-
Notifications
You must be signed in to change notification settings - Fork 18
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
Negative values for I(2T) #2
Comments
I've run into the same issue. Negative values and oscillations using PBC. Makes me question the no pbc output as well, even though it looks reasonable. |
I wrote it and was using it many years ago. I'm afraid I won't be able to help now. |
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
In x-ray diffraction mode, using PBC, I obtain negative values for I(2theta). How is this possible ? Actually, the non periodic conditions provides much more reasonable output for a non disordered array, altough the periodic ones are supposed to provide a result closer to the infinite medium one.
The text was updated successfully, but these errors were encountered: