[Ifeffit] ATOMS for XANES simulation by FEFF8.4

María Elena Montero Cabrera elena.montero at cimav.edu.mx
Sun Sep 13 23:35:02 CDT 2015


Dear all,
After reading again the FEFF8.4 Manual, I decided that using WebATOMS is a
good option.
If you have another suggestion, please let me know.
Best regards

María Elena

Dra. María Elena Montero Cabrera
Centro de Investigación en Materiales Avanzados (CIMAV)
Miguel de Cervantes 120, Compl. Ind. Chihuahua
Chihuahua CP 31136, Chih. México
Tel (614) 4391123
http://redtuls.org/

2015-09-12 17:52 GMT-06:00 María Elena Montero Cabrera <
elena.montero at cimav.edu.mx>:

> Dear all,
> I am trying to "produce" a new feff.inp using the space group, the
> asymmetric unit and related data of a compound, for simulating XANES by
> using FEFF8.4. Long time ago I have used the program "WebAtoms" for
> obtaining the file, and afterwards I used to edit it, as you have to
> "uncomment" some lines and "comment" others to run FEFF for XANES.
> However, in the "Artemis-Demeter" program you have ATOMS also, and Bruce
> explicitly tells you that the old WebAtoms is not "supported". When I run
> my data from my compound in Artemis the feff.inp file I have obtained
> looks, at least for me, different from that I have expected for running
> XANES in FEFF.
> Please, tell me what I have to do. Should I use the old Atoms, or  I have
> to tell Atoms in Artemis that I want a "XANES" feff.inp? How can I do it?
> Thanks a lot in advance
>
> María Elena
>
> Dra. María Elena Montero Cabrera
> Centro de Investigación en Materiales Avanzados (CIMAV)
> Miguel de Cervantes 120, Compl. Ind. Chihuahua
> Chihuahua CP 31136, Chih. México
> Tel (614) 4391123
> http://redtuls.org/
>
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