[Ifeffit] How to use ATOM on this file?
"Dr. Dariusz A. Zając"
kicaj at ifj.edu.pl
Sat May 5 02:18:42 CDT 2012
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.
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
> Wei Li
> Wei Li
> Postdoc researcher
> Environmental Soil Chemistry Group
> Delaware Environmental Institute
> University of Delaware, Newark,19713
> http://ag.udel.edu/soilchem/li.html <http://ag.udel.edu/soilchem/>
> Ifeffit mailing list
> Ifeffit at millenia.cars.aps.anl.gov
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