Hi George,
Your paths are not listed. I don't know why you cannot rerun FEFF
directly, but
you can export the feff.inp, Add it back in as a new feff calculation,
and then run it.
Discard the old path from the path list and drag the new path over to
continue.
-R.
On 12/22/2016 9:11 AM, Georg
Robert,
It seems you are sort of cherry picking through the code.
When I first wrote Xray::Crystal, I spent a lot of time pouring over
chapter 5 of ITC volume A. I am mostly confident that the various
transformations are applied correctly in response to space group symbol
choices. Demeter
