matlab 连续势函数,关于gulp拟合经典势函数

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fit noflag

vectors

7.2836 0.000000 0.000000

0.000000 9.0228 0.000000

0.000000 0.000000 20

0 0 0 0 0 0

Cartesian

S2 core 0.899778 1.01243 1.62439 0 1 0 0 0 0

S2 core 4.56721 1.01518 1.63963 0 1 0 0 0 0

Ge1 core 2.73844 2.6256 1.39913 0 1 0 0 0 0

Ge1 core 6.38759 2.65297 1.39224 0 1 0 0 0 0

S2 core 0.904571 5.51418 1.6128 0 1 0 0 0 0

S2 core 4.5289 5.53618 1.59019 0 1 0 0 0 0

Ge1 core 2.70821 7.17585 1.38876 0 1 0 0 0 0

Ge1 core 6.37002 7.16341 1.39916 0 1 0 0 0 0

Ge2 core 0.919956 0.390428 3.9698 0 1 0 0 0 0

Ge2 core 4.5461 0.392902 3.98429 0 1 0 0 0 0

S1 core 2.73417 3.28566 3.72749 0 1 0 0 0 0

S1 core 6.38489 3.27178 3.74341 0 1 0 0 0 0

Ge2 core 0.907345 4.92652 3.96575 0 1 0 0 0 0

Ge2 core 4.55541 4.89681 3.95106 0 1 0 0 0 0

S1 core 2.73296 7.76329 3.74951 0 1 0 0 0 0

S1 core 6.38753 7.76931 3.72953 0 1 0 0 0 0

observables

energy

-41564.246628349894 1.0

end

shift

-41554.403142

vectors

7.2836 0.000000 0.000000

0.000000 9.0228 0.000000

0.000000 0.000000 20

0 0 0 0 0 0

Cartesian

S1 core 0.899778 1.01243 1.62439 0 1 0 0 0 0

S1 core 4.56721 1.01518 1.63963 0 1 0 0 0 0

Ge2 core 2.73844 2.6256 1.39913 0 1 0 0 0 0

Ge2 core 6.38759 2.65297 1.39224 0 1 0 0 0 0

S1 core 0.904571 5.51418 1.6128 0 1 0 0 0 0

S1 core 4.5289 5.53618 1.59019 0 1 0 0 0 0

Ge2 core 2.70821 7.17585 1.38876 0 1 0 0 0 0

Ge2 core 6.37002 7.16341 1.39916 0 1 0 0 0 0

Ge1 core 0.919956 0.390428 3.9698 0 1 0 0 0 0

Ge1 core 4.5461 0.392902 3.98429 0 1 0 0 0 0

S2 core 2.73417 3.28566 3.72749 0 1 0 0 0 0

S2 core 6.38489 3.27178 3.74341 0 1 0 0 0 0

Ge1 core 0.907345 4.92652 3.96575 0 1 0 0 0 0

Ge1 core 4.55541 4.89681 3.95106 0 1 0 0 0 0

S2 core 2.73296 7.76329 3.74951 0 1 0 0 0 0

S2 core 6.38753 7.76931 3.72953 0 1 0 0 0 0

observables

energy

-41564.246628349894 1.0

end

variables

shift

end

sw2

Ge1 S2 1.383222 0.350 18.395741 0.000 2.926 1 0 1

S1 Ge2 1.383222 0.350 18.395741 0.000 2.926 1 0 1

sw2

Ge1 S1 5.797904 1.571 17.106814 0.000 3.398 1 0 1

Ge2 S2 5.797904 1.571 17.106814 0.000 3.398 1 0 1

sw3

Ge1 S2 S2 6.809068 95.402 0.350 0.350 0.000 2.926 0.000 2.926 0.000 4.067 1 1 0 0

S1 Ge2 Ge2 3.9485645 95.402 0.350 0.350 0.000 2.926 0.000 2.926 0.000 4.067 1 1 0 0

Ge2 S1 S1 6.809068 95.402 0.350 0.350 0.000 2.926 0.000 2.926 0.000 4.067 1 1 0 0

S2 Ge1 Ge1 3.9485645 95.402 0.350 0.350 0.000 2.926 0.000 2.926 0.000 4.067 1 1 0 0

sw3

Ge1 S1 S2 22.3276985 94.400 1.571 0.350 0.000 3.398 0.000 2.926 0.000 4.292 1 1 0 0

Ge2 S1 S2 22.3276985 94.400 0.350 1.571 0.000 2.926 0.000 3.398 0.000 4.292 1 1 0 0

sw3

S1 Ge1 Ge2 12.799792 104.837 1.571 0.350 0.000 3.398 0.000 2.926 0.000 4.438 1 1 0 0

S2 Ge1 Ge2 12.799792 104.837 0.350 1.571 0.000 2.926 0.000 3.398 0.000 4.438 1 1 0 0

dump every 10 ges.sw