[Pw_forum] Question about InAs

[Masoud]

Dear Saeede

What is the unreasonable point ? If you meant the band gap energy you
should have compared the band gap energy of your system with some other
systems then see the trends ! have you checked it out ?
Also, Indium arsenide's band gap is too small and DFT may not predict it as
accurate as you desire.



Best Wishes, m





----------------------------------------
Masoud Nahali
SUT
masoud.nahali at gmail.com
alum.sharif.edu/~m_nahali





On Tue, Aug 28, 2012 at 10:14 PM, Saeedeh S Ravandi wrote:

>
>
>  Hi ,
>
> I am trying to see InAs band structure Hybride fucntions:
> What I have done is using these pseudos; In.pbe-d-rrkjus.UPF and
> As.pbe-n-van.UPF and have automatic 24x24x24 k-points in my scf calculation
> and try to see band structure , what I found is not resealable. Do you have
> any idea , how I can PEB0 oe B3LYP in my calculations ??
>
>
>
>
> --
> Best Regards,
> Saeedeh Ravandi
>
>
>
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