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Re: [abinit-forum] different PP in geometry optimization and response function calculation

From: "Anglade Pierre-Matthieu" <anglade@gmail.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] different PP in geometry optimization and response function calculation
Date: Tue, 11 Sep 2007 10:21:06 +0200
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Hi

If you optimize with one PP and then do the response function with an
other, your response function calculation, although perfectly
sensible, will probably be done out of "optimum" state since the exact
optimum of the PPs are likely different.
For instance you will get a different pressure than the one you have
opimized for. Etc.
The difference may not be tremedous (for instance you can see an
example on aluminium here:
http://anglade.googlepages.com/anglade-abinit-hands-on.pdf).
But you must know there will be some.

PMA

On 9/11/07, shinekin <shinekin@hotmail.com> wrote:
>
>
> Hi all,
>
> can i perform geometry optimization and response function calculation
> with different PP ? say, USPP and Norm-comservation PP ?
>
> why ? thanks in advance!
>
> Regards
> Shinekin
>
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--
Pierre-Matthieu Anglade

different PP in geometry optimization and response function calculation, shinekin, 09/11/2007
- Re: [abinit-forum] different PP in geometry optimization and response function calculation, Anglade Pierre-Matthieu, 09/11/2007