Skip to content
New issue

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

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

Already on GitHub? # to your account

Missing a factor of 2 for spin degenerate system in postw90.x #393

Open
Chengcheng-Xiao opened this issue Jan 26, 2022 · 0 comments
Open
Milestone

Comments

@Chengcheng-Xiao
Copy link

In pw90common_get_occ(eig, occ, ef) of postw90_common.F90, a step function is used to calculate the occupation but that step function is maxed at 1. This is perfectly fine for spin polarized or non-collinear calculations but not so for spin degenerate calculations.

For example, the calculated optical conductivity value of a spin degenerate system is halved comparing to the true value.

I could not find any reference to this in both the user manual and the tutorials and just thought maybe it's something that's worth documenting. 🤔

@jryates jryates added this to the v4.0 milestone Feb 14, 2024
# for free to join this conversation on GitHub. Already have an account? # to comment
Projects
None yet
Development

No branches or pull requests

2 participants