[gpaw-users] homo-lumo

[manana koberidze]

Hello Ask,

Thank you for the reply. I'm calculating bulk Al2O3 with pbc=(1,1,1) and
default Fermi-Dirac smearing width (0.1eV). I'm doing basic PBE test, just
getting total energy.


Best wishes,
Manana

On Mon, Sep 2, 2013 at 5:51 PM, Ask Hjorth Larsen <asklarsen at gmail.com>wrote:

> Actually after briefly looking at it, it's a bit like the old
> (misattributed) Bismarck quote that some things, like how one makes
> laws or sausages or calculates homo/lumo levels, are best not seen.
> Anyway I can't explain all the different cases, so could you be more
> specific?
>
> Regards
> Ask
>
> 2013/9/2 Ask Hjorth Larsen <asklarsen at gmail.com>:
> > Hi
> >
> > It depends on what temperature distribution (FermiDirac,
> > zero-temperature) you use.
> >
> > Regards
> > Ask
> >
> > 2013/9/2 manana koberidze <manana.ko at gmail.com>:
> >> Dear all,
> >>
> >> Could anyone comment on how GPAW gets homo and lumo values from the
> command
> >> get_homo_lumo()?
> >>
> >> Best wishes,
> >> Manana
> >>
> >> _______________________________________________
> >> gpaw-users mailing list
> >> gpaw-users at listserv.fysik.dtu.dk
> >> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>
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