[Ifeffit] Calculation of a XANES spectrum

Chris Patridge patridge at buffalo.edu
Sat Nov 17 21:13:04 CST 2012


I have really only worked with Feff9.0 but I don't think there were a changes between the two except for the GUI  JFeff.

Chris

On Nov 17, 2012, at 10:06 PM, Wei Li <weili at udel.edu> wrote:

> 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
>> 
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> 
> 
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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
> 
> _______________________________________________
> Ifeffit mailing list
> Ifeffit at millenia.cars.aps.anl.gov
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