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 card. Then make a mixture of both calculations (by changing respectively amp parameter). More detailed explanation or another possible solution you can find in documentation and in archive of mailing list. kicaj W dniu 12-05-05 15:14, Wei Li pisze:

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. Zając" mailto:kicaj@ifj.edu.pl> wrote:

...

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 examples how to do it. regards kicaj

W dniu 12-05-05 04:50, Wei Li pisze:

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 Chemistry Group Delaware Environmental Institute University of Delaware, Newark,19713 Tel:631-949-0663 http://ag.udel.edu/soilchem/li.html

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-- Wei Li

Postdoc researcher Environmental Soil Chemistry Group Delaware Environmental Institute University of Delaware, Newark,19713 Tel:631-949-0663 http://ag.udel.edu/soilchem/li.html http://ag.udel.edu/soilchem/

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