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 >> >
