[ase-users] Cp2k kpoints on ASE

[Ask Hjorth Larsen]

Dear Hasan,

Am Do., 28. Mai 2020 um 20:39 Uhr schrieb Hasan Al-Mahayni via
ase-users <ase-users at listserv.fysik.dtu.dk>:
>
> Hello,
>
> While reading the cp2k page on the ase website, I noticed there was no arguments that allow you to define kpoints. Is there a way to define kpoints on ase with cp2k?.

The cp2k calculator can probably forward most arguments directly to
cp2k.  Maybe you can specify a keyword directly and it works?

However it's true that the cp2k calculator does not accept the
standardized kpts keyword from ASE. Someone would be very welcome to
implement it.  There was an old merge request doing this:
https://gitlab.com/ase/ase/-/merge_requests/330/

But we dropped it because cp2k did not have very good support for some
of the quantities.  The goal was to get band structures and so on,
which of course goes somewhat beyond just taking standardized kpoints
input.

Best regards
Ask

> _______________________________________________
> ase-users mailing list
> ase-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users