[Wien] Ti2O3 structure factors...

Georg Eickerling georg.eickerling at physik.uni-augsburg.de
Tue Jan 20 18:35:14 CET 2004

 Dear WIEN users,

I am calculating structure factors with WIEN and as a test I have punched out 
the HKL-file for the Ti2O3 example included in WIEN2K. When I do this using 
lapw3 I get many negative values for F. Is there a phase information included 
in the sign or are these really negative factors ?

And my second question is: In the manual it is stated that the cell parameters 
in the case of a rhombohedral spacegroup shall be given in the hexagonal 
setting, but the atomic coordinates shall be given in rhombohedral system. 
But in the example struct-file the cell parameters are given as:

9.7472066 9.747206625.721060090.000000090.000000090.0000000

So how does WIEN handle these cases ? And as a consequence: Which setting are 
the HKLs refering to I obtain in the Ti2O3.output3 ?

Thank you again in advance for your help,

Georg Eickerling

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