Polarization vector in FEFF calculation
Dear All, I have a quick question regarding the polarization vector in FEFF calculation. 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? Thank you very much! Best Yun
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. B -- Bruce Ravel ------------------------------------ bravel@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/
participants (2)
-
Bruce Ravel -
Yun Luo