[Ifeffit] Problems with atoms

Bruce Ravel bravel at anl.gov
Fri Mar 9 09:39:46 CST 2007


On Friday 09 March 2007 06:32, Dominik Samuelis wrote:
> we are trying to create a feff.inp file for the octahedral core of the
> monoclinic beta-Ga2O3 structure. If we enter '12' as space group, there
> are some atoms missing. However, if we use the symbolic 'c 2/m',
> everything is fine. This occurs with TkAtoms, as well as with the Atoms
> implementation in Artemis 0.8.007. I haven't tried Webatoms yet, but I
> assume it'll be the same. The .cif-file for b-Ga2O3 is included. Any clues
> ?

Domink,

That space group is one of the monoclinic groups that has several
settings.  Saying "12" doesn't tell the program which is the correct
setting.  Saying "C 2/m" does.  

That said, it should not have made a difference in this case because
"C 2/m" is the fallback setting when the space group is given as "12".
However, you are correct that something is wrong.  It seems as though
the Bravais translation is not being applied when "12" is given as the
space group, but it is when "C 2/m" is given as the space group.
That's a bug.  Thanks for reporting it.  My codes improve when I
get good bug reports like this one.

Using the symbol if you know it is a good idea, in any case.  It
conveys more information than the number.

B


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