MEPs calculations with NEB
Posted: Sun Jun 04, 2006 5:43 am
I have obtained a MEP with several imganes.
I want to use interpolation method to saddle point
energy, but I don't know how to determine reaction coordinate's scale. Can I use the image's distance
in the OUTCAR file ?
Thanks in advance !
I want to use interpolation method to saddle point
energy, but I don't know how to determine reaction coordinate's scale. Can I use the image's distance
in the OUTCAR file ?
Thanks in advance !