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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