[Wien] DOS : missing electrons

[Abir De Sarkar]

Dear all,

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
************************************************************