[Ifeffit] How to use ATOM on this file?
"Dr. Dariusz A. Zając"
kicaj at ifj.edu.pl
Sun May 6 02:18:32 CDT 2012
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.
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.
> On Saturday, May 5, 2012, "Dr. Dariusz A. Zając"
> <kicaj at ifj.edu.pl <mailto:kicaj at 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
> 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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