[Pw_forum] 'missing eigenvalue'

Raghani Pushpa pushpa at jncasr.ac.in
Thu Jun 5 07:20:32 CEST 2003

Dear all,
I am doing the calculations on clusters. When I do the calculations at 
zero temperature (no smearing), I have to  restrict the number of bands to 
the number of filled bands. If I give more number of bands, the program 
does not converge; I don't understand why is it happening? 

At degauss=0, the eigenvalues are not same as eigenvalues I get from band 
structure calculations, I find that in self consistent calculation, the 
eigenvalue of HOMO is missing and program gives the eigenvalue of LUMO. 
Could you please tell me why does it happen?



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