[CP2K-user] [CP2K:12613] SCF Methods

[Hepsibahpriyadarshini C]

I'll try it out Patrick.. So If I'll have to include K-points its better
that I go with Diagonalisation procedure right...

Yours sincerely,
Hepsibah.C

On Tue, Dec 10, 2019 at 12:37 AM Patrick Gono <patri... at gmail.com>
wrote:

> 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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