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

Lucas Lodeiro eluni... at gmail.com
Sun Dec 29 07:47:10 UTC 2019

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.


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.
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