Negative values for I(2T)

[Lfruchter]

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.

[arunbupathy]

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.
@wojdyr Can you look into this? Thanks!

[wojdyr]

I wrote it and was using it many years ago. I'm afraid I won't be able to help now.