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@bnl.gov National Institute of Standards and Technology Synchrotron Science Group at NSLS-II Building 743, Room 114 Upton NY, 11973 Homepage: http://bruceravel.github.io/home/ Software: https://github.com/bruceravel Demeter: http://bruceravel.github.io/demeter/