[CP2K:10569] CELL_REF

[simin pahlavi]

Hello Juerg,
Thank you very much for your comment,
Best regards
Simin

On Tue, Jul 24, 2018 at 2:47 PM, <hut... at chem.uzh.ch> wrote:

> Hi
>
> as a rule of thumb I would give a CELL_REF approx 10% larger
> (in volume) than the largest cell expected during your simulation.
>
> 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
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com wrote: -----
> To: "cp2k" <cp... at googlegroups.com>
> From: "simin pahlavi"
> Sent by: cp... at googlegroups.com
> Date: 07/24/2018 12:10PM
> Subject: [CP2K:10568] CELL_REF
>
> Hello Cp2k users
>
> I have a question about CELL_REF  and I appreciate it if you reply me with
> the answer.
> If during the NPT simulation, the box length and volume decreases, one
> should set the CELL_REF to the final small box length? or just this
> CELL_REF works in the situation  where the Box length increases during the
> simulation?
> Thanks in advance
> Simin
>   --
>  You received this message because you are subscribed to the Google Groups
> "cp2k" group.
>  To unsubscribe from this group and stop receiving emails from it, send an
> email to cp2k+uns... at googlegroups.com.
>  To post to this group, send email to cp... at googlegroups.com.
>  Visit this group at https://groups.google.com/group/cp2k.
>  For more options, visit https://groups.google.com/d/optout.
>
>
> --
> You received this message because you are subscribed to a topic in the
> Google Groups "cp2k" group.
> To unsubscribe from this topic, visit https://groups.google.com/d/
> topic/cp2k/CFpopr2w03c/unsubscribe.
> To unsubscribe from this group and all its topics, send an email to
> cp2k+uns... at googlegroups.com.
> To post to this group, send email to cp... at googlegroups.com.
> Visit this group at https://groups.google.com/group/cp2k.
> For more options, visit https://groups.google.com/d/optout.
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180724/aa8bad31/attachment.htm>