[Wien] Ti2O3 structure factors...
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:
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,
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