[CP2K-user] [CP2K:14085] Question about CELL_OPT

[Monu Joy]

Thank you so much, Thomas, for your quick response...

-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 | Mob: +1 (315) 323-4313
Web Page
<https://www.sites.google.com/site/mycrystchem/contact-me?authuser=0>
======================================


On Sun, Oct 18, 2020 at 6:38 PM Thomas Kühne <tku... at gmail.com> wrote:

> 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 | 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
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