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Re: [abinit-forum] question about pseudopotential

From: "Anglade Pierre-Matthieu" <anglade@gmail.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] question about pseudopotential
Date: Fri, 8 Jun 2007 09:53:43 +0200
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Hi,

I'm not sure I understand your question correctly. I would define a good pseudopotential as either :
1) a pseudo potential that reproduce as precisely as possible the properties of the all electron computations for the same kind of systems.
2) or as a pseudopotentials that reproduce closely the known properties of your system.

The first definition is that of a good abinitio pseudopotential and the second that of a good empirical pseuodpotential.

Now, between two pseudo that have the same qualities with respect to those two points the best is probably the smoother that is the one that uses the smallest cutoff energy.

best,

PMA

On 6/7/07, m_mousavi1980@yahoo.com <m_mousavi1980@yahoo.com> wrote:

Hi

How can i understand good pseudopotential for zno ?

best regards

--
Pierre-Matthieu Anglade

question about pseudopotential, m_mousavi1980, 06/07/2007
- Re: [abinit-forum] question about pseudopotential, Anglade Pierre-Matthieu, 06/08/2007