[CP2K-user] [CP2K:15353] GEO_OPT and CELL_OPT difference

[sumit agrawal]

Thanks Matthias for the information.

On Thu, May 13, 2021 at 3:03 PM Krack Matthias (PSI) <matthi... at psi.ch>
wrote:

> Hi Sumit
>
>
>
> CELL_OPT includes GEO_OPT. It is up to you if you want to relax the cell
> of your surface or bulk system in addition to all atomic positions.
>
>
>
> M.
>
>
>
> *Von:* cp... at googlegroups.com <cp... at googlegroups.com> *Im Auftrag von *sumit
> agrawal
> *Gesendet:* Donnerstag, 13. Mai 2021 11:11
> *An:* cp... at googlegroups.com
> *Betreff:* Re: [CP2K:15352] GEO_OPT and CELL_OPT difference
>
>
>
> Thanks Matthias,
>
>
>
> One more query: If i want to calculate binding energy for "A molecule
> inside the crystal lattice and a molecule on the crystal surface". Then I
> need to do both the operation (CELL_OPT first then GEO_OPT) or only
> GEO_OPT/CELL_OPT is enough?
>
>
>
> Please let me know.
>
>
>
> THanks ,
>
> Sumit
>
>
>
> On Thu, May 13, 2021 at 2:30 PM Krack Matthias (PSI) <
> matthi... at psi.ch> wrote:
>
> Yes. GEO_OPT relaxes only the atomic positions while the cell parameters
> are kept fixed. CELL_OPT relaxes both concurrently.
>
>
>
> M.
>
>
>
> *Von:* cp... at googlegroups.com <cp... at googlegroups.com> *Im Auftrag von *sumit
> agrawal
> *Gesendet:* Donnerstag, 13. Mai 2021 10:05
> *An:* cp... at googlegroups.com
> *Betreff:* [CP2K:15350] GEO_OPT and CELL_OPT difference
>
>
>
> Hi everyone,
>
>
>
> What is the difference between RUN TYPE: GEO_OPT and CELL_OPT ? Since both
> are doing optimization.
>
>
>
> Can we do GEO_OPT for crystal lattice ?
>
>
>
>
>
> Thanks,
>
> Sumit
>
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