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.ntsiful...@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.
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
