QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: hsuya on June 28, 2020, 21:48

Title: Modifying bands above and below fermi level for Bandstructure and DOS
Post by: hsuya on June 28, 2020, 21:48

We can modify number of bands to be selected for above fermi level using "bands_above_fermi_level" . Can use to select total number of bands to be selected for below fermi level?
I just want to select the bands near the fermi level for bandstructure calculation. I don't need the so many bands so I want to limit the total number of bands to 40. How can I do it?

Title: Re: Modifying bands above and below fermi level for Bandstructure and DOS
Post by: Petr Khomyakov on June 29, 2020, 09:11

To the best of my knowledge, this feature is not available in Band structure analysis object. But typically, getting a band structure requires  a fast, post-processing calculation without a need for SCF calculation. If you want to speed it up, you may always use the KDotPExpansion method available for band structure calculations, see https://docs.quantumatk.com/manual/Types/Bandstructure/Bandstructure.html, which can be set through the GUI as well. That is especially useful feature for hybrid functional band structure calculations. If you need to view only limited number of bands, you may just zoom on the band structure region of interest in the Band structure analyzer.

Title: Re: Modifying bands above and below fermi level for Bandstructure and DOS
Post by: hsuya on June 30, 2020, 00:13

Instead of zooming in is there a way to make multiple bands not visible. In ploy editor we can click on individual bands and make the changes one by one. Can we do that either by modifying the script or using matplotlib?

Title: Re: Modifying bands above and below fermi level for Bandstructure and DOS
Post by: mlee on June 30, 2020, 07:54

You are right. You can edit each line invisibly using the plot editor. But we don't support the customized script for it.

Title: Re: Modifying bands above and below fermi level for Bandstructure and DOS
Post by: hsuya on July 1, 2020, 01:54

Can we plot it using matplotlib?

Title: Re: Modifying bands above and below fermi level for Bandstructure and DOS
Post by: Petr Khomyakov on July 7, 2020, 10:56

You may make visible or invisible selected bands directly in the Band structure analyzer; just go to Edit, i.e., click on the Edit button to start Plot Editor, and then go to Band structure -> Bands. In the Bands, you may particular bands invisible by deselecting Visible in Parameters.

Note that all bands are set to Visible by default, and then you can make invisible those bands that you do not want to see in the band structure plot. Also, you can also save your plot in a hdf5-file to view and edit it in the Plot viewer plugin later, if needed. There are many things you can change in your plot using the Plot Editor.