From: ifeffit-boun...@millenia.cars.aps.anl.gov
[ifeffit-boun...@millenia.cars.aps.anl.gov] on behalf of Wei Li [we...@udel.edu]
Sent: Friday, May 04, 2012 10:50 PM
To: XAFS Analysis using Ifeffit
Subject: [Ifeffit] How to use ATOM on this file?
Hello, Bruce,
I have a *.cif, in which structure
Hi Wei,
because you have atoms in the same sublattice, ATOM has problems. Try to
calculate paths 2 times- once with full Zn sublattice, second with full
Al sublattice, of course both with the absorbing atom in respect to the
edge you ant to investigate. This you need to change manually in ATOM
Thanks, kicaj!
This is a Zn-Al layered double hydroxide (LDH) structure. In this
structure, Zn and Al occupy the same chemical site.
I know how to creat a Al doped Zn compound. Here I just want to learn how
to work this kind of cig file with ATOM.
Wei
On Saturday, May 5, 2012, "Dr. Dariusz A. Za
Hi Wei Li,
I guess that ATOM makes some errors about atoms laying too close? Am I
right? (sorry I can not check cif file now) Could you write something
more about the problem and sample?
If I understood you want to create a Al doped Zn compound - in the
archive of this mailing list are some exa
Hello, Bruce,
I have a *.cif, in which structure contains Zn and Al in the same site but
diferent ratio. I cannot use ATOM to build a cluster for Feff. I am wonder
if you could figure this out. Thanks in advance!
best wishes
yours
Wei Li
--
Wei Li
Postdoc researcher
Environmental Soil Chemistr
