.70687490e-02 7.50000000e-01] [7.50000000e-01 4.42931251e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 5.70687490e-02] [2.50000000e-01 7.50000000e-01 4.42931251e-01] [7.72033674e-17 8.07068749e-01 5.00000000e-01] [5.00000000e-01 1.92931251e-01 2.31610102e-16] [1.92931251e-01 2.31610102e-16 5.00000000e-01] [8.07068749e-01 5.00000000e-01 2.31610102e-16] [5.00000000e-01 2.31610102e-16 8.07068749e-01] [7.72033674e-17 5.00000000e-01 1.92931251e-01] [3.07068749e-01 5.00000000e-01 5.00000000e-01] [6.92931251e-01 2.31610102e-16 2.31610102e-16] [7.72033674e-17 6.92931251e-01 2.31610102e-16] [5.00000000e-01 3.07068749e-01 5.00000000e-01] [9.42931251e-01 7.50000000e-01 7.50000000e-01] [5.57068749e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 9.42931251e-01] [2.50000000e-01 2.50000000e-01 5.57068749e-01] [2.50000000e-01 5.57068749e-01 2.50000000e-01] [7.50000000e-01 9.42931251e-01 7.50000000e-01] [5.00000000e-01 5.00000000e-01 3.07068749e-01] [7.72033674e-17 2.31610102e-16 6.92931251e-01]] cellpar = Cell([[11.300607669438106, 1.47901243861086e-32, 2.2783662357905333e-33], [-1.0321722627661735e-32, 11.300607669438106, 3.9978955063265366e-18], [-3.681540178870961e-32, 3.997895506326523e-18, 11.300607669438106]]) forces = [[ 4.67994246e-09 4.67994246e-09 4.67994246e-09] [-4.67994246e-09 -4.67994246e-09 4.67994246e-09] [-4.67994246e-09 4.67994246e-09 -4.67994246e-09] [ 4.67994246e-09 -4.67994246e-09 -4.67994246e-09] [ 4.67994246e-09 4.67994246e-09 -4.67994246e-09] [-4.67994246e-09 -4.67994246e-09 -4.67994246e-09] [ 4.67994246e-09 -4.67994246e-09 4.67994246e-09] [-4.67994246e-09 4.67994246e-09 4.67994246e-09] [ 4.67994246e-09 4.67994246e-09 -4.67994246e-09] [ 4.67994246e-09 -4.67994246e-09 4.67994246e-09] [-4.67994246e-09 4.67994246e-09 4.67994246e-09] [-4.67994246e-09 -4.67994246e-09 4.67994246e-09] [-4.67994246e-09 4.67994246e-09 -4.67994246e-09] [ 4.67994246e-09 -4.67994246e-09 -4.67994246e-09] [ 4.67994246e-09 4.67994246e-09 4.67994246e-09] [-4.67994246e-09 -4.67994246e-09 4.67994246e-09] [-4.67994246e-09 4.67994246e-09 -4.67994246e-09] [ 4.67994246e-09 4.67994246e-09 -4.67994246e-09] [-4.67994246e-09 -4.67994246e-09 -4.67994246e-09] [ 4.67994246e-09 -4.67994246e-09 4.67994246e-09] [ 4.67994246e-09 4.67994246e-09 -4.67994246e-09] [ 4.67994246e-09 -4.67994246e-09 4.67994246e-09] [-4.67994246e-09 -4.67994246e-09 4.67994246e-09] [-4.67994246e-09 4.67994246e-09 -4.67994246e-09] [ 4.67994246e-09 4.67994246e-09 4.67994246e-09] [ 4.67994246e-09 -4.67994246e-09 -4.67994246e-09] [-4.67994246e-09 -4.67994246e-09 -4.67994246e-09] [-4.67994246e-09 4.67994246e-09 4.67994246e-09] [-4.67994246e-09 4.67994246e-09 4.67994246e-09] [ 4.67994246e-09 -4.67994246e-09 -4.67994246e-09] [ 4.67994246e-09 4.67994246e-09 4.67994246e-09] [-4.67994246e-09 -4.67994246e-09 -4.67994246e-09] [-1.16075620e-31 -1.74113430e-32 4.64302479e-31] [-1.35808475e-30 1.85720992e-31 1.39290744e-31] [ 5.10732727e-31 -3.94657107e-31 4.64302479e-31] [-3.25011735e-31 -4.41087355e-31 -1.34067341e-30] [ 4.64302479e-31 6.50023471e-31 3.48226859e-31] [ 6.96453718e-32 5.22340289e-31 -2.50723339e-30] [-4.64302479e-31 3.71441983e-31 2.32151239e-31] [ 2.66973925e-31 3.77245764e-31 4.64302479e-32] [ 6.84846156e-31 7.54491528e-31 -1.85720992e-31] [ 1.39290744e-31 1.16075620e-31 9.28604958e-32] [-1.48576793e-30 -2.78581487e-31 -9.28604958e-32] [ 1.85720992e-31 1.85720992e-31 -6.26808347e-31] [-7.91291118e-64 1.62505868e-31 1.97328554e-31] [ 9.28604958e-32 -1.32326206e-30 -1.50898306e-30] [ 2.90189049e-31 -4.17872231e-31 8.70567148e-31] [ 3.71441983e-31 4.64302479e-31 -1.85720992e-31] [ 7.43940804e-10 -7.54491528e-32 -2.66973925e-31] [-7.43940804e-10 2.90189049e-32 9.28604958e-32] [-7.43940804e-10 -9.73662359e-43 1.74113430e-31] [ 7.43940804e-10 9.73662561e-43 3.94657107e-31] [-4.64302479e-32 7.43940804e-10 2.63009257e-28] [ 1.94426663e-31 -7.43940804e-10 -2.63084706e-28] [-6.96453718e-32 -7.43940804e-10 -2.62968630e-28] [-1.27683182e-31 7.43940804e-10 2.63479363e-28] [ 3.36619297e-31 2.62806124e-28 7.43940804e-10] [-5.80378099e-32 -2.63020864e-28 -7.43940804e-10] [ 2.90189049e-32 -2.63607046e-28 -7.43940804e-10] [ 2.03132335e-31 2.63316857e-28 7.43940804e-10] [ 6.96453718e-32 7.43940804e-10 2.63268976e-28] [-2.90189049e-32 -7.43940804e-10 -2.62991845e-28] [ 1.04468058e-31 -7.43940804e-10 -2.63287838e-28] [ 9.28604958e-32 7.43940804e-10 2.62794517e-28] [ 7.43940804e-10 2.08936116e-31 -1.50898306e-31] [-7.43940804e-10 -1.33486963e-31 1.39290744e-31] [-7.43940804e-10 -2.90189049e-31 3.71441983e-31] [ 7.43940804e-10 -9.28604958e-32 2.55366363e-31] [-3.71441983e-31 -2.62724871e-28 -7.43940804e-10] [ 4.35283574e-31 2.63165959e-28 7.43940804e-10] [ 3.01796611e-31 2.63276231e-28 7.43940804e-10] [-4.23676012e-31 -2.62864162e-28 -7.43940804e-10] [ 7.43940804e-10 -1.21879401e-31 -3.25011735e-31] [-7.43940804e-10 3.48226859e-32 -6.67434813e-32] [-1.56702087e-31 7.43940804e-10 2.63390855e-28] [ 2.32151239e-31 -7.43940804e-10 -2.63038276e-28] [-4.64302479e-32 2.63392306e-28 7.43940804e-10] [-5.80378099e-32 -2.62983140e-28 -7.43940804e-10] [-2.78581487e-31 7.43940804e-10 2.63316857e-28] [-1.56702087e-31 -7.43940804e-10 -2.63032472e-28] [-7.43940804e-10 -2.32151239e-32 1.39290744e-31] [ 7.43940804e-10 4.06264669e-32 1.07369948e-31] [ 1.97328554e-31 2.63003453e-28 7.43940804e-10] [ 1.74113430e-31 -2.63212389e-28 -7.43940804e-10] [ 7.43940804e-10 4.06264669e-32 -3.30815516e-31] [-7.43940804e-10 -2.08936116e-31 2.08936116e-31] [ 8.12529338e-32 -7.43940804e-10 -2.63490970e-28] [-1.50898306e-31 7.43940804e-10 2.62922200e-28] [-7.43940804e-10 7.90765159e-32 -2.23445568e-31] [ 7.43940804e-10 1.33486963e-31 -2.32151239e-32] [-9.28604958e-32 -2.63444540e-28 -7.43940804e-10] [-1.16075620e-32 2.63241408e-28 7.43940804e-10] [ 2.21994623e-31 7.43940804e-10 2.63467755e-28] [ 4.64302479e-32 -7.43940804e-10 -2.62980238e-28] [ 3.65638202e-31 2.63235604e-28 7.43940804e-10] [-1.27683182e-31 -2.63276231e-28 -7.43940804e-10]] stress = [ 4.93815816e-10 4.93815816e-10 4.93815816e-10 -1.12818228e-25 -1.23469205e-59 -1.58034837e-59] energy per atom = -5.021587778062362 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0