[Wien] Comparison between wien2k calculated and experimental

[Stefaan Cottenier]

> I have a query about comparing my calculation using the WIEN2K code with
> experimental data. We are doing our calculations at absolute temperature
> and the experimentalist is doing his measurement at room temperature or
> above. Then how I compare my calculations with the experimental,.

The difference is often ignored, in particular if the accuracy 
limitations of the XC-functional are comparable to the difference 
between calculation and experiment.

An example of a more systematic investigation of the difference between 
DFT (PBE) and experiment for some properties can be found here 
(http://dx.doi.org/10.1080/10408436.2013.772503 -- open access, see in 
particular sec. 2.2 and sec. 3).

Stefaan


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Stefaan Cottenier
Center for Molecular Modeling (CMM) &
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