[sdpd] Re: Exp. CIF simulated powder pattern for charge density

["Armel Le Bail" <alb...@cristal.org>]

Hi,

I am not an expert in charge density distribution study
(this is certainly not the purpose of this SDPD mailing
list).

I would say that charge density distribution are expected
to be obtained from carefully measured experimental
single crystal data, and from nothing else, certainly
not from calculated patterns from atomic coordinates
taken from a CIF. Why ? Because these "known" atomic 
coordinates will lead to exactly the charge densities 
corresponding to the theoretical diffusion factors used 
for the intensities calculations. Too perfect...

Calculated values cannot be assimilated to experimental 
values, never.

Best wishes,

Armel


>I have been using some experimental CIF files available in
> the net for different materials for the simulation of powder 
pattern.
>  I am refining this for the charge density distribution study. Are 
the
> results are justifiable. Can I claim that this is the experimental
> charge density derived from powder data. Kindly explain.




 
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