[Ifeffit] Ifeffit Digest, Vol 166, Issue 12

Bruce Ravel bravel at bnl.gov
Wed Dec 21 08:49:25 CST 2016


On 12/19/2016 11:01 PM, Robert Gordon wrote:
> 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.

Well ... you could rotate the polarization vector by 45 degrees ...

I guess I have always considered FEFF's polarization card to be an a 
posteriori addition to the feff.inp file -- i.e. a decision that the 
user makes after using Atoms to convert crystal data to a cluster in 
feff.inp.

B

-- 
  Bruce Ravel  ------------------------------------ bravel at bnl.gov

  National Institute of Standards and Technology
  Synchrotron Science Group at NSLS-II
  Building 743, Room 114
  Upton NY, 11973

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