[Pw_forum] paramagnetic defects in solids

[Goranka Bilalbegovic]

On Fri, Feb 27, 2009 at 9:05 PM, Sanda Botis <sandabotis at gmail.com> wrote:
> Dear Ari,
>
> Thank you for the reply.

I will try to answer some questions because I am not sure that Ari will
answer this weekend and it looks that you will like to continue immediately.

>I tried to access the GIPAW pseudo-potentials but
> it looks like "The page cannot be found".

Yes, something is wrong with these links, but it is possible to see the
GIPAW pseudopotentials on Ari's page:
http://www-ext.impmc.jussieu.fr/~software/gipaw/PP_LIBRARY/

> A more specific question about the pseudo-potentials: Do I need to do all
> the calculations (scf, geometry optimisation of my system, hyperfine
> structure, g tensors) with the GIPAW pp, or could it be done in 2 steps
scf
> and geom optimisation with a set of pp and hyperfine structure + g tensor
> calculations with GIPAW pp. My guess is that I would have to use the GIPAW
> pp for the entire process which means that I really need to generate my
own
> GIPAW pp (since I see there there are a limited no. of GIPAW pp
available).

Yes, I think you are right: the GIPAW pseudopotentials are used for the
entire process. But perhaps, if the first steps are already done in the
Quantum Espresso (pwscf) with other pseudopotentials, then output geometries
are not very far from GIPAW ones.

> I am really determined to use the code (since one of my committee members
> think that is so much better that another code that I have been using).:)

I agree with your committee member.:)

Best regards,

Goranka Bilalbegovic,
Department of Physics, Faculty of Science,
University of Zagreb, Croatia
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