20 Dec
2016
20 Dec
'16
4:01 a.m.
Hi Bruce, What if one were to do this FEFF calculation using the POLARIZATION card? 1 0 0 means something different if the atom positions have been rotated by 45 degrees relative to the crystal axes along which the polarization is defined. -R. On 12/16/2016 10:14 AM, Bruce Ravel wrote:
On 12/16/2016 12:55 PM, Raj kumar wrote:
Thanks for the explanation. Yes, both files are generating the same kind of output but the positioning of atoms can mislead in the context of structure. That's why i have raised the question.
Hi Raj,
But they are /the/ /same/ structure, so they give the same XAFS results, which is the problem that all the versions of Atoms intend to solve. Again, I don't think there is anything wrong that needs my attention.
Cheers, B