[Wien] Structure Factors and unit cell content

[Semen Gorfman]

Hi, Georg!

For example you can use the data which you have already calculated
with lapw3. If you want to transform them into the structure factors
for the complete b-centered cell you should simply multiply the
obtained values by 2 for the case h+l=2n and by 0 when h+l=2n+1.

With the best regards
Semen

> Dear WIEN users,

> I am trying to calculate structure factors for a carbide contaning Sc and Fe. 
> The spacegroup of the compound is Immm (No. 71), i.e. I have a orthorhomic, 
> b-centered cell. There are 1 Fe, 2 Sc and 4 C Atoms in the asymmetric unit, 
> the atoms are located at the special positions 2b(Fe), 2d(Sc1), 4i(sc2) and 
> 8l(C). The complete cell-content is 2Fe, 6Sc and 8C. 

> The calculations converged without problems and the structure looks fine when 
> I plot it using xcrysden. 

> Then I tried to calculate a HKL File using lapw3. In the output I obtain an 
> F000 value of 113 which is the sum of 3xSc, 1xFe and 4xC. This is the content 
> of the reduced primitive, not body-centered cell. 

> Is there a way to make lapw3 use the complete b-centered cell for the 
> calculation of the Intensities so they are directly comparable with 
> experimental data ?

> Thank you for any help !

> Georg 


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