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DerekDardzinski / vaspvis

A highly flexible and customizable library for visualizing electronic structure data from VASP calculations.
MIT License
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Fermi-level issue in DOS Plotting #2

Open shahid-sattar opened 3 years ago

shahid-sattar commented 3 years ago

Hi, I started using vaspvis recently but it appears problems with placement of Fermi level. As you can see in attached DOS plot, there are states crossing the Fermi level which is not the case in DOS plot. Wondering if there is any solution to this? Figure_1

DerekDardzinski commented 3 years ago

The Fermi level is taken directly from the OUTCAR, so I don't think this is an internal issue with vaspvis. One thing you could try is to set sigma=0. There is a Gaussian filter applied to the data and the small density of states above the Fermi-level might be an artifact of this filter.

shahid-sattar commented 3 years ago

Thanks for quick response. You mean setting sigma=0 in the DOS calculation or in the plot command? Because I checked the same plot with p4vasp and it doesn't show states crossing the Fermi level.

DerekDardzinski commented 3 years ago

You can set sigma=0 in the plot command. What does the p4vasp plot look like?

shahid-sattar commented 3 years ago

Thanks a lot, it worked with sigma=0 and now is exactly matched to the p4vasp plot. Figure_2

shahid-sattar commented 3 years ago

Just a suggestion that it would be extremely useful if you could add a section at the end of main page mentioning all possible options one can use in the band structure and dos plotting commands. For example, changing font-size, labels, saving fig etc. Thanks,

DerekDardzinski commented 3 years ago

There is documentation for this package linked at the top of the README. I will link it here and update the README to make that more clear.

https://vaspvis.readthedocs.io/en/latest/modules.html

shahid-sattar commented 3 years ago

Yes, that's very useful. Thanks again.