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

Protocols: update dist_thr to be tighter #69

Open
bastonero opened this issue Sep 24, 2024 · 0 comments
Open

Protocols: update dist_thr to be tighter #69

bastonero opened this issue Sep 24, 2024 · 0 comments

Comments

@bastonero
Copy link
Collaborator

The threshold for the hp.x calculation for reconstructing the 3x3x3 real space interactions should be tighter. This can be controlled by the dist_thr in the HP input file. Instead of 6e-4, we should use a more "standard" thr of 1e-5 (e.g. as spglib is using).

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

No branches or pull requests

1 participant