[Wien] Structure Factors

[Peter Blaha]

lapw3 calculates static X-ray structure factors, so they can be directly 
compared to the experimental ones.

PS: Often, it gives better agreement, when you just take the valence 
structrure factors and add the core strucutre factors from atomic 
HF-theory   (after all, this is how experimental structure factors are 
refined).


Am 30.10.2015 um 22:40 schrieb Bruno Landeros:
> Dear all:
>
> How can I transform the data obtained from a lapw3 calculation in 
> order to compare the DFT theoretical structure factors with the 
> experimental (static) ones?
>
> Thanks in advance,
>
> Bruno L
>
>
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