[CP2K-user] [CP2K:12673] homo and lumo gap

[Lucas Lodeiro]

Hi.
I can not see your file in my cellphone... But I guess, the band gap
subestimation is due to the GGA functional used... This is a typical error
of GGA... You can improve it using hybrid functionals o GW approximation.
If your system is a solid, HSE functional could give you a very good gap...
For a molecule organic B3LYP. That is as a first glance. The particular
literature about your topic and material is important too.

Regards

El sáb., 28 de dic. de 2019 4:57 a. m., shabnam borji <
shabna... at gmail.com> escribió:

> Hi，everyone！
>
> I try to calculation the molecular orbitals (MOs) of a semiconductor. my
> calculations produced a series of cube files of MOs.
>
> HOMO and LUMO energy are close to the values in article but the HOMO-LUMO
> gap is very smaller than experimental values.
>
>
> calculated gap = 2.840 ev
>
> experimental = 6 ev
>
>
> can anyone give me some suggestions about my calculation? attached are my
> input and output files.
>
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp... at googlegroups.com.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/19b21690-4fa5-48d9-8b72-36266d8fa211%40googlegroups.com
> <https://groups.google.com/d/msgid/cp2k/19b21690-4fa5-48d9-8b72-36266d8fa211%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20191228/a5ad570c/attachment.htm>