It first lists all the (nonspherical) contributions of all atomic
spheres, than of the interstital and further down you can find the total
structure factors.
Am 31.10.2015 um 18:09 schrieb Bruno Landeros:
Dear Blaha:
Thank you for the tip about the valence structure factors.
Still I am confused. For each HKL in the output file I have about 50
contributions per atom. Is there an equation to transform all this
data into a single F value for each HKL in order to compare to the
experiment?
Thanks in advance
Enviado desde mi iPhone
El 31/10/2015, a las 10:45 a.m., Peter Blaha
<pbl...@theochem.tuwien.ac.at <mailto:pbl...@theochem.tuwien.ac.at>>
escribió:
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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