Re: [Ifeffit] Calculation of a XANES spectrum

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 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 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 http://ag.udel.edu/soilchem/

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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 http://ag.udel.edu/soilchem/