<div dir="ltr">Hi Giuseppe,<div>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.</div><div><br></div><div>Rameswar</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Jan 6, 2023 at 1:58 PM Giuseppe Mattioli <<a href="mailto:giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex"><br>
Dear Simon<br>
The lack of pseudopotentials generated using a hybrid functional does <br>
not represent a significant source of error when using such <br>
functionals in calculations. I've run tons of B3LYP calculations using <br>
BLYP pseudopotentals and of PBE0 or HSE calculations using PBE <br>
pseudopotentials. PBE PPs are easier to find, while BLYP ones may be <br>
more difficult and sometimes you must (re)generate them yourself.<br>
<br>
The input should be something like this (but check all the options in <br>
the pw input guide as they may be suitable/not suitable for your <br>
calculations):<br>
<br>
&control<br>
calculation = 'relax'<br>
restart_mode='from_scratch',<br>
prefix='$FILE',<br>
pseudo_dir = '$PSEUDO_DIR/',<br>
outdir='$TMP_DIR/',<br>
nstep=200,<br>
/<br>
&system<br>
ibrav=1, celldm(1)=40.0000,<br>
nat=87 ntyp=4,<br>
ecutwfc=90.0,<br>
ecutfock=130.0,<br>
occupations='smearing', degauss=0.01,<br>
nspin=1,<br>
input_dft='b3lyp'<br>
vdw_corr='grimme-d3',<br>
/<br>
&electrons<br>
diagonalization='david',<br>
mixing_mode='plain',<br>
mixing_beta=0.1,<br>
conv_thr=1.0d-6,<br>
electron_maxstep=100<br>
adaptive_thr=.true.<br>
/<br>
&ions<br>
ion_dynamics='bfgs'<br>
/<br>
ATOMIC_SPECIES<br>
O 15.999 O.blyp-mt.UPF<br>
N 14.007 N.blyp-mt.UPF<br>
C 12.011 C.blyp-mt.UPF<br>
H 1.008 H.blyp-vbc.UPF<br>
ATOMIC_POSITIONS {angstrom}<br>
...<br>
K_POINTS {gamma}<br>
<br>
NB: I always recommend the use of norm-conserving pseudopotentials (in <br>
this case they are rather old but very well tested pseudopotentials <br>
that used to be in the QE repo, but you can generate BLYP PPs using <br>
the "atomic" ld1.x code and the PSlibrary, or even the ONCV generation <br>
code) when performing EXX calculations.<br>
HTH<br>
Giuseppe<br>
<br>
Quoting Rameswar Bhattacharjee <<a href="mailto:rb1820@georgetown.edu" target="_blank">rb1820@georgetown.edu</a>>:<br>
<br>
> Hi Simon,<br>
> Thank you for the information. I have gone through the input_dft and it<br>
> looks like I can use PBE0 or B3LYP. But I am not sure for that case which<br>
> pseudopotential I should use. Could you (or anyone) have a sample input to<br>
> run a QUE calculation using the B3LYP functional? That would be very<br>
> helpful. Thank you<br>
><br>
> Rameswar<br>
><br>
> On Fri, Jan 6, 2023 at 11:34 AM Simon Imanuel Rombauer <<br>
> <a href="mailto:simon.rombauer@student.uni-augsburg.de" target="_blank">simon.rombauer@student.uni-augsburg.de</a>> wrote:<br>
><br>
>> Hello Rameswar,<br>
>><br>
>> see 'input_dft' option in the documentation, see Modules/funct.f90 for<br>
>> possible functionals.<br>
>> Best,<br>
>> Simon<br>
>><br>
>> Am Freitag, Januar 06, 2023 17:00 CET, schrieb Rameswar Bhattacharjee <<br>
>> <a href="mailto:rb1820@georgetown.edu" target="_blank">rb1820@georgetown.edu</a>>:<br>
>><br>
>> > Hi Everyone,<br>
>> > I wonder if I can use hybrid functionals such as PBE0 or B3LYP in QE for<br>
>> > ground state calculation. All the pseudopotentials I found on the website<br>
>> > are for PBE. But I need an exchange-correlation functional (not pure) to<br>
>> > calculate the band gap more accurately.<br>
>> ><br>
>> > Any suggestions would be appreciated. Thank you.<br>
>> ><br>
>> > Rameswar Bhattacharjee<br>
>> > PostDoc<br>
>> > Georgetown University<br>
>><br>
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>><br>
<br>
<br>
<br>
GIUSEPPE MATTIOLI<br>
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
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E-mail: <<a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank">giuseppe.mattioli@ism.cnr.it</a>><br>
<br>
_______________________________________________<br>
The Quantum ESPRESSO community stands by the Ukrainian<br>
people and expresses its concerns about the devastating<br>
effects that the Russian military offensive has on their<br>
country and on the free and peaceful scientific, cultural,<br>
and economic cooperation amongst peoples<br>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
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