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

[shabnam borji]

Dear Lucas
Thank very much for your reply. I will try this.

Best

On Sun, Dec 29, 2019 at 6:19 AM Lucas Lodeiro <eluni... at gmail.com> wrote:

> 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.
>>
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