Vasp transition state theory tools

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Post by dmorafz »

Is this script to simulate EXAFS from CONTCAR/POSCAR files? Because in the output only the First NN is shown.
-I haven't compiled anything I am just using the scripts by themselves.

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Joined: Tue Jul 28, 2009 9:04 pm

Re: pos2exafs.pl

Post by chill »

I do not know when this script was written or what it is supposed to do or why it is named pos2exafs. It seems to compute the 1st NN radial distribution function, but that is just what it looks like at first glance. If you want to compute EXAFS you should use feff6-lite: http://www.feffproject.org/feffproject- ... nload.html

There is a opensource project I made for computing EXAFS spectra: https://github.com/SamChill/expectra
It isn't actively maintained but it could be a good starting place.
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