[Pw_forum] Status of NMR Project
ceresoli at sissa.it
Mon Sep 11 08:56:26 CEST 2006
Josef Zwanziger wrote:
> Dear Colleagues,
> can someone provide an update to the status of incorporating GIPAW into
> pwscf? Last fall the information was that the project was back on after a
> pause, I wonder how things are going now?
> Thanks much,
> Joe Zwanziger
> Dept. of Chemistry
> Dalhousie University
Yes, in June we've put in the Pickard-Mauri GIPAW method for computing
the NMR and EPR. It's in the CVS version, in the NMR_new directory.
Right now, only the "bare" term is implemented. A. Seitsonen and U.
Gerstmann have just implemented the reconstruction part. The code needs
to be cleaned up and tested extensively. We are 2-3 ppm off
the reference calculations done with an other code and we are
currently investigating. I hope everything will be fixed within
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