[CP2K-user] [CP2K:15350] GEO_OPT and CELL_OPT difference

[Krack Matthias (PSI)]

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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