[Pw_forum] help needed with projwfc.x
giannozz at nest.sns.it
Tue Sep 5 19:21:01 CEST 2006
On Tuesday 05 September 2006 16:11, aarti srirangarajan wrote:
> Could anyone please explain the output of the program projwfc.x?
> My question is how the values for m = 1,2,3,4,5 are assigned ( m should be
> -2 to +2) ? And in the output files for the PDOS for d-orbitals, what is
> the sequence of the data listed in it.(in terms of dxy,dxz,dyz etc.).
I am not sure I can "explain", but I can point out where to look for
explanations: the index "m" runs on real combinations of spherical
harmonics, as defined in flib/ylmr2.f90
Paolo Giannozzi Phone: +39/050-509876
DEMOCRITOS and SNS Fax: +39/050-563513
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