[QE-users] Fwd: Problem in band gap calculation

[Neelam Swarnkar]

---------- Forwarded message ---------
From: Paolo Giannozzi <p.giannozzi at gmail.com>
Date: Fri, May 8, 2020, 2:23 PM
Subject: Re: Problem in band gap calculation
To: Neelam Swarnkar <neelamswarnkar35 at gmail.com>


Please write to the mailing list, not to me

On Fri, May 8, 2020 at 10:24 AM Neelam Swarnkar <neelamswarnkar35 at gmail.com>
wrote:

> Dear Owner
>
> I am new in Quantum espresso calculation, I want to calculate band gap of
> semiconductor type of material ZnSb , but by using PAW PBE pseudopotential
> file, i am getting the band gap like a metal material mean band gap
> overlapped.
>
> So i think , i have taken wrong pseudopotential.
>
> many other author reported the band gap of ZnSb=0.72 eV or in other paper
> it is =0.53 to 0.61eV
>
> so, please suggest me, what type of pseudopotential have to choose for
> semiconductor band gap calculation.
>
> Regards
>
> Neelam Swarnkar
> Phd scholar
>
>
> On Fri, May 8, 2020, 1:37 PM Paolo Giannozzi <p.giannozzi at gmail.com>
> wrote:
>
>> I have already answered and you ignored my message: DO NOT SEND LARGE
>> ATTACHMENTS, IN PARTICULAR DO NOT SEND PAPERS.
>>
>> On Fri, May 8, 2020 at 9:53 AM Neelam Swarnkar <
>> neelamswarnkar35 at gmail.com> wrote:
>>
>>> Dear owner
>>>
>>> Please , permit me to send mail in this group.
>>>
>>
>>
>> --
>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>> Phone +39-0432-558216, fax +39-0432-558222
>>
>>

-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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