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

Ignore imaginary frequencies with low absolute values #247

Open
danielhollas opened this issue Aug 5, 2024 · 0 comments
Open

Ignore imaginary frequencies with low absolute values #247

danielhollas opened this issue Aug 5, 2024 · 0 comments
Assignees
Labels
Enhancement Improvements to existing functionality

Comments

@danielhollas
Copy link
Member

The imaginary frequencies with absolute values below 50 cm^-1 likely come from numerical noise, so it's probably safe to ignore them instead of killing the calculation (but we should issue a warning in the logs at least). Since we typically strip frequencies below 100cm^-1 that seems like a correct things to do. But some experimentation and discussion is needed.

See calculation pk=449761.

@danielhollas danielhollas added the Enhancement Improvements to existing functionality label Aug 5, 2024
@danielhollas danielhollas self-assigned this Aug 5, 2024
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
Enhancement Improvements to existing functionality
Projects
None yet
Development

No branches or pull requests

1 participant