[Pw_forum] help needed with projwfc.x

Paolo Giannozzi 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 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy

More information about the users mailing list