[Wien] Structure Factors

[Peter Blaha]

This is similar than the construction of total structure factors as a 
sum of atomic formfactors (times the corresponding phase factor).
However, our decomposition is different, because it is a spatial 
decomposition and contains in addition an interstital region.

Am 31.10.2015 um 20:31 schrieb Bruno Landeros:
> Dear Peter
>
> At the end of the file there is a table with the structure factors but 
> I would like to understand how to get this from the atomic 
> contributions that come at the beggining of the output3 file.
>
> Thanks
>
> ------------------------------------------------------------------------
> To: wien at zeus.theochem.tuwien.ac.at
> From: pblaha at theochem.tuwien.ac.at
> Date: Sat, 31 Oct 2015 17:45:14 +0100
> Subject: Re: [Wien] Structure Factors
>
> 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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