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 <we...@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 <patri...@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 <we...@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 >> >> _______________________________________________ >> Ifeffit mailing list >> Ifeffit@millenia.cars.aps.anl.gov >> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > > > _______________________________________________ > Ifeffit mailing list > Ifeffit@millenia.cars.aps.anl.gov > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > > > > > -- > 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@millenia.cars.aps.anl.gov > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
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