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
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