[QE-users] Request for Guidance on HSE06 Hybrid Functional Calculations for Ag2O in Quantum ESPRESSO

[MOSES NTSIFUL]

Dear QE Users,

I am trying to run a DFT calculation using the Heyd-Scuseria-Ernzerhof
(HSE06) hybrid functional to address the self-interaction error and
accurately predict the electronic structure of Ag2O. I downloaded the Ag2O
structure from the Materials Project, but my calculations show Ag2O as a
metal with no band gap. Experimentally, Ag2O is known to be a semiconductor
with a band gap between 1.30 and 1.32 eV.

Could anyone provide guidance on how to correctly perform this calculation
using the HSE06 hybrid functional in Quantum Espresso, since I have no idea
of how the input file should be?

Below is my input file:

&CONTROL
calculation = "scf"
outdir = "./"
prefix = "espresso"
pseudo_dir = "/home/comphylc1/.burai/.pseudopot"
title = "Ag20_output(SCF)"
wf_collect = .TRUE.
wfcdir = "./"
/
&SYSTEM
a                    = 4.75399e+00
degauss              = 1.00000e-02
ecutrho              = 4.80000e+02
ecutwfc              = 6.00000e+01
ibrav                = 1
nat                  = 6
nspin                = 2
ntyp                 = 2
occupations          = "smearing"
smearing             = "gaussian"
starting_magnetization(1) = 2.00000e-01
starting_magnetization(2) = 0.00000e+00
/
&ELECTRONS
conv_thr = 1.00000e-06
electron_maxstep = 200
mixing_beta = 4.00000e-01
startingpot = "atomic"
startingwfc = "atomic+random"
/
K_POINTS {automatic}
8 8 8 0 0 0

ATOMIC_SPECIES
Ag    107.86820  Ag.pbe-d-rrkjus.UPF
O      15.99940  O.pbe-rrkjus.UPF

ATOMIC_POSITIONS {angstrom}
Ag      1.188498   1.188498   3.565493
Ag      3.565493   1.188498   1.188498
Ag      1.188498   3.565493   1.188498
Ag      3.565493   3.565493   3.565493
O       0.000000   0.000000   0.000000
O       2.376995   2.376995   2.376995

Thank you very much for your attention and help,
Moses.
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