[Pw_forum] help needed with projwfc.x
Paolo Giannozzi
giannozz at nest.sns.it
Sat Nov 25 08:40:29 CET 2006
On Nov 25, 2006, at 8:12 , 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
the same answer, from:
http://www.democritos.it/pipermail/pw_forum/2004-July/001148.html
---
the order of m components of Y_{lm} is determined by routine "ylmr2":
1, cos(phi), sin(phi), cos(2*phi), sin(2*phi), .., cos(m*phi), sin
(m*phi)
where phi is the polar angle (x=r cos(theta)cos(phi), y=r cos(theta)
sin(phi))
---
Paolo
> 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
---
Paolo Giannozzi, Democritos and University of Udine, Italy
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