[Wien] Re: Wien post acknowledgement

Leonardo Pisani pisani at itp.uni-frankfurt.de
Mon Dec 1 14:33:19 CET 2003


Dear Wien Users,

I have calculated the l=2 DOS for a compound with a local approximated 
octahedral symmetry. Because of this appriximated symmetry  the l=2 
degeneracy is split into its 5 components (ISPLIT=2).
Then I have calculated the same DOS but using the QTL program.
In the new  case.qtl1 file  I don't get the same column order as in the scf  
case.qtl  file and also I miss 1 component.
What could the problem be?

Thanks in advance.
Best Regards,
Leonardo Pisani.



More information about the Wien mailing list