Using SIESTA, I want to plot the wavefunctions around the Fermi level (similar 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 be written to file. They are written to the SystemLabel.bands.WFSX file.
The user can optionally request that specific wavefunctions are written to file. These wavefunctions are 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 are written to the
Note that the complete set of wavefunctions obtained during the last iteration of the SCF loop will be written to
COOP.Writeoption 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.
Which one should I use to plot the wavefunctions corresponding to eigenvalues around the Fermi energy?
Thanks in advance.