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Re: [abinit-forum] non-periodic system

From: "Anglade Pierre-Matthieu" <anglade@gmail.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] non-periodic system
Date: Sat, 15 Jul 2006 22:06:46 +0200
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Abinit, up to v5.1 is only doing fully periodic calculations. The most
proper way for your problem is to use big to very big cells. And
evaluate the convergence of results with respect to cell size.
To include extra charges you must add a compensation charge in the
background. see keyword "charge".
regards

PMA

On 7/15/06, Andrey Khavryuchenko <akhavr@gmail.com> wrote:

Hi!

Abinit tutorial contains example of calculating the slab, which defines a
3d-periodic system with big vacuum layer.

OTOH, the abinit documentation mentions keyword vacuum.

What is the proper way to calculate isolated, non-periodic system? How can
I define, then, it's charge and multiplicity?

Thanks in advance.

--
Andrey V Khavryuchenko
Software Development Company http://www.kds.com.ua/

--
Pierre-Matthieu Anglade

non-periodic system, Andrey Khavryuchenko, 07/15/2006
- Re: [abinit-forum] non-periodic system, Anglade Pierre-Matthieu, 07/15/2006
  - Re: non-periodic system, Andrey Khavryuchenko, 07/17/2006
    - Re: [abinit-forum] Re: non-periodic system, Anglade Pierre-Matthieu, 07/17/2006
      - Re: non-periodic system, Andrey Khavryuchenko, 07/17/2006
- Re: [abinit-forum] non-periodic system, Nuno A. G. Bandeira, 07/15/2006