[Ifeffit] more bugs in atoms?
Gudrun Lisa Bovenkamp
bovenkamp at physik.uni-bonn.de
Fri May 13 16:00:51 CDT 2011
Hi George,
thanks for responding. I sure imported the same structural information
into atoms and the crystal structure program.
Lisa
>
> Hi Lisa,
>
> I'm not very familiar with PbSO4, so I'm not sure if I can help, but
>your
> email immediately brought some questions to mind.
>
>First, did you import the same information into atoms and the crystal
> structure program? The way you worded your message made me think
>that the
> crystal structure program already "knew" the structure of PbSO4, in
>which
> case perhaps it is using a structure that is slightly different from
>the one
> you import into atoms.
>
> Second, what is the source of the structure data you are feeding
>into atoms?
> In my experience, errors and inconsistencies in the reporting of
>structure
> data in the literature can lead to unusual results in atoms.
>
> Best,
> George
>
>
>
More information about the Ifeffit
mailing list