[Ifeffit] ATOMS for XANES simulation by FEFF8.4
johan.nilsson at chalmers.se
Tue Sep 15 11:26:12 CDT 2015
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.
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
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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