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 & Universit? 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://www.democritos.it/pipermail/pw_forum/attachments/20090227/6fde4651/attachment.htm
