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 -- Paolo Giannozzi Phone: +39/050-509876 DEMOCRITOS and SNS Fax: +39/050-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy
