forum@abinit.org
Subject: The ABINIT Users Mailing List ( CLOSED )
List archive
- From: Matthieu Verstraete <mjv500@york.ac.uk>
- To: forum@abinit.org
- Subject: Re: [abinit-forum] Why my SCF calculation does not converge?
- Date: Mon, 23 Oct 2006 12:42:17 +0100 (BST)
GGA can be more sensitive to vaccuum (certain terms can diverge when n ->0 though this should be treated properly in abinit kudos for Xavier), need higher ecut or other convergence parameters. Try other iscf values, nline variables, or just be happy with 10-10 which is not bad for tolvrs.
Matthieu
--
================================================================
Dr. Matthieu Verstraete mailto:mjv500@york.ac.uk
Dept. of Physics, University of York, tel: +44 1904 43 22 08
Heslington, YO10 5DD York, United Kingdom fax: +44 1904 43 22 14
- Why my SCF calculation does not converge?, 张�s, 10/23/2006
- Re: [abinit-forum] Why my SCF calculation does not converge?, Matthieu Verstraete, 10/23/2006
- Re: [abinit-forum] Why my SCF calculation does not converge?, Konstantin Rushchanskii, 10/23/2006
- Re: [abinit-forum] Why my SCF calculation does not converge?, Anglade Pierre-Matthieu, 10/23/2006
- Re: [abinit-forum] Why my SCF calculation does not converge?, Matthieu Verstraete, 10/23/2006
- Re: [abinit-forum] Why my SCF calculation does not converge?, Anglade Pierre-Matthieu, 10/23/2006
- Re: [abinit-forum] Why my SCF calculation does not converge?, Matthieu Verstraete, 10/23/2006
- Re: [abinit-forum] Why my SCF calculation does not converge?, Anglade Pierre-Matthieu, 10/23/2006
- Re: [abinit-forum] Why my SCF calculation does not converge?, Konstantin Rushchanskii, 10/23/2006
- Re: [abinit-forum] Why my SCF calculation does not converge?, Anglade Pierre-Matthieu, 10/23/2006
- Re: [abinit-forum] Why my SCF calculation does not converge?, Anglade Pierre-Matthieu, 10/23/2006
- Re: [abinit-forum] Why my SCF calculation does not converge?, Matthieu Verstraete, 10/23/2006
Archive powered by MHonArc 2.6.16.