[gpaw-users] homo-lumo

[Ask Hjorth Larsen]

Hi

In that case there's no true "homo" or "lumo" since the occupations
are smeared.  But the homo is then defined as the maximum across all
k-points of the energy of the state in and below which all electrons
could fit (at 0 Kelvin), and the lumo is the energy of the next
higher-labeled state but minimized over all k-points (see
gpaw/occupations.py line 438-ish).

Regards
Ask

2013/9/3 manana koberidze <manana.ko at gmail.com>:
> 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
>>> >>
>>> >> _______________________________________________
>>> >> gpaw-users mailing list
>>> >> gpaw-users at listserv.fysik.dtu.dk
>>> >> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>>
>>
>