[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
or
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.
Marie-Hélène
Diffkk.inp
%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
%------------------------%
Deltaf.inp
%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)
end
%------------------------%
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