[Wien] Transition-State/NEB Calculations

[Víctor Luaña Cabal]

* Laurence Marks <L-marks at northwestern.edu> [2018-06-15 07:49:51 -0500]:
> Dear All,
> 
> I am part way through developing new code for transition-state (TS)
> calculations. I observed one thing which may be "well-known" with other
> codes; since currently WIen2k cannot do such calculations I have no
> experience. The observation is that at/near the TS one needs a fairly good
> k-mesh, just using gamma fails. (This may be a Wien2k phenomenon.) Has
> anyone heard of this?

Prof. Marks,

I have no experience in solid state calculations but, regarding
molecules, it is kind of normal that TS become problematic to find.
In a minimum all gradient paths arrive to the critical point you are
looking for. In a TS you have gradient paths coming to but also a
gradient line escaping from the critical point.

Under "morse theory gradient flow" you will find scores of material.

Good luck developing the TS code! It will be a much appreciated addition
to wien2k, imho.

Best regards,
             Víctor Luaña
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