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Re: [abinit-forum] pseudo question

From: Anglade Pierre-Matthieu <anglade@gmail.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] pseudo question
Date: Mon, 20 Apr 2009 08:53:00 +0200
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Hi,

It is not uncommon to use a pseudopotential with a different XC
functional than the one it was intended for. It is even not unusual to
use LDA pseudopotential with GGA and vice versa. So basically what you
have to do is simply to add "ixc 2" into your input file. Obviously if
you want to be a little more "self consistent" you would have to
create a new pseudopotential using this P.&Z. parametrization for XC
functional.

regards

PMA

On Sun, Apr 19, 2009 at 7:20 PM, florine bonald
<florine.bonald@gmail.com> wrote:
> Hi,
>
> I have used TM pseudopotential for my calculation with ixc=1 but now I want
> to shift to ixc=2 which is parametrized by Perdew and Zunger. What changes I
> should consider on the pseudo to have this ixc in my input file?
>
> Regards,
> Florin
>

--
Pierre-Matthieu Anglade

[abinit-forum] pseudo question, florine bonald, 04/19/2009
- Re: [abinit-forum] pseudo question, Anglade Pierre-Matthieu, 04/20/2009
  - Re: [abinit-forum] pseudo question, florine bonald, 04/20/2009
    - Re: [abinit-forum] pseudo question, Anglade Pierre-Matthieu, 04/20/2009