[Wien] DOS : missing electrons

[Abir De Sarkar]

Dear Stefaan,

Yes, I had taken multiplicity into account. The partial DOS is 
multiplied by the multiplicity of the atom concerned by the tetra 
program. The sum-total of the partial DOS over all the constituent atoms 
agrees with the total DOS calculated. Its highly likely that the tetra 
program does something nasty, which is reflected in the missing 
electrons in the specified energy interval. However, the systems like Ru 
bulk, RuO2 bulk, Ru(0001) surface are perfectly alright. We are 
confronted with this weird problem of "missing electrons" when we 
consider O and CO co-adsorbed on RuO2(110) surface.

Abir

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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
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