[Pw_forum] Doubt in eigenvalues

[Padmaja Patnaik]

Dear all

I am doing calculations on wide band gap semiconductor with a transition metal as impurity. Doing the scf calculations, DOS calculations, finding the magnetic moment etc. My problem comes while plotting the energy levels. What I expected that, the eigen values obtained should  indicate the splitting of levels into t2 and e sublevels. As t2 is 3 fold degenerate and e is two fold, so I expected that the eigen value which is repeated three times those corresponds to t2 and that repeated twice is for e. But the results obtained is quite confusing. I observe many sets of eigen values repeated twice and  thrice near the band gap region. I am performing calculations for both the spins. And this is happening for both spins. More than one set eigenvalues are found to be repeated twice and also thrice for the same K-point value. So how to know which one is the correct eigenvalue for t2 and e levels? Am i doing something wrong? I am looking at the dos output file
 for this plot. 
Can anybody please advise on this.
Thanks in advance

Regards
Padmaja

Padmaja Patnaik

Research Scholar

Dept of Physics

IIT Bombay

Mumbai, India


      
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20090619/44287e0f/attachment.html>