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

[Thomas Kühne]

Dear Manu, 

yes cell and geometry or optimized concurrently. 

Cheers, 
Thomas

> 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>
> ======================================
> 
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==============================
Thomas D. Kühne
Dynamics of Condensed Matter
Chair of Theoretical Chemistry
University of Paderborn
Warburger Str. 100
D-33098 Paderborn
Germany
tdku... at mail.upb.de
+49/(0)5251/60-5726

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