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Re: [abinit-forum] problem about ecut for CdS

From: "Anglade Pierre-Matthieu" <anglade@gmail.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] problem about ecut for CdS
Date: Tue, 15 Apr 2008 09:48:53 +0200
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Hi,

1) Have you checked the convergence with respect to ecut on a simple cell ?
2) to improve convergence try to play with "iprcel", "nnsclo", and "nline"
3) For a cluster it may be wise to try the BigDFT part of Abinit if
the cluster is not a metal. Is it ?

regards

PMA

On Fri, Apr 11, 2008 at 2:41 PM, <pratik_8mar@yahoo.com> wrote:
> dear abinit users
>
> i am trying to optimize CdS 10 atom cluster. For the
> parameters given below. It is not able to converge at nstep=100 even.. so
> is
> there any problem with ecut ? even run time is also very long .. so how
> can i
> reduce run time for optimizing this structure.. what should be the
> appropriate
> value of ecut for this system?
>
> ------------------------------------------------------------------------------------------------------------------------------------------------
>
> acell 40 40 40
> rprim 1 0 0 0 1 0 0 0 1
> ntypat 2
> znucl 16 48
> typat 2 6*1 3*2
> xangst
> 1.4542761005 1.4542820399 1.4542761005
> 2.9065216564 2.9065292660 -0.0020529726
> 2.9065216564 2.9065292660 5.8188963462
> 2.9065256163 -0.0020411016 2.9065253141
> 2.9065256163 5.8189082172 2.9065253141
> -0.0020532748 2.9065295676 2.9065216564
> 5.8188960440 2.9065295676 2.9065216564
> 4.3607977564 4.3608113059 1.4522231278
> 4.3608017167 1.4522409389 4.3608014140
> 1.4522228257 4.3608116081 4.3607977564
>
> natom 10
> diemac 12
> toldff 5.0d-4
> ionmov 7
> ecut 900 ev
> iscf 7
> nstep 100
> ixc 11
> kptopt 0
> nkpt 1
> kpt 0 0 0
> ntime 5
> nsym 1
> chkprim 0
> optcell 0
>
> --------------------------------------------------------------------------------------------------------------------------------------------
>

--
Pierre-Matthieu Anglade

[abinit-forum] problem about ecut for CdS, pratik_8mar, 04/11/2008
- Re: [abinit-forum] problem about ecut for CdS, Anglade Pierre-Matthieu, 04/15/2008