[Ifeffit] Calculation of a XANES spectrum

[Wei Li]

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 at 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 at 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 <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/>
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