[CP2K-user] [CP2K:15352] GEO_OPT and CELL_OPT difference

[Krack Matthias (PSI)]

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<mailto: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<mailto:cp... at googlegroups.com> <cp... at googlegroups.com<mailto:cp... at googlegroups.com>> Im Auftrag von sumit agrawal
Gesendet: Donnerstag, 13. Mai 2021 10:05
An: cp... at googlegroups.com<mailto: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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