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 http://ag.udel.edu/soilchem/
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