[Ifeffit] Physical meaning of POLARIZATION card 0 0 1

Joshua Kas joshua.j.kas at gmail.com
Fri Aug 6 14:13:05 CDT 2010


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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