[Pw_forum] about neb
g0203654 at nus.edu.sg
Wed Jun 9 11:27:59 CEST 2004
Dear Dr. Baroni,
I have thought of another way to calculate the norm mode of small
molecular absorbed on a surface.
The idea is quite simple. Since the frequency is related closely to the
mass, then in the input file, I can set the mass of atoms in the slab to
a very large value so that the correspondent frequencies are greatly
lowered so the norm mode of small molecular absorbed can be figured out.
Just give me some comments on this and how to give a zero point energy
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the users