[Ifeffit] Ifeffit Digest, Vol 166, Issue 12

Robert Gordon ragordon at alumni.sfu.ca
Mon Dec 19 22:01:24 CST 2016

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.


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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