[CP2K:2327] PW_GRID

Juerg Hutter hut... at pci.uzh.ch
Fri Oct 2 08:52:24 CEST 2009


Hi

The difference is related to symmetry (G <-> -G) and the
type of cutoff (spherical, full) used in setting up
the PW grids. I would advice you to use the default settings.

regards

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, 1 Oct 2009, obo wrote:

>
> Dear cp2k users,
>
> I've found in the input section three kinds of pw_grids.
> But i'm not sure how they are working. With the kind NS-Halfspace it
> was possible to treat bigger cell sizes without a lack of memory. Can
> somebody give me an advice whats the difference between these grids.
> thanks
> Oliver
> >
>



More information about the CP2K-user mailing list