[Pw_forum] Projected DOS

Aloysius Soon Sze Lok a.soon at auckland.ac.nz
Fri Jul 23 08:00:22 CEST 2004

Dear all,
I have asked the question on this subject before but I have yet to resolve 
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.

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 

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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