[Wien] missing electrons

[Abir De Sarkar]

Dear Professor Peter Blaha,

Thank you very much for your kind clarification. Even in our 
case.outputt, we find the following : -

#EF=   0.11510     NDOS= 2     NENRG= 1233    Gaussian bradening: 0.00100
 NUMBER OF ELECTRONS UP TO EF         :  200.2218

However, when we integrate  the Density of States (case.dos1ev)  by 
"xmgrace" over the energy interval : -0.1 Ry to the Fermi Level, we get 
150 electrons (i.e., we lose 50 electrons). However, when we do the same 
for the DOS calculated by another DFT code (with pseudopotential 
approximation), we get almost the right number of electrons. Now, if  we 
plot these DOS's together on the same graph, it becomes obvious that the 
DOS calculated by WIEN2k has a lot of electrons or states missing 
(because the DOS-curves corresponding to the pseudopotential code lie 
far above that of the WIEN2k code).

When I add up the partial DOS's and that of the interstitial, I get the 
total DOS. This part is alright. Therefore, I would guess that tetra 
commits some error in projecting the partial DOS's, which leads to 
partial loss of electrons per muffin-tin sphere and these losses add up 
to 50 electrons for the whole supercell.

However, I do not encounter this problem when I integrate the DOS over 
the same energy interval for Ru bulk, RuO2 bulk and the Ru(0001) surface 
by the same software, "xmgrace". These 3 systems are perfectly ok.

Could you please suggest a way out.

Thanking you in anticipation.

With the very Best Regards,

Abir De Sarkar

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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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