[Wien] Structure Factors

[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 <pblaha at 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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