[CP2K-user] [CP2K:14084] Question about CELL_OPT

Thomas Kühne tku... at gmail.com
Sun Oct 18 22:38:06 UTC 2020

Dear Manu, 

yes cell and geometry or optimized concurrently. 


> Am 19.10.2020 um 00:36 schrieb Monu Joy <jo... at clarkson.edu>:
> Hi there
> I am relatively new in CP2K and I have a quick question regarding CELL_OPT. If I run a CELL_OPT, does it mean that the cell and geometry are getting optimized or just the cell is getting optimized...?
> -Monu
> ======================================
> Monu Joy
> Graduate Student & Teaching Assistant
> Functional Materials Design & X-ray Diffraction Lab (Office: CAMP 328)
> Department of Chemistry & Biomolecular Science, Box 5814
> Clarkson University, Potsdam, NY 13699, USA
> E-mail: jo... at clarkson.edu <mailto:jo... at clarkson.edu> | Mob: +1 (315) 323-4313
> Web Page <https://www.sites.google.com/site/mycrystchem/contact-me?authuser=0>
> ======================================
> -- 
> 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 cp... at googlegroups.com <mailto:cp... at googlegroups.com>.
> To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/CAFc%2B48Xbj_psJQJoBHT6gXSGsUAZyGH0hTDg%2BpFVDkgEzn-PZg%40mail.gmail.com <https://groups.google.com/d/msgid/cp2k/CAFc%2B48Xbj_psJQJoBHT6gXSGsUAZyGH0hTDg%2BpFVDkgEzn-PZg%40mail.gmail.com?utm_medium=email&utm_source=footer>.

Thomas D. Kühne
Dynamics of Condensed Matter
Chair of Theoretical Chemistry
University of Paderborn
Warburger Str. 100
D-33098 Paderborn
tdku... at mail.upb.de

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20201019/8d1dc48f/attachment.htm>

More information about the CP2K-user mailing list