Error with compute XRD

I want to create a virtual XRD data for alpha iPP. I tried with the
following lines but I'm getting error message.

Hi there,

Is there 2 atom types in this simulation? There needs to be an element for each type. Also, it looks like your second type is zero. Should it be an O for oxygen?

Hope this helps.


Yes that helped for compute, thanks. Now I'm getting another error for fix


The fix for creating xrd line profiles is fix ave/histo/weight. I need to go back through the documentation to make sure this is clear because there might be typos where an extra ‘s’ on weight was added. Thanks for the heads up.

I believe that the error your getting is due to not indicating that alphaPP.xrd is a file. You need the keyword “file” before typing the filename.


Thanks a lot, it working now.