[Pw_forum] atomic projected DOS

[Lorenzo Paulatto]

On Gio, 21 Febbraio 2008 11:55 pm, alan chen wrote:
> Dear PWSCF users,
>     I have two questions about atomic projected DOS. In the subroutine
> projwfc.f90 there is a comment: "PDOS_m(E) = projected DOS on atomic wfc
> with component m". Is this "m" the quantum number of z-component of
> angular
> moment L? If it is, this 'm' is labeled from 1 to 2*L-1 instead of the
> standard '"-L, -L+1...L-1, L". Is there a one-to-one correspondence?

Your question was answered just yesterday in this forum.. have a look
here:
<http://quantum-espresso.org/wiki/index.php/Frequently_Asked_Questions#What_is_the_order_of_Ylm_components_in_projected_DOS_.2F_projection_of_atomic_wavefunctions.3F>

>     Furthermore, what is the difference bwtween if "lsym" is set to .true.
> and .false.? I found that the coefficients in the output files are
> completely different? What does it really mean by 'symmetrize projection'?
>      Thank you very much.

I'm not 100% sure on this, I think that the projections are forced to have
the same symmetry as the system, e.g. in a simple cubic system with a
lonely atom px, py and pz components have to be equal.


Bye, LP
-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
+39 040 3787 511
http://people.sissa.it/~paulatto/


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