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@zeus.theochem.tuwien.ac.at
From: pbl...@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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