[Ifeffit] one more thing about atoms error

Carlo U. Segre segre at iit.edu
Thu Jul 29 20:55:23 CDT 2004


Bruce:

On Thu, 29 Jul 2004, Bruce Ravel wrote:

>
>P.P.S.  In private email, you mentioned that you would rebuild your
>debs with the modified feff.atp file.  That's your prerogative, but
>the file isn't broken.  In my opinion, the best move would be to edit
>your atoms.inp file, remove the occupancy column, and carry on.  The
>second best move would be to edit the atoms.atp file to not write
>out the occupancies since they are not used for anything  in Artemis.
>Editing the feff.atp file is, I think, a distant third best option.
>

Now that you have explained the source of the problem. I will definitely
NOT change the package.  It is clearly a problem with an old file that I
wrote out with tkAtoms.  Writing out the file within the artemis framework
is far better anyway, I just had not completely familiarized myself with
the new atoms interface.

As for dropping support of tkAtoms, there are reasons that I continue to
use it when I just want to generate an xyz file outside of artemis.

Carlo

-- 
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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