[CP2K-user] [CP2K:15396] Keywords in KPOINTS section

[sumit agrawal]

Hii,

I am also confused with this section. Can anybody explain what the below
input will do.  What is the meaning of SCHEME, FULL_GRID. Actually I want
to calculate the lattice constant for an argon unit cell.

&KPOINTS
   SCHEME  MONKHORST-PACK  8  8  8
   FULL_GRID  .TRUE.
&END KPOINTS

On Mon, May 17, 2021 at 6:13 PM <hut... at chem.uzh.ch> wrote:

> Hi
>
> some additional information on the kpoints keywords:
>
> FULL_GRID T/F : If false uses time reversal to reduce number of k-points
> (default)
> Symmetry T/F  : Reduces number of kpoints according to symmetry operations
> (this is
>                 currently not availbale in CP2k)
> Wavefunction Real/Complex : orbitals in kpoint calculations are by default
> complex.
>                             For some specific choices of kpoints (gamma
> point, zone boarders)
>                             wfn can be chosen to be real.
>
> regards
>
> Juerg Hutter
> --------------------------------------------------------------
> Juerg Hutter                         Phone : ++41 44 635 4491
> Institut für Chemie C                FAX   : ++41 44 635 6838
> Universität Zürich                   E-mail: hut... at chem.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com wrote: -----
> To: cp... at googlegroups.com
> From: "Lucas Bandeira"
> Sent by: cp... at googlegroups.com
> Date: 05/16/2021 07:09PM
> Subject: [CP2K:15388] Keywords in KPOINTS section
>
> 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?
>
> Yours sincerely,
>
> Lucas Bandeira
>
>
>
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