forum@abinit.org

Subject: The ABINIT Users Mailing List ( CLOSED )

List archive

Re: [abinit-forum] convergence tests

From: "Jess Kondor" <kondor.jess@gmail.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] convergence tests
Date: Wed, 26 Dec 2007 11:18:55 -0600
Domainkey-signature: a=rsa-sha1; c=nofws; d=gmail.com; s=gamma; h=message-id:date:from:to:subject:in-reply-to:mime-version:content-type:references; b=g2koUWmTuuxUPtSTRWswa6immAexB9Ejcgy395z8QrQ8/a9gGHPDP5EsKiy/wNKqK8N/AapZ3CkWi6SpbmmUcGQyFPXoyYhhalTezJ9Fh1NY2Mwp8ymfB0cfYhHn9Ha1rTAbwOa/VaAa5pyuzrQjhO3nlh0cIlY6Xme9ydY0t7Q=

Dear Xavier,

Thanks for the prompt reply.

Concerning the latter, do you use ecutsm ?

Yes, I do use ecutsm (0.5 Ha)

> So, I am wondering which ecut I should use in my further
> calculations. I am going to study surfaces of my material.
>
You can likely explore your system with 45 Ry, then ... come back to
a convergence study
for the properties of the surface that you care about. Convergence
tests should
be done on the property you are interested in.

X.

Thanks for the suggestions,
JK

convergence tests, Jess Kondor, 12/26/2007
- Re: [abinit-forum] convergence tests, Xavier Gonze, 12/26/2007
  - Re: [abinit-forum] convergence tests, Jess Kondor, 12/26/2007
    - Re: [abinit-forum] convergence tests, Andrew Rappe, 12/29/2007