[QE-users] Fwd: problem in band gap

[Neelam Swarnkar]

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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>


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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
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