I want to plot the wavefunctions related to HOMO/LUMO. Also, I want to do
COOP analysis.

>From the SIESTA manual, I can setup to write the wavefunctions associated
to a set of bands or selecting them by energy:

*"The user can optionally request that the wavefunctions corresponding to
the computed bands bewritten to file. They are written to the
SystemLabel.bands.WFSX file."*


*"The user can optionally request that specific wavefunctions are written
to file. These wavefunctionsare re-computed after the geometry loop (if
any) finishes, using the last (presumably converged)density matrix produced
during the last self-consistent field loop (after a final mixing). They
arewritten to the SystemLabel.selected.WFSX file.*

*Note that the complete set of wavefunctions obtained during the last
iteration of the SCF loop willbe written to SystemLabel.fullBZ.WFSX if the
COOP.Write option is in effect."*

I am using the following keywords:
WFS.Write.For.Bands     T
COOP.Write              T
WriteEigenvalues        T
WriteKbands             T
WriteBands              T
WriteWaveFunctions      T

The results are two files a SystemLabel.fullBZ.WFSX with ~800MB and a
SystemLabel.bands.WFSX with 14GB.

Some doubts:
1-) If you let the number of bands and energy intervals to default, these
two files should not be the same?
2-) Which one should I use to plot the wavefunctions corresponding to
eigenvalues around the Fermi energy?

Thanks in advance.

PS: This question was also posted in
https://mattermodeling.stackexchange.com/ forum.


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