[Wien] DOS : missing electrons

[Stefaan Cottenier]

What is called the 'valence region' in wien goes usually 6 Ry or more 
below E_F: don't forget to count the electrons in that region as well. 
(they have very sharp peaks in the DOS, at much lower energies than 
one usually plots). The QTL-lines (:QTLxxx) give you the integrated 
partial DOS over the entire valence region (inside the spheres).

Stefaan


> We have been calculating the Density of States (DOS) for O and CO
> co-adsorbed on 
> RuO2, where both O and CO are adsorbed on the bridge sites. The
> number of electrons 
> expected in the valence band region (i.e. over the energy range, -12
> eV to the 0 of 
> the Fermi level)  is 200. However, an integration over the DOS in
> this energy range 
> yields around 150. Therefore, nearly 50 electrons are missing
> irrespective of the 
> energy resolution and broadening used in the case.int file. However,
> the partial 
> density of states on the different atoms and the interstitial sums up
> to 
> the total density of states. Please find the attached case.qtl and
> case.struct 
> files.
> 
> Could you please suggest a way out.
> 
> Best Regards,
> Abir
> 
> -- 
> ************************************************************
> Dr. Abir De Sarkar                     
> Fritz-Haber-Institut der Max-Planck-Gesellschaft, 
> Abteilung Theorie (Theory Department), Office : T 1.03
> Faradayweg 4-6, D-14195 Berlin (Germany)
>              (http://www.fhi-berlin.mpg.de/th)  
> e-mail : sarkar at fhi-berlin.mpg.de  
> PHONE: +49 30 8413 4852          FAX: +49 30 8413 4701
> WWW : http://www.fhi-berlin.mpg.de/th/member/desarkar_a.html
>       http://www.fhi-berlin.mpg.de/th/reuter/catalysis.html
> ************************************************************
> 
> 
> 
> 
> -- 
> ************************************************************
> Abir De Sarkar                     
> Fritz-Haber-Institut der Max-Planck-Gesellschaft, 
> Abteilung Theorie (Theory Department), Office : T 1.03
> Faradayweg 4-6, D-14195 Berlin (Germany)
>              (http://www.fhi-berlin.mpg.de/th)  
> e-mail : sarkar at fhi-berlin.mpg.de  
> PHONE: +49 30 8413 4852          FAX: +49 30 8413 4701
> WWW : http://www.fhi-berlin.mpg.de/th/member/desarkar_a.html
>       http://www.fhi-berlin.mpg.de/th/reuter/catalysis.html
> ************************************************************
> 
> 
> 
> 
> -- 
> ************************************************************
> Abir De Sarkar                     
> Fritz-Haber-Institut der Max-Planck-Gesellschaft, 
> Abteilung Theorie (Theory Department), Office : T 1.03
> Faradayweg 4-6, D-14195 Berlin (Germany)
>              (http://www.fhi-berlin.mpg.de/th)  
> e-mail : sarkar at fhi-berlin.mpg.de  
> PHONE: +49 30 8413 4852          FAX: +49 30 8413 4701
> WWW : http://www.fhi-berlin.mpg.de/th/member/desarkar_a.html
>       http://www.fhi-berlin.mpg.de/th/reuter/catalysis.html
> ************************************************************
> 
> 
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> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
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> 


-- 
Stefaan Cottenier
Instituut voor Kern- en Stralingsfysica
K.U.Leuven
Celestijnenlaan 200 D
B-3001 Leuven (Belgium)

tel: + 32 16 32 71 45
fax: + 32 16 32 79 85
e-mail: stefaan.cottenier at fys.kuleuven.ac.be