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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