[CP2K-user] Keywords in KPOINTS section
bandeir... at gmail.com
Sun May 16 17:08:51 UTC 2021
Dear cp2k community,
I am trying to understand some of the keywords in the KPOINTS section. They
are the WAVEFUNCTIONS, FULL_GRID, and SYMMETRY keywords.
If I set FULL_GRID TRUE, will integrals also be evaluated outside the
Irreducible Brillouin Zone? Or this keyword has nothing to do with it. When
should I set it to TRUE or FALSE?
About the WAVEFUNCTION keyword, when should I set it to REAL or to COMPLEX?
In the cp2k exercise to compute the band structure of graphene, it was set
to REAL, but I had some problems using it for metallic systems, so I
swapped it to COMPLEX.
About the SYMMETRY keyword, I am optimizing the geometry of a cubic
metallic bulk. So it is OK to set it to TRUE. But, when working with slabs,
I should set it to FALSE, because the vacuum layer removes the symmetry of
the system. Is that right? Could somebody give me other examples of when I
should set it to TRUE or FALSE?
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