[Ifeffit] Calculation of a XANES spectrum

[Wei Li]

Dear colleagues,

If I have a structural model with geometry optimised by DFT, how do I
obtain a theoretical XANES spectrum based on that model?
Second questions is how to calculation the projected density of states
(PDOS). Thanks!

best regards
Wei

-- 
Wei Li

Postdoc researcher
Environmental Soil Chemistry Group
Delaware Environmental Institute
University of Delaware, Newark,19713
Tel:631-949-0663
http://ag.udel.edu/soilchem/li.html <http://ag.udel.edu/soilchem/>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20121117/2db89f89/attachment.html>