[Ifeffit] ATOMS for XANES simulation by FEFF8.4

María Elena Montero Cabrera elena.montero at cimav.edu.mx
Sat Sep 12 18:52:46 CDT 2015

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
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
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