forum@abinit.org

Subject: The ABINIT Users Mailing List ( CLOSED )

List archive

Re: FW: Re: [abinit-forum] Convergence worse with higher cutoff on CaFeO2,5.

From: "Anglade Pierre-Matthieu" <anglade@gmail.com>
To: forum@abinit.org
Subject: Re: FW: Re: [abinit-forum] Convergence worse with higher cutoff on CaFeO2,5.
Date: Wed, 15 Mar 2006 16:06:43 +0100
Domainkey-signature: a=rsa-sha1; q=dns; c=nofws; s=beta; d=gmail.com; h=received:message-id:date:from:to:subject:in-reply-to:mime-version:content-type:content-transfer-encoding:content-disposition:references; b=trR90ALjq1jMUd8pKuI3XfldG6zpCp93j3JuS2z7Z89kQFxu2OnNdYGPaMG6q60Xe7rN/SOXWW2KsJnf5h8BmVvSBbydFHjGky6zARdToNjlpdNyqaftLh/hCFKRTID9YX3sP/M4Kirf26p6EaqoCHn1VkNC5xi7XiCXpH3UVQQ=

The RPA approximation (iprcel 4x) is not compatible with every kinds
of pseudo potentials. It may be the reasons for the error you
encounter here. I've tryed your input file with trouiller -martins and
my suggested modifications. Althought the convergence is
awfully/astonishingly slow (for the first step) it seems to work.

--
Pierre-Matthieu Anglade

Re: Re: [abinit-forum] Convergence worse with higher cutoff on CaFeO2,5., eibl, 03/13/2006
- RE: Re: [abinit-forum] Convergence worse with higher cutoff on CaFeO2,5., Stephane BECU, 03/13/2006
- Re: Re: [abinit-forum] Convergence worse with higher cutoff on CaFeO2,5., Anglade Pierre-Matthieu, 03/13/2006
  - Re: Re: [abinit-forum] Convergence worse with higher cutoff on CaFeO2,5., Anglade Pierre-Matthieu, 03/13/2006
- <Possible follow-up(s)>
- FW: Re: [abinit-forum] Convergence worse with higher cutoff on CaFeO2,5., Stephane BECU, 03/13/2006
- Re: FW: Re: [abinit-forum] Convergence worse with higher cutoff on CaFeO2,5., eibl, 03/15/2006
  - Re: FW: Re: [abinit-forum] Convergence worse with higher cutoff on CaFeO2,5., Anglade Pierre-Matthieu, 03/15/2006