Thank you Stefano and Paolo for the detailed and definitive answers! On 11/25/06, Stefano de Gironcoli <degironc at sissa.it> wrote: > > > the sequence is: > > 1 dz2 (m=0) > 2 dzx (real combination of m=+/-1 with cosine) > 3 dzy (real combination of m=+/-1 with sine) > 4 dx2-y2 (real combination of m=+/-2 with cosine) > 5 dxy (real combination of m=+/-1 with sine) > > similarly for p orbitals > > 1 pz (m=0) > 2 px (real combination of m=+/-1 with cosine) > 3 py (real combination of m=+/-1 with sine) > > stefano > > On Sat, 25 Nov 2006, Clark Lee wrote: > > > The same question. > > Anyone else knows what's the sequence of the d-orbitals > > (dxy,dxz,dyz,dx2-y2,dz2) are assigned in results from projwfc.x > > > > > > On 9/5/06, aarti srirangarajan <ssaarti at jncasr.ac.in> wrote: > >> > >> Dear PWSCF developers, > >> > >> 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.). > >> Thanking you in anticipation > >> Aarti > >> TSU,JNCASR > >> > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
-- Standing on the shoulders of Newton
