[CP2K-user] [CP2K:20613] Problems with KPOINTS SCHEME

[Lucas Lodeiro]

Hi all!

Currently I need to run some calculations in CP2K with the same (most
similar) framework of VASP... Particularly with the kpojnt grid, VASP
computations are done with GAMMA 2x2x1 grid.
I cannot do it with CP2K.

Currently I am using the 7.1 version. When I use the SCHEME MONKHORST-PACK
2x2x1 I am obtaining the shifted grid (out of GAMMA point), and there is no
keyword to fix the shift and obtain the gamma centered grid.
When I try to use different schemes, for example MACDONALD and GENERAL the
calculation abort with the message: CPASSERT failed kpoint types.F:544 and
CPASSERT failed kpoint types.F:240 , respectively.
Finally, the GAMMA options just run a gamma centered with a single kpoint...

So I could not do a calculation with gamma centered 2x2x1 grid.

How can a deal with this problem? The MACDONALD and GENERAL schemes are not
working in the 7.1 version?

Regards - Lucas Lodeiro

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