[Pw_forum] help needed with projwfc.x

[Clark Lee]

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
> >>
> >
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