Thank, Chris. Do I need a Feff8 or Feff9 to do the job? 

Wei

On Sat, Nov 17, 2012 at 9:44 PM, Chris Patridge <patridge@buffalo.edu> wrote:

Wei,

Your calculated results give some sort of structural information of the material?  You can simply augment an existing Feff file and paste the atomic positions.  One particular advantage of the program is that the absorbing atom does not need to be positioned at the origin.  You designate the absorber as the unique potential value of zero.  I think the DOS can be calculated along with the XANES spectrum.

good luck,

Chris

On Nov 17, 2012, at 9:38 PM, Wei Li <weili@udel.edu> wrote:

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

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--
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

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