[Pw_forum] QE-GIPAW capabilities

[Davide Ceresoli]

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