[Wien] Structure Factors

Peter Blaha pblaha at theochem.tuwien.ac.at
Sat Oct 31 20:41:12 CET 2015


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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>
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