[Wien] Structure Factors

[Bruno Landeros]

Thank you, this was what I was looking for.

Greetings 



Enviado desde mi iPhone

> El 31/10/2015, a las 1:42 p.m., Peter Blaha <pblaha at theochem.tuwien.ac.at> escribió:
> 
> 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> 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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