The ABINIT Users Mailing List ( CLOSED )

[Dan Ricinschi <ricinski@semi.ee.es.osaka-u.ac.jp>]

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