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
