Does this POL card
setting mean that the electric vector is along the z/c axis of the
crystal axis?

Not quite. FEFF doesn't really know about crystal symmetry. The coordinates in the POLARIZATION card are the same as those in the feff.inp file under the ATOMS card. If the c axis of the crystal happens to be along the z direction, then

POLARIZATION 0 0 1

sets the electric field vector along the c axis. You will have to look at the coordinates in the feff.inp to figure out which direction the c axis is. I may be wrong, but I think atoms/webatoms puts the c-axis in the z direction by default.

Cheers,

Josh Kas

I did read the Feff manual and the POL card but I am
still confused how to relate these to the crystal structure and
orientation.

Thank you all in advance,

--
Chris Patridge
PhD. Candidate
Dept. of Chemistry
SUNY University at Buffalo
Buffalo, NY 14260
Contact: 315-529-0501

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