[Pw_forum] paramagnetic defects in solids

[Ari P Seitsonen]

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
>

-- 
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   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