[Ifeffit] delr and ss parameterization

[Ebrahim Rezaei]

Hi everyone,


I am working with bulk and nano structures of MnO, MnO2
and Mn2O3. I have two questions regarding how to
parameterize delr and ss in Artemis.


It is recommended to
use either delr=alfa*Reff or relate it to unit cell structure. Can anybody tell
me how to do the second approach?


Also is that a good idea to let all ss to float? Or it should
be constrained based on type and distance of atoms? I have seen an example
about ZnO just letting the first two shell’s ss to float and let the rest to be
the same. I would appreciate it very much if anybody could help me with this too.


Regards,


Ebrahim Rezaei

PhD Candidate, Chem. Eng. Dep., University of Saskatchewan

Saskatoon, SK, Canada
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20120329/e13d64a5/attachment.html>