[Wien] DOS : missing electrons

[Stefaan Cottenier]

Then the obvious answers are sold out. If it works well in other 
cases, you might have found a bug. That will be something for the 
authors to follow up (after holidays). (note that in your first mail, 
the announced attachments were missing)

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
> 
> -- 
> ************************************************************
> 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
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>       http://www.fhi-berlin.mpg.de/th/reuter/catalysis.html
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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