[Wien] missing electrons

[Abir De Sarkar]

Dear Professor Peter Blaha,

I had experienced the problem of "missing electrons" and therefore, I 
have generated the density of states (DOS) by broadening the eigenvalues 
(available from the case.output1 file) by a gaussian. (i.e.  I have 
scrupulously worked on the algorithm that you had suggested sometime 
back  to generate the DOS.)  Now, I miss only 2 electrons in the 4-sigma 
state of CO (i.e. the integration of DOS over the 4-sigma peak yields 2 
instead of 4.) 4 electrons are expected  in this state due to the 
presence of 2 CO molecules in the structure file.

The case.outputt file confirms the presence of 4 electrons in the 
4-sigma state in its column for the integrated DOS. So, it becomes 
apparent that WIEN prints the eigenvalues in the case.output1 file only 
once even if they actually occur more than once. It could  be possible 
that WIEN stores such a degeneracy internally.
I have been trying hard to ascertain it by probing into the source 
files, however, till now, my efforts are in vain.
Could you please help me out in this regard.

Thanks a lot in anticipation.

Best Regards,
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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