[Pw_forum] 'missing eigenvalue'
pushpa at jncasr.ac.in
Thu Jun 5 07:20:32 CEST 2003
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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