[Ifeffit] ATOMS for XANES simulation by FEFF8.4

[Johan Nilsson]

Hello Maria,

You can use the stand-alone Atoms application included in demeter to prepare feff8 input files from crystallographic data, in the application under the "atoms" tab there is a button called "export" and then you can select feff8 as an output format. You should be able to do the same thing with webatoms in your browser and get a similar result. In either case for a XANES calculation you will probably edit the input file manually afterwards to set the desired input parameters for the calculation.

I believe that EXAFS fitting in Artemis can only be done with feff6 which is included in demeter so you probably need to prepare a separate input file for that without any input cards specific to later versions of feff.

Best wishes,
Johan

________________________________
From: ifeffit-bounces at millenia.cars.aps.anl.gov [ifeffit-bounces at millenia.cars.aps.anl.gov] on behalf of María Elena Montero Cabrera [elena.montero at cimav.edu.mx]
Sent: 13 September 2015 01:52
To: XAFS Analysis using Ifeffit
Subject: [Ifeffit] ATOMS for XANES simulation by FEFF8.4

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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