[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.


> Hi Lisa,
> I'm not very familiar with PbSO4, so I'm not sure if I can help, but 
> 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 
> 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 
> data in the literature can lead to unusual results in atoms.
> Best,
> George

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