[Pw_forum] QE-GIPAW capabilities

[Ari P Seitsonen]

Dear Davide,

   I don't qualify as a "developer" anymore/at the moment, but you are 
welcome to return back to Paris from July 1st. ;)

   Yes, it would be nice to have the full NMR for metals. While in Paris 
the previous time I used another code (now outdated I believe) for that.

     Greetings from Zurich,

        apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
   Institut für Chemie der Universität Zürich, CH-8057 Zürich
   Tel: +41 44 63 54 497  /  Mobile: +41 79 71 90 935


On Fri, 20 Jun 2014, Davide Ceresoli 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
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