Without knowing any details:
Yes, Pb and Te have p states as valence and thus your E-param setting seem
plausible.
And: "good agreement" of the bandgap with experiment is not necessarily to
be expected. At least for the more common semiconductors we know very well
that a "correct" GGA calculation
Dear Users and Developlers,
As in my previous question, I was asking for the parameters in
case.insofile taking PbTe for instance.
After that, I tried to edit the case.inso like below:
WFFIL
4 1 0 llmax,ipr,kpot
-10. 1.5 emin,emax (output energy window
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