[QE-users] Fwd: problem in band gap

[Neelam Swarnkar]

and I am using QE-6.3 version.

On Wed, May 6, 2020 at 9:21 PM Neelam Swarnkar <neelamswarnkar35 at gmail.com>
wrote:

> Dear Giuseppe & all
>
> I had plotted the band  gap which represent the metal type of material.
> but in most of research paper ,its band gap =0.72 eV, or some reported a
> range of band gap = 0.53 to 0.61 eV [1 ZnSbcomputational stydy], which
> represent ZnSb semiconductor type of behavior.
>
> my plotted band gap attached here . I think , i have choose wrong
> pseudopotential file.
> So, pl. give me direction or guidelines to calculate semiconductor band
> gap of ZnSb thermoelectric material.
>
>
>
> On Wed, May 6, 2020 at 6:08 PM Giuseppe Mattioli <
> giuseppe.mattioli at ism.cnr.it> wrote:
>
>>
>> Dear Neelam Swarnkar
>> What do you mean when you say "correct band gap"? A literature
>> experimental value? A literature calculated value? In the former case,
>> the compatibility depends on the exchange-correlation functional you
>> use. There is plenty of literature on this, you just have to type "DFT
>> underestimation band gap" in google to have an idea. In the latter
>> case, if you are trying to reproduce the results of previous
>> theoretical calculations, then you must use the same theoretical setup
>> in a proper way, and it is impossible to help you if you don't post
>> relevant information (QE version, input, ...)
>> HTH
>> Giuseppe
>>
>> Quoting Neelam Swarnkar <neelamswarnkar35 at gmail.com>:
>>
>> > ---------- Forwarded message ---------
>> > From: <users-owner at lists.quantum-espresso.org>
>> > Date: Wed, May 6, 2020, 3:25 PM
>> > Subject: problem in band gap
>> > To: <neelamswarnkar35 at gmail.com>
>> >
>> >
>> > * You have to be subscribed to post
>> >
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>> >
>> >
>> > ---------- Forwarded message ----------
>> > From: Neelam Swarnkar <neelamswarnkar35 at gmail.com>
>> > To: users at lists.quantum-espresso.org
>> > Cc:
>> > Bcc:
>> > Date: Wed, 6 May 2020 15:24:49 +0530
>> > Subject: problem in band gap
>> > Dear All
>> >
>> > I am new for using quantum espresso-6.3. i am calculating the scf ,nscf,
>> > bands, etc of ZnSb thermoelectric material this material belongs to Pbca
>> > (61) space group. and had orthorhombic crystal structure , no of
>> electrons
>> > =8.
>> >
>> >
>> > I have done scf, nscf calculation and band calculation but not found the
>> > correct band gap.
>> >
>> > I don't know what wrong in this , or may be choose wrong psedopotential.
>> >
>> > please explain to me  , correct way to calculate correct band gap.
>> > Zn.in    and Zn.out is my scf calculation.
>> >
>> > QE-user
>> > Neelam Swarnkar
>> > Phd scholar
>>
>>
>>
>> GIUSEPPE MATTIOLI
>> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
>> Via Salaria Km 29,300 - C.P. 10
>> I-00015 - Monterotondo Scalo (RM)
>> Mob (*preferred*) +39 373 7305625
>> Tel + 39 06 90672342 - Fax +39 06 90672316
>> E-mail: <giuseppe.mattioli at ism.cnr.it>
>>
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