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

[Simon Imanuel Rombauer]

Hello Moses,

I can say that your input files does not indicate to QE code that you want to use the HSE functional. See 'input_dft', see https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm449 in the documentation. For hse it would be input_dft = 'hse', see https://gitlab.com/QEF/q-e/-/blob/develop/Modules/funct.f90 for available functionals.

Best,
Simon

Am Donnerstag, Juli 18, 2024 18:37 CEST, schrieb MOSES NTSIFUL <moses.ntsiful001 at stu.ucc.edu.gh>:

> 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.