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.

Sign up for GitHub

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

Jump to bottom

Bug in gradient calculation #986

Open
hanimustafa opened this issue Mar 7, 2024 · 0 comments
Open

Bug in gradient calculation #986

hanimustafa opened this issue Mar 7, 2024 · 0 comments
Labels
unconfirmed This report has not yet been confirmed by the developers

Comments

@hanimustafa
Copy link

Describe the bug
There is a bug in the gradient calculation in XTB. Enabling the debug numerical differentiation code confirms it. Bizarrely, the error seems to be in the Z component of only 2 of the carbons (!!). This bug has been sitting with me for a while, but after procrastinating the bug hunting for too long I decided to file it instead.

To Reproduce
Run XTB against the structure provided. The gradient norm should be around 0.0059248, instead XTB calculates it as 0.0065176. Enable the debug numerical differentiation in order to confirm it. I attach the output with the debug code enabled.

output.log
NEW2-vstrict-valinomycin-xtb.xyz.log
@hanimustafa hanimustafa added the unconfirmed This report has not yet been confirmed by the developers label Mar 7, 2024
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees
No one assigned
Labels
unconfirmed This report has not yet been confirmed by the developers
Projects
None yet
Milestone
No milestone
Development

No branches or pull requests
1 participant
@hanimustafa