[CP2K-user] [CP2K:12316] Wannier function calculation

[Patrick Gono]

Dear Shyam,

You can select which states to localize either through their index (keyword
LIST in CP2K_INPUT <https://manual.cp2k.org/trunk/CP2K_INPUT.html> /
FORCE_EVAL <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html> / DFT
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html> / LOCALIZE
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/LOCALIZE.html>),
or by selecting an energy range. Likewise, you can select which orbitals
are to be printed in the form of a cube file by selecting their indexes via
the keyword CUBES_LIST
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/LOCALIZE/PRINT/WANNIER_CUBES.html#CUBES_LIST>
in the subsection CP2K_INPUT <https://manual.cp2k.org/trunk/CP2K_INPUT.html>
/ FORCE_EVAL <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html> /
DFT <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html> /
LOCALIZE
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/LOCALIZE.html> /
PRINT
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/LOCALIZE/PRINT.html>
/ WANNIER_CUBES.
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/LOCALIZE/PRINT/WANNIER_CUBES.html>

The localized orbitals are ordered by their respective energy.

You can print the Wannier centers as an .xyz file via CP2K_INPUT
<https://manual.cp2k.org/trunk/CP2K_INPUT.html> / FORCE_EVAL
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html> / DFT
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html> / LOCALIZE
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/LOCALIZE.html> /
PRINT
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/LOCALIZE/PRINT.html>
/ WANNIER_CENTER
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/LOCALIZE/PRINT/WANNIER_CENTERS.html>.
I prefer to print the positions of the ions as well, makes it easier to
inspect the whole thing. You can do that by switching on the keyword
IONS+CENTERS in that same subsection.
You can then use VMD (https://www.ks.uiuc.edu/Research/vmd/), or a program
of your choice, to plot the Wannier centers (+ions, optionally). This
allows you to locate in space the centers of interest. You then look at
their indexes and find the appropriate cube files.

So, my general workflow is to:
1) localize all orbitals but only print out centers + ions
2) inspect using a script, or visually, and identify which wannier orbitals
are of interest
3) rerun and compute the cubes corresponding to these centers.

Alternatively, if you have only a few hundred of them (and are not limited
by memory), you can print out all cube files at the start and then retain
only those that interest you.

Yours sincerely,
Patrick Gono

On Mon, Oct 7, 2019 at 12:04 PM SS <shya... at gmail.com> wrote:

> Dear cp2k users
>
> I want to run wannier function calculations of my system  (Metal aqua
> complex) using cp2k. I followed the tutorials given in the cp2k forum
> related to wannier function calculations. When I follow the same procedure
> in my system it's writing cube files. (A large number of cube files as my
> system has near 300 atoms including metal).
>
> My queries are
> 1) How to find out which cube file has the information corresponding to
> the metal.
> 2) How to identify the wannier functions which are associated with the
> metal and to visualize it.
>
> Thank You
> Shyam
>
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