[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.
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