The ABINIT Users Mailing List ( CLOSED )

["Andrew M. Rappe" <rappe@sas.upenn.edu>]

For that matter, if you would like pseudopotentials that are accurate
and that converge well (use smaller plane wave cutoff), I would
encourage you to use OPIUM-generated pseudopotentials.

http://opium.sourceforge.net

Andrew M. Rappe

On Thu, Apr 26, 2007 at 09:06:34PM +0900 or thereabouts, Dan Ricinschi wrote:
> Hi!
> 
> I did not check your structure, but I think that you'd better use 
> Teter-type psp-s for Ti and O, as they are available on the website 
> and they are known from many studies to give reasonable results for 
> such oxides. Specifically for TiO2, if you don't know already, Mikami 
> san has calculated rutile and anatase structures with abinit some 
> years ago and you may search for his papers in JJAP to use as a reference.
> 
> Good luck,
> 
> Dan Ricinschi
>