[Pw_forum] QE-GIPAW capabilities

[Kris Harris]

I'm interested in some 1H shifts for hydroxides on a metal surface, so the
orbital terms are hopefully(?) not so influenced by the metallic character,
while the Knight shift is probably important.  Though I'm not sure if the
Knight shift calculation runs into the same difficulties with sensitivity
to smearing method.

There are some other nuclei inside the metal itself that would also likely
tell me something about the structure.  Getting the orbital shift right
seems an open question still from the old mailing list comments, can I fool
around with calculation results versus smearing method in the current (5.1)
version or is that only with developer versions?

thanks,
Kris


On Fri, Jun 20, 2014 at 11:22 AM, Davide Ceresoli <
davide.ceresoli at istm.cnr.it> wrote:

> Dear Kris,
>      up to now, only the orbital shift is calculated, but I've found
> very different results depending on the smearing method.
>
> Regarding the Knight shift, I've been quite busy and I could not
> overcome the "activation" barrier.
>
> To the other developers: how about a three days hackathon?
>
> Best,
>      Davide
>
>
>
> On 06/19/2014 05:56 PM, Kris Harris wrote:
> > Hi,
> >
> > I don't think this has been asked since the last revision of the code,
> so I'll
> > ask for an update: any chance v. 5.1 or the SVN tree can be used for
> Knight
> > shifts in metallic systems?
> >
> > I've got some interesting experimental shifts in a metallic system, and
> I'd
> > really like to use QE-GIPAW to reproduce/understand them and perhaps
> select
> > between possible structural models.
> >
> > thanks,
> > Kris
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20140620/dbb66811/attachment.html>