[CP2K:8263] Cutoff distance question

[Yiyang]

Dr Hutter,

Thank you so much for your reply. I realized that there are some 
inconsistency in my previous
cp2k script, and I am fixing them now. Hopefully I will have improved 
result.

Best
Yiyang


On Monday, October 17, 2016 at 10:53:37 PM UTC-7, jgh wrote:
>
> Hi 
>
> 1) Use 0.5*Cell_size unless you have very large cells. 
> 2) vdW pair potentials can correctly use multiple cells. 
>    There is no problem in having a cutoff >> Cell_size. 
>    The long range correction should only be used for nearly isotropic 
> systems. 
> 3) vdW non_local calculates the interaction potential using FFTs, 
>    including long range corrections. 
>
> regards 
>
> Juerg Hutter 
> -------------------------------------------------------------- 
> Juerg Hutter                         Phone : ++41 44 635 4491 
> Institut für Chemie C                FAX   : ++41 44 635 6838 
> Universität Zürich                   E-mail: hut... at chem.uzh.ch 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20161018/a2004c4d/attachment.htm>