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 13:05:07 -478.064108 0.715914
BFGS: 1 13:05:07 -478.437086 0.652815
BFGS: 2 13:05:07 -479.831906 0.602703
BFGS: 3 13:05:08 -480.500602 0.561833
BFGS: 4 13:05:08 -480.660514 0.534277
BFGS: 5 13:05:08 -480.693707 0.519311
BFGS: 6 13:05:09 -480.783579 0.494478
BFGS: 7 13:05:09 -480.876488 0.476154
BFGS: 8 13:05:09 -480.969244 0.460808
BFGS: 9 13:05:10 -481.055401 0.446859
BFGS: 10 13:05:10 -481.129939 0.433398
BFGS: 11 13:05:11 -481.190594 0.419884
BFGS: 12 13:05:11 -481.237827 0.406026
BFGS: 13 13:05:11 -481.274246 0.391701
BFGS: 14 13:05:12 -481.303925 0.376895
BFGS: 15 13:05:12 -481.331369 0.361659
BFGS: 16 13:05:12 -481.360073 0.346084
BFGS: 17 13:05:13 -481.391813 0.330261
BFGS: 18 13:05:13 -481.427084 0.314258
BFGS: 19 13:05:13 -481.465738 0.298116
BFGS: 20 13:05:14 -481.507367 0.281856
BFGS: 21 13:05:14 -481.551457 0.265486
BFGS: 22 13:05:14 -481.597443 0.249002
BFGS: 23 13:05:15 -481.644722 0.232395
BFGS: 24 13:05:15 -481.692652 0.215651
BFGS: 25 13:05:15 -481.740563 0.198753
BFGS: 26 13:05:15 -481.787759 0.181681
BFGS: 27 13:05:15 -481.833537 0.164415
BFGS: 28 13:05:15 -481.877195 0.146930
BFGS: 29 13:05:16 -481.918042 0.129204
BFGS: 30 13:05:16 -481.955415 0.111283
BFGS: 31 13:05:16 -481.988677 0.095787
BFGS: 32 13:05:16 -482.017217 0.079149
BFGS: 33 13:05:17 -482.040453 0.061359
BFGS: 34 13:05:17 -482.057807 0.042370
BFGS: 35 13:05:17 -482.068676 0.022039
BFGS: 36 13:05:17 -482.072296 0.004288
BFGS: 37 13:05:17 -482.072353 0.003088
BFGS: 38 13:05:18 -482.072422 0.000672
BFGS: 39 13:05:18 -482.072426 0.000334
BFGS: 40 13:05:18 -482.072427 0.000023
BFGS: 41 13:05:18 -482.072427 0.000002
BFGS: 42 13:05:18 -482.072427 0.000000
Minimization converged after 42 steps.
Maximum force component: 4.6799439860414685e-09 eV/Angstrom
Maximum stress component: 4.938164701510285e-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([[11.30060766943811, 1.2420297571518581e-32, -6.498907935600123e-33], [3.0365744094867057e-33, 11.30060766943811, 7.261007294313375e-18], [-3.95499391861332e-32, 7.261007294313397e-18, 11.30060766943811]])
forces = [[ 4.67994399e-09 4.67994399e-09 4.67994399e-09]
[-4.67994399e-09 -4.67994399e-09 4.67994399e-09]
[-4.67994399e-09 4.67994399e-09 -4.67994399e-09]
[ 4.67994399e-09 -4.67994399e-09 -4.67994399e-09]
[ 4.67994399e-09 4.67994399e-09 -4.67994399e-09]
[-4.67994399e-09 -4.67994399e-09 -4.67994399e-09]
[ 4.67994399e-09 -4.67994399e-09 4.67994399e-09]
[-4.67994399e-09 4.67994399e-09 4.67994399e-09]
[ 4.67994399e-09 4.67994399e-09 -4.67994399e-09]
[ 4.67994399e-09 -4.67994399e-09 4.67994399e-09]
[-4.67994399e-09 4.67994399e-09 4.67994399e-09]
[-4.67994399e-09 -4.67994399e-09 4.67994399e-09]
[-4.67994399e-09 4.67994399e-09 -4.67994399e-09]
[ 4.67994399e-09 -4.67994399e-09 -4.67994399e-09]
[ 4.67994399e-09 4.67994399e-09 4.67994399e-09]
[-4.67994399e-09 -4.67994399e-09 4.67994399e-09]
[-4.67994399e-09 4.67994399e-09 -4.67994399e-09]
[ 4.67994399e-09 4.67994399e-09 -4.67994399e-09]
[-4.67994399e-09 -4.67994399e-09 -4.67994399e-09]
[ 4.67994399e-09 -4.67994399e-09 4.67994399e-09]
[ 4.67994399e-09 4.67994399e-09 -4.67994399e-09]
[ 4.67994399e-09 -4.67994399e-09 4.67994399e-09]
[-4.67994399e-09 -4.67994399e-09 4.67994399e-09]
[-4.67994399e-09 4.67994399e-09 -4.67994399e-09]
[ 4.67994399e-09 4.67994399e-09 4.67994399e-09]
[ 4.67994399e-09 -4.67994399e-09 -4.67994399e-09]
[-4.67994399e-09 -4.67994399e-09 -4.67994399e-09]
[-4.67994399e-09 4.67994399e-09 4.67994399e-09]
[-4.67994399e-09 4.67994399e-09 4.67994399e-09]
[ 4.67994399e-09 -4.67994399e-09 -4.67994399e-09]
[ 4.67994399e-09 4.67994399e-09 4.67994399e-09]
[-4.67994399e-09 -4.67994399e-09 -4.67994399e-09]
[-3.59834421e-31 6.96453718e-32 5.57162975e-31]
[-9.51820082e-31 -1.20718645e-30 -1.68309649e-31]
[ 2.32151239e-31 5.10732727e-31 -7.89314214e-31]
[-6.50023471e-31 -1.10271839e-30 1.62505868e-31]
[-2.78581487e-31 1.67148892e-30 6.84846156e-31]
[-4.64302479e-31 2.78581487e-31 1.34647719e-30]
[-5.57162975e-31 -2.78581487e-31 -1.06789570e-30]
[-5.51359194e-31 -1.39290744e-31 8.12529338e-32]
[-8.58959586e-31 1.69760594e-30 8.35744462e-31]
[ 4.64302479e-31 -2.78581487e-31 -7.89314214e-31]
[-8.35744462e-31 -1.57862843e-30 9.28604958e-32]
[-2.32151239e-31 3.25011735e-31 2.25186702e-30]
[-2.32151239e-31 2.32151239e-32 4.23676012e-31]
[-5.45555413e-31 -1.67148892e-30 2.87867537e-30]
[-6.38415909e-31 -3.71441983e-31 -9.98250330e-31]
[-9.28604958e-32 1.19331766e-49 1.85720992e-31]
[ 7.43936814e-10 -2.98169248e-31 -9.28604958e-32]
[-7.43936814e-10 6.96453718e-32 -4.64302479e-32]
[-7.43936814e-10 1.16075620e-31 2.32151239e-32]
[ 7.43936814e-10 -5.51359194e-32 -1.45094525e-32]
[-1.68309649e-31 7.43936814e-10 4.77841048e-28]
[ 6.96453718e-32 -7.43936814e-10 -4.78032573e-28]
[-2.21994623e-31 -7.43936814e-10 -4.77849754e-28]
[-2.32151239e-32 7.43936814e-10 4.77887479e-28]
[-2.32151239e-32 4.77925929e-28 7.43936814e-10]
[-4.64302479e-32 -4.78142845e-28 -7.43936814e-10]
[ 2.60363483e-42 -4.77965830e-28 -7.43936814e-10]
[-6.52925361e-32 4.78096415e-28 7.43936814e-10]
[ 1.21879401e-31 7.43936814e-10 4.78020966e-28]
[-9.28604958e-32 -7.43936814e-10 -4.77917949e-28]
[ 3.77245764e-32 -7.43936814e-10 -4.78148649e-28]
[-2.90189049e-32 7.43936814e-10 4.78084807e-28]
[ 7.43936814e-10 5.22340289e-32 -1.16075620e-31]
[-7.43936814e-10 -1.39290744e-31 6.81944266e-32]
[-7.43936814e-10 1.65407758e-31 -1.16075620e-32]
[ 7.43936814e-10 -1.07369948e-31 -1.36388853e-31]
[-9.28604958e-32 -4.77872244e-28 -7.43936814e-10]
[-3.82686809e-32 4.77973084e-28 7.43936814e-10]
[ 5.22340289e-32 4.77968732e-28 7.43936814e-10]
[-4.64302479e-32 -4.77910694e-28 -7.43936814e-10]
[ 7.43936814e-10 -3.48226859e-32 -1.10271839e-31]
[-7.43936814e-10 5.80378099e-32 9.28604958e-32]
[ 9.86642768e-32 7.43936814e-10 4.77849754e-28]
[-1.50898306e-31 -7.43936814e-10 -4.77980339e-28]
[-2.60363483e-42 4.77933909e-28 7.43936814e-10]
[ 1.06281739e-31 -4.77986143e-28 -7.43936814e-10]
[-9.28604958e-32 7.43936814e-10 4.78218294e-28]
[-2.08936116e-31 -7.43936814e-10 -4.78142845e-28]
[-7.43936814e-10 5.80378099e-32 -2.43758801e-31]
[ 7.43936814e-10 -2.32151239e-32 -1.39290744e-31]
[-1.16075620e-31 4.77991221e-28 7.43936814e-10]
[-5.22340289e-32 -4.78038377e-28 -7.43936814e-10]
[ 7.43936814e-10 5.80378099e-32 1.88622882e-32]
[-7.43936814e-10 6.38415909e-32 1.62505868e-31]
[ 1.79917211e-31 -7.43936814e-10 -4.77887479e-28]
[ 1.16075620e-31 7.43936814e-10 4.78212490e-28]
[-7.43936814e-10 7.83510433e-32 -7.54491528e-32]
[ 7.43936814e-10 -1.16075620e-31 -5.80378099e-32]
[ 2.26347458e-31 -4.77870067e-28 -7.43936814e-10]
[-3.48226859e-32 4.77951320e-28 7.43936814e-10]
[ 1.99902479e-43 7.43936814e-10 4.77969457e-28]
[ 1.28499338e-31 -7.43936814e-10 -4.78038377e-28]
[-2.08936116e-31 4.78003554e-28 7.43936814e-10]
[ 1.97328554e-31 -4.77980339e-28 -7.43936814e-10]]
stress = [ 4.93816470e-10 4.93816470e-10 4.93816470e-10 2.44126229e-25
-3.21733001e-35 -1.32759033e-50]
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