[Pw_forum] Projected DOS

[Francesco Antoniella]

----- Original Message -----
From: "Aloysius Soon Sze Lok" <a.soon at auckland.ac.nz>
To: "PWSCF Forum" <pw_forum at pwscf.org>
Sent: Friday, July 23, 2004 8:00 AM
Subject: [Pw_forum] Projected DOS


> Dear all,
> I have asked the question on this subject before but I have yet to resolve
> this.
> The following pdos is extracted from a Cu+ ion (using projwfc.x)
>
> # E (eV)  dos(E)     dos(E)     dos(E)     dos(E)     dos(E)
> -18.746  0.927E-14  0.360E-17  0.238E-13  0.460E-13  0.137E-19
> -18.646  0.833E-10  0.630E-13  0.214E-09  0.414E-09  0.241E-15
> -18.546  0.111E-06  0.151E-09  0.286E-06  0.552E-06  0.586E-12
> -18.446  0.230E-04  0.518E-07  0.594E-04  0.115E-03  0.215E-09
> ......
>
> >From a simplistic point of view I can understand that this d-element has
5
> d-orbitals but till now, I still can't figure out which is which. The same
> case for p orbitals.
>
> Prof. Paolo did mention about spherical harmonics, but please pardon my
lack
> of knowledge and understanding, but I can't figure out how the combination
of
> l and m can help to decipher which orbital is which. To me, it looks like
> when the magnetic quantum number m = -2, -1, 0, 1 and 2, the "m" that is
> mentioned in the output file corresponds to 1 to 5 respectively. But
> sometimes this seems quite wrong. I'm totally confused.
The m is not the m of COMPLEX spherical harmonics but is the \mu of the REAL
spherical harmonics (or CUBIC harmonics)
so the order is p_y p_z p_x  for the p orbitals.
For d orbitals this is more complex but always the "central" value is the
\mu=0.
Regards
Ing. Francesco Antoniella

>
> So if there's someone that can help me out in this, I am TOTALLY grateful.
As
> I have been dwelling in this issue for about a few weeks, I totally need
some
> help.
>
> Many thanks in advance.
>
>
>
>
> --
> Aloysius Soon SL
> Postgraduate Student
> Structural & Computational Chemistry
> Chemistry Department
> The University Of Auckland, New Zealand
> Phone: +64 9 373 7599 ext 88291
> Email: a.soon at auckland.ac.nz
>
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