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: Sim_LAMMPS_MEAM_KoGrabowskiNeugebauer_2015_NiTi__SM_770142935022_000 ==== 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 13:04:13 -478.064108 0.715914 BFGS: 1 13:04:14 -478.437086 0.652815 BFGS: 2 13:04:14 -479.831906 0.602703 BFGS: 3 13:04:14 -480.500602 0.561833 BFGS: 4 13:04:14 -480.660514 0.534277 BFGS: 5 13:04:14 -480.693707 0.519311 BFGS: 6 13:04:14 -480.783579 0.494478 BFGS: 7 13:04:14 -480.876488 0.476154 BFGS: 8 13:04:14 -480.969244 0.460808 BFGS: 9 13:04:14 -481.055401 0.446859 BFGS: 10 13:04:14 -481.129939 0.433398 BFGS: 11 13:04:15 -481.190594 0.419884 BFGS: 12 13:04:15 -481.237827 0.406026 BFGS: 13 13:04:15 -481.274246 0.391701 BFGS: 14 13:04:15 -481.303925 0.376895 BFGS: 15 13:04:15 -481.331369 0.361659 BFGS: 16 13:04:15 -481.360073 0.346084 BFGS: 17 13:04:15 -481.391813 0.330261 BFGS: 18 13:04:15 -481.427084 0.314258 BFGS: 19 13:04:15 -481.465738 0.298116 BFGS: 20 13:04:15 -481.507367 0.281856 BFGS: 21 13:04:16 -481.551457 0.265486 BFGS: 22 13:04:16 -481.597443 0.249002 BFGS: 23 13:04:16 -481.644722 0.232395 BFGS: 24 13:04:16 -481.692652 0.215651 BFGS: 25 13:04:16 -481.740563 0.198753 BFGS: 26 13:04:16 -481.787759 0.181681 BFGS: 27 13:04:16 -481.833537 0.164415 BFGS: 28 13:04:16 -481.877195 0.146930 BFGS: 29 13:04:17 -481.918042 0.129204 BFGS: 30 13:04:17 -481.955415 0.111283 BFGS: 31 13:04:17 -481.988677 0.095787 BFGS: 32 13:04:17 -482.017217 0.079149 BFGS: 33 13:04:17 -482.040453 0.061359 BFGS: 34 13:04:17 -482.057807 0.042370 BFGS: 35 13:04:17 -482.068676 0.022039 BFGS: 36 13:04:18 -482.072296 0.004288 BFGS: 37 13:04:18 -482.072353 0.003088 BFGS: 38 13:04:18 -482.072422 0.000672 BFGS: 39 13:04:18 -482.072426 0.000334 BFGS: 40 13:04:18 -482.072427 0.000023 BFGS: 41 13:04:18 -482.072427 0.000002 BFGS: 42 13:04:18 -482.072427 0.000000 Minimization converged after 42 steps. Maximum force component: 4.679964011751473e-09 eV/Angstrom Maximum stress component: 4.938177184216467e-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([[11.300607669438115, 2.1314074224085924e-32, 1.4246418705255013e-32], [2.740568102831011e-33, 11.300607669438115, -1.9610006158116433e-18], [-3.9243419756518443e-32, -1.9610006158116013e-18, 11.300607669438115]]) forces = [[ 4.67996401e-09 4.67996401e-09 4.67996401e-09] [-4.67996401e-09 -4.67996401e-09 4.67996401e-09] [-4.67996401e-09 4.67996401e-09 -4.67996401e-09] [ 4.67996401e-09 -4.67996401e-09 -4.67996401e-09] [ 4.67996401e-09 4.67996401e-09 -4.67996401e-09] [-4.67996401e-09 -4.67996401e-09 -4.67996401e-09] [ 4.67996401e-09 -4.67996401e-09 4.67996401e-09] [-4.67996401e-09 4.67996401e-09 4.67996401e-09] [ 4.67996401e-09 4.67996401e-09 -4.67996401e-09] [ 4.67996401e-09 -4.67996401e-09 4.67996401e-09] [-4.67996401e-09 4.67996401e-09 4.67996401e-09] [-4.67996401e-09 -4.67996401e-09 4.67996401e-09] [-4.67996401e-09 4.67996401e-09 -4.67996401e-09] [ 4.67996401e-09 -4.67996401e-09 -4.67996401e-09] [ 4.67996401e-09 4.67996401e-09 4.67996401e-09] [-4.67996401e-09 -4.67996401e-09 4.67996401e-09] [-4.67996401e-09 4.67996401e-09 -4.67996401e-09] [ 4.67996401e-09 4.67996401e-09 -4.67996401e-09] [-4.67996401e-09 -4.67996401e-09 -4.67996401e-09] [ 4.67996401e-09 -4.67996401e-09 4.67996401e-09] [ 4.67996401e-09 4.67996401e-09 -4.67996401e-09] [ 4.67996401e-09 -4.67996401e-09 4.67996401e-09] [-4.67996401e-09 -4.67996401e-09 4.67996401e-09] [-4.67996401e-09 4.67996401e-09 -4.67996401e-09] [ 4.67996401e-09 4.67996401e-09 4.67996401e-09] [ 4.67996401e-09 -4.67996401e-09 -4.67996401e-09] [-4.67996401e-09 -4.67996401e-09 -4.67996401e-09] [-4.67996401e-09 4.67996401e-09 4.67996401e-09] [-4.67996401e-09 4.67996401e-09 4.67996401e-09] [ 4.67996401e-09 -4.67996401e-09 -4.67996401e-09] [ 4.67996401e-09 4.67996401e-09 4.67996401e-09] [-4.67996401e-09 -4.67996401e-09 -4.67996401e-09] [ 6.26808347e-31 1.27683182e-31 -2.21569322e-50] [-5.80378099e-32 -2.78581487e-31 -1.04468058e-31] [-1.16075620e-31 2.20543677e-31 8.12529338e-32] [ 2.83178247e-63 -7.89314214e-31 -8.70567148e-31] [ 7.66099090e-31 -3.01796611e-31 -1.85720992e-31] [ 4.06264669e-31 -6.38415909e-32 1.11432595e-30] [ 1.85720992e-31 1.85720992e-31 -4.99125165e-31] [ 3.71441983e-31 2.08936116e-31 -1.04468058e-31] [ 4.17872231e-31 -2.43758801e-31 -2.32151239e-31] [ 6.67434813e-31 1.85720992e-31 2.55366363e-31] [-1.85720992e-31 -2.78581487e-31 -2.78581487e-31] [-2.32151239e-32 1.85720992e-31 -3.65638202e-31] [ 5.57162975e-31 1.97328554e-31 -2.43758801e-31] [ 2.00230444e-31 -1.50898306e-31 8.12529338e-32] [ 3.54030640e-31 1.39290744e-31 8.93782272e-31] [ 3.25011735e-31 -2.41711988e-50 1.39290744e-31] [ 7.43952766e-10 4.64302479e-32 5.80378099e-32] [-7.43952766e-10 -4.64302479e-32 1.30585072e-32] [-7.43952766e-10 -2.32151239e-32 -9.28604958e-32] [ 7.43952766e-10 1.40316918e-42 3.62736312e-32] [ 6.38415909e-32 7.43952766e-10 -1.29075314e-28] [-2.32151239e-32 -7.43952766e-10 1.29052099e-28] [ 2.94269833e-32 -7.43952766e-10 1.28981003e-28] [ 2.32151239e-32 7.43952766e-10 -1.28936024e-28] [ 9.43114410e-32 -1.29005669e-28 7.43952766e-10] [-6.96453718e-32 1.29063707e-28 -7.43952766e-10] [-6.96453718e-32 1.29079667e-28 -7.43952766e-10] [-4.64302479e-32 -1.29040492e-28 7.43952766e-10] [ 1.16075620e-32 7.43952766e-10 -1.29043394e-28] [ 2.03132335e-32 -7.43952766e-10 1.29028884e-28] [ 1.74113430e-32 -7.43952766e-10 1.29052099e-28] [ 2.32151239e-32 7.43952766e-10 -1.29005669e-28] [ 7.43952766e-10 1.40316918e-42 2.32151239e-32] [-7.43952766e-10 -1.16075620e-31 6.96453718e-32] [-7.43952766e-10 5.80378099e-32 -1.16075620e-32] [ 7.43952766e-10 3.48226859e-32 2.90189049e-32] [-2.32151239e-32 1.29173979e-28 -7.43952766e-10] [ 6.32974864e-32 -1.29072412e-28 7.43952766e-10] [-2.58351157e-42 -1.29075314e-28 7.43952766e-10] [-6.43856953e-32 1.29127548e-28 -7.43952766e-10] [ 7.43952766e-10 3.19207954e-32 6.96453718e-32] [-7.43952766e-10 -4.06264669e-32 -4.64302479e-32] [ 2.61170144e-32 7.43952766e-10 -1.29189939e-28] [ 2.32151239e-32 -7.43952766e-10 1.29202998e-28] [-2.58351157e-42 -1.29075314e-28 7.43952766e-10] [-2.14014424e-32 1.29127548e-28 -7.43952766e-10] [ 2.32151239e-32 7.43952766e-10 -1.29014375e-28] [ 2.32151239e-32 -7.43952766e-10 1.29121745e-28] [-7.43952766e-10 -6.43856953e-32 -1.84995519e-32] [ 7.43952766e-10 1.62505868e-31 -4.64302479e-32] [-8.12529338e-32 -1.29121745e-28 7.43952766e-10] [-5.80378099e-32 1.29086922e-28 -7.43952766e-10] [ 7.43952766e-10 -9.28604958e-32 2.32151239e-32] [-7.43952766e-10 1.30585072e-32 -6.96453718e-32] [ 2.32151239e-32 -7.43952766e-10 1.29028884e-28] [ 3.48226859e-32 7.43952766e-10 -1.29066609e-28] [-7.43952766e-10 9.57623863e-32 1.45094525e-32] [ 7.43952766e-10 -1.16075620e-32 3.48226859e-32] [ 2.58351157e-42 1.29098529e-28 -7.43952766e-10] [-3.77245764e-32 -1.29075314e-28 7.43952766e-10] [ 2.03132335e-32 7.43952766e-10 -1.29052099e-28] [-3.48226859e-32 -7.43952766e-10 1.29104333e-28] [-5.80378099e-32 -1.29110137e-28 7.43952766e-10] [-7.25472621e-34 1.29072412e-28 -7.43952766e-10]] stress = [4.93817718e-10 4.93817718e-10 4.93817718e-10 1.54036934e-25 3.21733001e-35 9.03817336e-51] energy per atom = -5.0215877780623535 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0