[Pw_forum] paramagnetic defects in solids

[Sanda Botis]

Dear Ari,

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

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).

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'll let you know how things progress.

Cheers,
Sanda

On Fri, Feb 27, 2009 at 12:30 AM, Ari P Seitsonen <ari.p.seitsonen at iki.fi>wrote:

>
> Dear Sanda,
>
>  We do not yet have extensive experience on the implementation, but it
> should work, in particular for solids (the GIPAW method, needed for the g
> tensor, was designed in particular for this purpose). The computational cost
> of hyper-fine constants is vanishing after you have obtained the optimised
> wave functions (and geometry, if you did optimise it), it is simple
> post-processing tool. The calculation of the g tensor is more
> time-consuming, maybe a about ten times the calculation of the
> self-consistent electronic structure.
>
>  If you do use the code, please let us know about your experiences, so that
> we can further develop the code. And please do not forget that you need the
> pseudo potentials with the GIPAW reconstruction data; some are given at
> http://www.impmc.jussieu.fr/~software/gipaw/
> together with (very basic) information on how to generate the projectors
> for the reconstruction.
>
>    Greetings from Paris,
>
>       apsi
>
>
>
> On Thu, 26 Feb 2009, Sanda Botis wrote:
>
> Hi everyone,
>>
>> I would like to know if anyone has experience working on paramagnetic
>> defects in solids and using QE. I know that the 4.0 version is supposed to
>> be able to calculate g-tensors and hyperfine constants but I am not sure
>> how
>> well it works for solids and how computationally demanding this type of
>> calculations are.
>>
>> Maybe you can give me a few suggestions based on your experience with QE.
>>
>> Thank you,
>> Sanda
>>
>>
> --
>
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
>  Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
>  IMPMC, CNRS & Université Pierre et Marie Curie
>  Tel: +33-1-4427 7542, Fax: +33-1-4427 3785, GSM: +33-6-6736 3820
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20090227/6fde4651/attachment.html>