forum@abinit.org

Subject: The ABINIT Users Mailing List ( CLOSED )

List archive

R: [abinit-forum] unexpected states within the band gap

From: Javier Torres <javier.torres@unito.it>
To: forum@abinit.org
Subject: R: [abinit-forum] unexpected states within the band gap
Date: Mon, 22 May 2006 11:59:55 +0200 (CEST)

Hello

I'm not an expert, but I wanted to suggest you increase the tolerance in the GS calculation, If you use a well-converged GS calculation maybe your results can change... Another thing is the ecut value... If you didn't perform a convergence test for diverse ecut values, it 's good idea to do it before continue with your work...

Maybe these can not solve your problems, but try them...

Kind regards

F. Torres

R: [abinit-forum] unexpected states within the band gap, Javier Torres, 05/22/2006
- <Possible follow-up(s)>
- Re: R: [abinit-forum] unexpected states within the band gap, ajlu, 05/23/2006