[Ifeffit] Polarization vector in FEFF calculation

Bruce Ravel bravel at bnl.gov
Fri May 15 16:58:39 CDT 2009

On Friday 15 May 2009 05:32:49 pm Yun Luo wrote:
> There is a card of "POLARIZATION x y z" that we can use to count in
> polarization effect in FEFF calculation. I just want to make sure that the
> x, y, z coordinates of the polarization vector is in the crystal Cartesian
> base. For example, if the direction of the electric field of the incident
> beam is along the a axis of the crystal, then I can use the card
> "POLARIZATION 1 0 0" in the FEFF input file to do the calculation. Is this
> correct?

Howdy Yun,

That is correct.  The POLARIZATION (and ELLIPTICITY) keywords use
Cartesian space, as does the list of atomic coordinates.  The value of
the POLARIZATION keyword is interpreted in the context of the list of
atomic coordinates.



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

 National Institute of Standards and Technology
 Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2
 Building 535A
 Upton NY, 11973

 My homepage:    http://xafs.org/BruceRavel
 EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/

More information about the Ifeffit mailing list