The ABINIT Users Mailing List ( CLOSED )

[pierre.boulenc@isen.fr]

Hello all,

I'm trying to compute the band structure of a crystal with La using the GWA. 
The problem is that it seems impossible to use the HGH pseudopotential for La 
(in version 4.4.3) as one cannot use pseudopotentials with more than one 
projector per angular momentum channel. Is it the same for the latest version 
of Abinit?

Has anybody built a Troullier-Martins-like pseudopotential for La with 
semicore electrons, I mean with the 5p and 4f in addition to the 5d and 6s? 
When I use the "standard" (given on the Abinit web site) La 
TM-pseudopotential, I have much more trouble getting a good cell parameter 
and also a "good" LDA band structure than using HGH pseudopotential for La.

Thanks for your help.

Regards,

Pierre Boulenc