I want to use the xrd compute to obtain XRD plot. I calculated the in.BulkNi in example folder.
If c = 2 in the original input file, the xrd plot seemed to be very perfect.
Changing c = 0.4 however completely destroys the result, effectively creating many fake peaks around correct peaks.
c should be a parameter to adjust the reciprocal space. Smaller c should induce the finer the spacing, the greater the sampling of reciprocal space, and thus the ‘better’ the representative, though this comes at a cost of computation. In my opinion, with the decrease of c, the xrd plot should converge to a correct plot. I am confused that smaller c exhibits worse result, and I look forward to your help to obtain a stable xrd plot.
I suspect you are oversimplifying what is computed by compute xrd, but I know too little about scattering theory to prove it. Your best shot to get an authoritative response would be to contact the author that contributed the USER-DIFFRACTION package.
Thank you very much. I have sent email to the author ([email protected]) that contributed the USER-DIFFRACTION package, but I don’t know why my email could not be delivered to his mail box. Is the email address ([email protected]) correct ?
People’s email addresses change as the move between jobs. That is a common thing in academia.
Try “Shawn Coleman [email protected]” which is the last email that was used by the author on the lammps-users mailing list.
Hi zuoheng,
I came across this old thread and I have the exact same problem with compute xrd / c parameters / large system.Did you ever get a reply from Shawn Coleman?Or did you find a solution / optimal c values for big systems?
Thanks a lot!
Hi gh2,
I came across this old thread and I have the exact same problem with compute xrd and the c parameter for large systems.
Did you find a solution or optimal values for c when working with large systems?
Looking forward to your reply.
