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[florine bonald <florine.bonald@gmail.com>]

Hello,

Thanks for the reply.

As you know, if we insert ixc other than 1, we receive a warning that reminds the the difference of XC with the pseudo's. I want to know if this different XC (in this case P.&Z. parametrization &...) has its effect on the calculation the same as we regenerate the pseudopotential with the said parametrization?

Best regards,
Florin

On Mon, Apr 20, 2009 at 11:53 AM, Anglade Pierre-Matthieu <anglade@gmail.com> wrote:

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