[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
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
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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