Question about CELL_OPT

[Monu Joy]

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

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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...@clarkson.edu | Mob: +1 (315) 323-4313

Web Page

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[Thomas Kühne]

Dear Manu, 

yes cell and geometry or optimized concurrently. 

Cheers, 

Thomas

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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...@mail.upb.de

+49/(0)5251/60-5726

[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...@clarkson.edu | Mob: +1 (315) 323-4313

Web Page

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