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 <[email protected]>:
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 <
[email protected]> 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 <
[email protected]>:
> 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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effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
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Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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