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

[Jürg Hutter]

Hi

I don't know about 7.1, but in 2024.2 you can use the GENERAL Keyword.
See ../tests/QS/regtest-kp-2/C_bs.inp

&KPOINTS
FULL_GRID ON
KPOINT 0.341666666667 0.3166666666667 0.0 1.
KPOINT 0.333333333333 0.3333333333333 0.0 1.
KPOINT 0.32 0.32 0.0 1.
PARALLEL_GROUP_SIZE 0
SCHEME GENERAL
SYMMETRY OFF
&END KPOINTS

regards
JH

________________________________________
From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Lucas Lodeiro <eluni...@gmail.com>
Sent: Saturday, August 24, 2024 12:43 AM
To: cp...@googlegroups.com
Subject: [CP2K:20613] Problems with KPOINTS SCHEME

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