Hello SIESTERs, 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."* and *"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. 's, Camps
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