[CP2K:2128] Gamma point shift

Juerg Hutter hut... at pci.uzh.ch
Thu Jun 11 16:09:31 CEST 2009


Dear Magali

unfortunately, this is currently not possible. The problem is
that a shifted special point requires a complex wavefunction.

best wishes

Juerg

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich           E-mail: hut... at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------


On Thu, 11 Jun 2009, Magali wrote:

>
> Hi,
>
> I would like to know if it is possible to do a calculation with the
> position of the Gamma point slightly shifted and not in (0,0,0) ?
> Is this option available in the current version and if yes, where
> should I specify it ?
>
> Thanks a lot,
>
> Magali
> >
>



More information about the CP2K-user mailing list