[Ifeffit] Generating single scattering paths in Artemis

Carlo U. Segre segre at iit.edu
Wed Jan 5 18:04:07 CST 2005


I agree, this is an option but my comments from before still hold.  It 
does require some specific knowledge of the structure of a feff input 
file.  This is most likely not as approachable for a beginning user who 
has never seen a FORTRAN program with its input files.


On Wed, 5 Jan 2005, Michael A Groves wrote:

> Sorry about that...  Hit the wrong button.
> Anyway, as I was saying, to make a single scattering path is easy-- just open 
> the theory menu in Artemis, click the "New feff input template" button, and 
> fill in the template that opens up.  You can put in as many atoms as you 
> want, and it does work perfectly well if you only have two.  All you need to 
> know are a few details about what's in a feff input file, and it is 
> relatively quick and painless.
> The only thing that tripped me up was: there are some underscores in the 
> template to show you where to type in certain information, and before you hit 
> the "run feff" button you need to get rid of all of those or it won't run. 
> If you want to experiment with different coordinations, you can just play 
> with the path degeneracy in Artemis.
> If I've missed some essential details, let me know, but it seems like this 
> works fine...
> Mike Groves
> UW Physics
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Carlo U. Segre -- Professor of Physics
Associate Dean for Special Projects, Graduate College
Illinois Institute of Technology
Voice: 312.567.3498            Fax: 312.567.3494
Carlo.Segre at iit.edu    http://www.iit.edu/~segre

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