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["Anglade Pierre-Matthieu" <anglade@gmail.com>]

---------- Forwarded message ----------
From: Anglade Pierre-Matthieu <anglade@gmail.com>
Date: Nov 13, 2006 2:19 PM
Subject: Re: [abinit-forum] GGA pseudopotential
To: forum@abinit.org

Hi,

You can also try LDA pseudopotentials you know ? As long as you check transferability there is no (almost) problem using a LDA pseudo with GGA.
The other simple option is to try to give a look at the opium pseudopotential generator. It can make pseudo very easily. And you may be able to get what you want...

regards


PMA

On 11/13/06, amall ramanathan < paddu46@yahoo.com> wrote:

Hi Everybody,

There is something seriously wrong with the 23.V.GGA.fhi pseudopotential for the element Vanadium. When I did a spin polarised calculation for bulk Vanadium, with a ecut of 40 Ha, and grid 8 8 8, I get a large magnetic moment of 1.76 Bohr magneton. Bulk Vanadium is definitely not magnetic and it is supposed to have zero spin. I tried with different lattice constants from 5.6 to 5.8 Bohr and it always gave the same large value.

I am desperately in need of a dependable GGA pseudopotential for Vanadium that I could use in Abinit. I would be very grateful to anybody who can send me one.

Thanks,

Amall.

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-- 
Pierre-Matthieu Anglade


-- 
Pierre-Matthieu Anglade