Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Strange Fermi energy for gapped states #338

Open
tsuyoshi38 opened this issue Mar 12, 2024 · 0 comments
Open

Strange Fermi energy for gapped states #338

tsuyoshi38 opened this issue Mar 12, 2024 · 0 comments

Comments

@tsuyoshi38
Copy link
Contributor

We usually assume that the Fermi energy (used in DOS plot) for gapped states is set as the middle of valence band top and conduction band bottom. But, it is not like that in some cases. See the attached input files provided by Timothee.
In this case, Fermi energy can be either the valence band top or the conduction band bottom.

I wonder lower and higher bounds in findFermi_varspin can be almost the same, in Fermi-Dirac distribution function depending on the value of tolElec. But, I have not tried it yet. (I also worry that the long tail in Fermi-Dirac function might cause a problem.)
Input_issue_Fermi_energy.zip

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

No branches or pull requests

1 participant