[gpaw-users] homo-lumo

[manana koberidze]

P.S. and >1 kpts.


On Tue, Sep 3, 2013 at 10:44 AM, manana koberidze <manana.ko at gmail.com>wrote:

>
> 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
>> >>
>> >> _______________________________________________
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>> >> gpaw-users at listserv.fysik.dtu.dk
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>>
>
>
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