[Wien] PDOS and total DOS of atom

[Hong Jiang]

I think this is related to the fact that PDOS is calculated by 
projecting occupied  Kohn-Sham orbitals to  the LAPW basis, in which, 
the angular quantum number "l" for each atom is from 0 to lmax ~10).  
For the atom P, although the s and p are dominant contributions, there 
are also small high-l components contributions. If you sum over all 
l-components of PDOS, you will get total PDOS of the P atom. 

Donghui Guo wrote:
> Dear all wien2k users and Prof. Blaha,
>
> I am comparing partial DOS and total DOS of certain atom. 
> As I known, the interstitial DOS is included in the total DOS of the whole unit cell ("0 1" in case.int). I think the sum of partial DOS of certain atom should be equal to the total DOS of the atom, because they are both considering the density in the sphere. But in my calculation, there is a difference between total DOS of P and sum of PDOS, P3s and P3p. 
> Could you please tell me where this difference come from?
> Thank you!  
>
> Best regards, 
> Yours, 
> Donghui Guo
> 2009-03-04
>
>
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> Donghui Guo 
> Catalysis Research Center (CRC)
> Hokkaido University
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 Dr Hong Jiang
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