[CP2K-user] [CP2K:12611] SCF Methods

Patrick Gono patri... at gmail.com
Mon Dec 9 19:07:36 UTC 2019

Dear Hepsibah,

If you are not using k-points, make sure that your results are converged
with respect to the super-cell size. You can use the MULTIPLE_UNIT_CELL
keywords in your &CELL and &TOPOLOGY sections.

As Ag2O is metallic under GGA functionals, you might eventually encounter
some difficulties with the convergence when using OT. If you do, switch to
KPOINTS instead.

Yours sincerely,
Patrick Gono

On Mon, Dec 9, 2019 at 10:17 AM Hepsibahpriyadarshini C <
heps... at srmist.edu.in> wrote:

> Which SCF method is best for studying Ag2O.. I have this doubt since OT
> does'nt support K-Points though it converges faster. Can someone please
> clarify.
> Regards
> C.Hepsibah
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