[Ifeffit] running diffkk and deltaf

marie-helene.tuilier at uha.fr marie-helene.tuilier at uha.fr
Tue Jul 7 09:20:49 CDT 2009

Hello everyone,

First, I would like to pay homage to the authors of that fairly 
user-friendly software, which is very useful for a  diffusion of XAFS 
technique. Thanks to the detailed explanation found in the various 
tutorials, I became able to use it almost without any help.
Despite every thing, I encounter now some difficulties running DIFFKK and 
DELTAF in IFEFFIT.  I am trying  to reduce DAFS data of a metallic nitride 
film at the Ti K-edge and  I need anomalous scattering factors. First I 
built diffkk.inp and deltaf.inp files following the instructions given by 
Matt Newville and Julie O. Cross in the Diffkk tutorial. Then, I begin to 
run diffkk in ifeffit 1.2.11c as follows:

ifeffit> run diffkk 
ifeffit> read diffkk.inp

 ifeffit> run deltaf 
ifeffit> read deltaf.inp

I become only a file named userenv.log  with such comments: " cannot 
process autoexec.bat". Perhaps I loaded a wrong version of IFEFFIT.
Thank you in advance.



%Anomalous scattering at Ti K-edge%

Title=Ti0.5Al0.5N (2microns) XAFS data

out = C:\Program Files\Ifeffit\Ti05diffkk.fpp  %output file name

xmu= C:\Program Files\Ifeffit\L27ACIEReldeg.xmu  %xmu data file name

isfeff=false  %is this a feff xmu.dat ?

encol=1  % energy column

mucol=2  % mu(E) column

iz=22  % z of central atom (Ti)

e0=4968.0000  % edge energy

egrid= 1.0000  % energy grid

ewidth=1.2000  % for broadening Cromer-Liberman f"(E)

elow=70.0000  % how far below the data range to go

ehigh=500.0000 %  how far above the data range to go



%Bare atom resonant scattering factors at Ti K-edge%

Title=Ti0.5Al0.5N (2microns) delta f"

out = C:\Program Files\Ifeffit\Ti05deltaf.fpp  %output file name

iz=22  % z of central atom (Ti)

e0=4968.0000  % edge energy

ehigh=500 %  how far above the data range to go

elow=70  % how far below the data range to go

egrid= 1  % energy grid

ewidth=1.2  % for broadening Cromer-Liberman f"(E)



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