[Ifeffit] HELP

[Bruce Ravel]

Diego,

Your question is not completely clear to me, but here's my stab.

Starting from the nominal (i.e. without interstitials) crystal
structure, have Atoms export a P1 file, which is the same crystal
structure but with the fully populated unit cell and the space group
set to "p1".

Insert whatever atoms you think need to be there.

Run Atoms again on the new input structure.

???

Profit!

B


On Wednesday, June 27, 2012 10:41:31 AM Diego Fernando wrote:
> For some time I'm using FEFF8.4 for calculations of absorption-XANES and
> DOS in some superconducting materials for which it has been successful, now
> I have the need to include in the'' input "of some impurity atoms in
> interstitial positions by Example:
> 
> *A* *1.16* *B*
> where *A* and *B* are two different species of atoms, I made ​​several
> attempts in trying to implement this using ATOMS3.0 on the web:
> 
> http://millenia.cars.aps.anl.gov/cgi-bin/atoms/atoms.cgi
> 
> but I have not had consistent results, in ATOMS3.0 manual explains that the
> program has been designed for this, but suggests that it may be possible. I
> appeal to you to see if I can help solve this problem. Thanks for your
> attention.
> 
> 
> Diego Fernando Mulato Gómez.
> Estudiante de doctorado en Física Teórica,
> CINVESTAV, Unidad Mérida, México.


-- 

 Bruce Ravel  ------------------------------------ bravel at bnl.gov

 National Institute of Standards and Technology
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