[Wien] Structure Factors

[Peter Blaha]

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 
> <pblaha at theochem.tuwien.ac.at <mailto: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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>>
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