[Pw_forum] Xspectra calculation

[wumindt2]

Dear Xspectra users,

I met a problem when calculating the X-ray absorption spectra with the Xspectra code.
Concern about the polarization, σ// is the polarization along the c axis, while σ⊥ is the polariztion
in the plane.  It's easy to define the σ// , since normally (0,0,1) is the direction of c axis.
But for σ⊥ polarization, what does "in plane" mean? Are any directions in the a,b plane
will cause the same result? For instance, will (1,0,0) ,(0,1,0) or (1,1,0) polarization direction
have the same spectra?

Thank you very much for any help.

Cheers,

Min Wu
2010-10-8
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20101009/5fd9f157/attachment.html>