[Pw_forum] help needed with projwfc.x
jibiaoli at gmail.com
Sun Nov 26 05:34:40 CET 2006
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)
> 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
> >> -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
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