[QE-users] Band Gap value mismatch

[Sayan Mandal]

Hello users,
I am doing band gap calculation of CsPb(I1-xBrx)3 compounds with 
pbe.mt_fhi pseudopotetials.I noticed that the value for x=0.0 is 1.4403 
eV but for x= 0.1 is 1.4329 eV.How is the value is decreasing instead of 
decreasing? What is the solution to overcome that discrepancy?

-- 
Sayan Mandal
Research Scholar, Materials Engineering
IIT Delhi, New Delhi-110016
-------------- next part --------------
An embedded and charset-unspecified text was scrubbed...
Name: 0.0scf_gap.out
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250630/3c40b3aa/attachment.ksh>
-------------- next part --------------
An embedded and charset-unspecified text was scrubbed...
Name: 0.1scf_gap.out
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250630/3c40b3aa/attachment-0001.ksh>
-------------- next part --------------
An embedded and charset-unspecified text was scrubbed...
Name: 0.1scf.in
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250630/3c40b3aa/attachment-0002.ksh>
-------------- next part --------------
An embedded and charset-unspecified text was scrubbed...
Name: 0.0scf1.in
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250630/3c40b3aa/attachment-0003.ksh>