Hi Giuseppe,
Thank you very much for sharing the input sample and your valuable
suggestion. I will try to run a calculation with B3LYP/PBE0 and will see
how it goes.
Rameswar
On Fri, Jan 6, 2023 at 1:58 PM Giuseppe Mattioli <
giuseppe.matti...@ism.cnr.it> wrote:
>
> Dear Simon
> The lack of pseudopotentials generated using a hybrid functional does
> not represent a significant source of error when using such
> functionals in calculations. I've run tons of B3LYP calculations using
> BLYP pseudopotentals and of PBE0 or HSE calculations using PBE
> pseudopotentials. PBE PPs are easier to find, while BLYP ones may be
> more difficult and sometimes you must (re)generate them yourself.
>
> The input should be something like this (but check all the options in
> the pw input guide as they may be suitable/not suitable for your
> calculations):
>
> &control
> calculation = 'relax'
> restart_mode='from_scratch',
> prefix='$FILE',
> pseudo_dir = '$PSEUDO_DIR/',
> outdir='$TMP_DIR/',
> nstep=200,
> /
> &system
> ibrav=1, celldm(1)=40.0000,
> nat=87 ntyp=4,
> ecutwfc=90.0,
> ecutfock=130.0,
> occupations='smearing', degauss=0.01,
> nspin=1,
> input_dft='b3lyp'
> vdw_corr='grimme-d3',
> /
> &electrons
> diagonalization='david',
> mixing_mode='plain',
> mixing_beta=0.1,
> conv_thr=1.0d-6,
> electron_maxstep=100
> adaptive_thr=.true.
> /
> &ions
> ion_dynamics='bfgs'
> /
> ATOMIC_SPECIES
> O 15.999 O.blyp-mt.UPF
> N 14.007 N.blyp-mt.UPF
> C 12.011 C.blyp-mt.UPF
> H 1.008 H.blyp-vbc.UPF
> ATOMIC_POSITIONS {angstrom}
> ...
> K_POINTS {gamma}
>
> NB: I always recommend the use of norm-conserving pseudopotentials (in
> this case they are rather old but very well tested pseudopotentials
> that used to be in the QE repo, but you can generate BLYP PPs using
> the "atomic" ld1.x code and the PSlibrary, or even the ONCV generation
> code) when performing EXX calculations.
> HTH
> Giuseppe
>
> Quoting Rameswar Bhattacharjee <rb1...@georgetown.edu>:
>
> > Hi Simon,
> > Thank you for the information. I have gone through the input_dft and it
> > looks like I can use PBE0 or B3LYP. But I am not sure for that case which
> > pseudopotential I should use. Could you (or anyone) have a sample input
> to
> > run a QUE calculation using the B3LYP functional? That would be very
> > helpful. Thank you
> >
> > Rameswar
> >
> > On Fri, Jan 6, 2023 at 11:34 AM Simon Imanuel Rombauer <
> > simon.romba...@student.uni-augsburg.de> wrote:
> >
> >> Hello Rameswar,
> >>
> >> see 'input_dft' option in the documentation, see Modules/funct.f90 for
> >> possible functionals.
> >> Best,
> >> Simon
> >>
> >> Am Freitag, Januar 06, 2023 17:00 CET, schrieb Rameswar Bhattacharjee <
> >> rb1...@georgetown.edu>:
> >>
> >> > Hi Everyone,
> >> > I wonder if I can use hybrid functionals such as PBE0 or B3LYP in QE
> for
> >> > ground state calculation. All the pseudopotentials I found on the
> website
> >> > are for PBE. But I need an exchange-correlation functional (not pure)
> to
> >> > calculate the band gap more accurately.
> >> >
> >> > Any suggestions would be appreciated. Thank you.
> >> >
> >> > Rameswar Bhattacharjee
> >> > PostDoc
> >> > Georgetown University
> >>
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>
>
> GIUSEPPE MATTIOLI
> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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>
> _______________________________________________
> 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
>
_______________________________________________
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
