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Re: [abinit-forum] convergence problem with fcc Ir

From: "Anglade Pierre-Matthieu" <anglade@gmail.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] convergence problem with fcc Ir
Date: Wed, 15 Mar 2006 10:16:08 +0100
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Hi,

1)You just need to use a preconditionner ("iprcel" for instance)
2)If you are going to use larger cells you might also need to set
nnsclo >= 2
and nline >=6
3) you can re-use your already computed wave function by setting "getwfk -1"
regards

PMA

On 3/15/06, ha sa <ha_sadi@yahoo.com> wrote:
> Dear abinit users,
>
> I am doing slab calculations for Iridium (100) surface using LDA-hgh
> pseudopotential ,Idid the convergence studies with respect to ecut,kmesh,#of
> Ir layers,and # of vacuum layers, but during the calculations for a slab of
> 5 Ir layers and 7 vacuum layers the scf convergence was not reached even
> after 100 scf steps .

-

convergence problem with fcc Ir, ha sa, 03/15/2006
- Re: [abinit-forum] convergence problem with fcc Ir, Anglade Pierre-Matthieu, 03/15/2006