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FEFF: Broadening

To: "FEFF Users" <feffusers@u.washington.edu>
Subject: FEFF: Broadening
From: Paula <pauhar@chem.gla.ac.uk>
Date: Wed, 05 Jun 2002 14:33:48 +0100
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Hello feffusers,

I am investigating the system, BaTiO3. Specifically l am looking at theelnes generated by the xanes card. I would like to introduce broadeninginto my calculation as it does not seem to converge, even for very bigclusters. If l increase Eimag for LDOS , (module two) will this be carriedthrough to the xanes calculation or is there another way to introducebroadening?Also, if this is the correct way to introduce broadening and get thecalculation to converge with smaller clusters, then what would be anappropriate value for Eimag?


Thanks in advance for your help,

Paula

Follow-Ups:
- Re: FEFF: Broadening
  - From: Alex Ankudinov <alex@leonardo.phys.washington.edu>
- FEFF: Broadening
  - From: Bruce Ravel <ravel@phys.washington.edu>

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