<html><head></head><body><div class="ydpd3feaf8ayahoo-style-wrap" style="font-family:lucida console, sans-serif;font-size:13px;"><div><div dir="ltr" data-setdir="false">When you use "input_dft", this automatically overwrite the xc-functional of the PP (this is well explained in the PWscf manuel). As far as I understood (we discussed this few weeks ago in the forum), whatever the PP you are using, the "input_dft" will run hybrid calculation according to it's functional definition and discard the PP (<span>For example PBE0: 1/4 EXX and (3/4 E_X + E_C) at the PBE level</span>). If that's true, this means that you can use any PP.</div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false">I hope this is helpful<br></div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false"> <br></div><div><br></div><div class="ydpd3feaf8asignature"><div style="text-align:left;font-family:sans-serif;font-size:13px;" dir="ltr" data-setdir="false"><font style="font-family:lucida console, sans-serif;" size="2">=============================</font><font size="2">============<br style="font-family:lucida console, sans-serif;"></font><div><font size="2"><font style="font-family:lucida console, sans-serif;">Dr. Abdesalem HOUARI</font></font></div><font size="2"><font style="font-family:lucida console, sans-serif;">-------------------------------------------------------------------------------------------</font><br style="font-family:lucida console, sans-serif;"><font style="font-family:lucida console, sans-serif;">Department of physics, Theoretical Physics Laboratory</font><br style="font-family:lucida console, sans-serif;"><font style="font-family:lucida console, sans-serif;"><a>University of Bejaia</a>-06000. Algeria</font><font style="font-family:lucida console, sans-serif;">.</font><br style="font-family:lucida console, sans-serif;"><font style="font-family:lucida console, sans-serif;">E-mail: <span style="text-decoration-line: underline; text-decoration-style: solid; text-decoration-color: currentcolor;"><a>abdeslam.houari@univ-bejaia.dz</a></span> & <a>habdslam@yahoo.fr</a></font><br style="font-family:lucida console, sans-serif;"><font style="font-family:lucida console, sans-serif;"><span style="text-decoration-line: underline; text-decoration-style: solid; text-decoration-color: currentcolor; background-color: rgb(0, 0, 255); font-style: italic;"></span></font><a style="font-family:lucida console, sans-serif;" href="https://sites.google.com/site/houariabdeslam/homepage" rel="nofollow" target="_blank">https://sites.google.com/site/houariabdeslam/homepage</a><br style="font-family:lucida console, sans-serif;"><font style="font-family:lucida console, sans-serif;">=========================================</font><span style="font-family:lucida console, sans-serif;"></span></font><br></div></div></div>
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On Saturday, 7 January 2023 at 01:33:40 am GMT+1, Rameswar Bhattacharjee <rb1820@georgetown.edu> wrote:
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<div><div id="ydpf41b4699yiv8132554900"><div><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 clear="none"></div><div>Rameswar</div></div><br clear="none"><div id="ydpf41b4699yiv8132554900yqt03360" class="ydpf41b4699yiv8132554900yqt6301969307"><div class="ydpf41b4699yiv8132554900gmail_quote"><div dir="ltr" class="ydpf41b4699yiv8132554900gmail_attr">On Fri, Jan 6, 2023 at 1:58 PM Giuseppe Mattioli <<a shape="rect" href="mailto:giuseppe.mattioli@ism.cnr.it" rel="nofollow" target="_blank">giuseppe.mattioli@ism.cnr.it</a>> wrote:<br clear="none"></div><blockquote 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;" class="ydpf41b4699yiv8132554900gmail_quote"><br clear="none">
Dear Simon<br clear="none">
The lack of pseudopotentials generated using a hybrid functional does <br clear="none">
not represent a significant source of error when using such <br clear="none">
functionals in calculations. I've run tons of B3LYP calculations using <br clear="none">
BLYP pseudopotentals and of PBE0 or HSE calculations using PBE <br clear="none">
pseudopotentials. PBE PPs are easier to find, while BLYP ones may be <br clear="none">
more difficult and sometimes you must (re)generate them yourself.<br clear="none">
<br clear="none">
The input should be something like this (but check all the options in <br clear="none">
the pw input guide as they may be suitable/not suitable for your <br clear="none">
calculations):<br clear="none">
<br clear="none">
&control<br clear="none">
calculation = 'relax'<br clear="none">
restart_mode='from_scratch',<br clear="none">
prefix='$FILE',<br clear="none">
pseudo_dir = '$PSEUDO_DIR/',<br clear="none">
outdir='$TMP_DIR/',<br clear="none">
nstep=200,<br clear="none">
/<br clear="none">
&system<br clear="none">
ibrav=1, celldm(1)=40.0000,<br clear="none">
nat=87 ntyp=4,<br clear="none">
ecutwfc=90.0,<br clear="none">
ecutfock=130.0,<br clear="none">
occupations='smearing', degauss=0.01,<br clear="none">
nspin=1,<br clear="none">
input_dft='b3lyp'<br clear="none">
vdw_corr='grimme-d3',<br clear="none">
/<br clear="none">
&electrons<br clear="none">
diagonalization='david',<br clear="none">
mixing_mode='plain',<br clear="none">
mixing_beta=0.1,<br clear="none">
conv_thr=1.0d-6,<br clear="none">
electron_maxstep=100<br clear="none">
adaptive_thr=.true.<br clear="none">
/<br clear="none">
&ions<br clear="none">
ion_dynamics='bfgs'<br clear="none">
/<br clear="none">
ATOMIC_SPECIES<br clear="none">
O 15.999 O.blyp-mt.UPF<br clear="none">
N 14.007 N.blyp-mt.UPF<br clear="none">
C 12.011 C.blyp-mt.UPF<br clear="none">
H 1.008 H.blyp-vbc.UPF<br clear="none">
ATOMIC_POSITIONS {angstrom}<br clear="none">
...<br clear="none">
K_POINTS {gamma}<br clear="none">
<br clear="none">
NB: I always recommend the use of norm-conserving pseudopotentials (in <br clear="none">
this case they are rather old but very well tested pseudopotentials <br clear="none">
that used to be in the QE repo, but you can generate BLYP PPs using <br clear="none">
the "atomic" ld1.x code and the PSlibrary, or even the ONCV generation <br clear="none">
code) when performing EXX calculations.<br clear="none">
HTH<br clear="none">
Giuseppe<br clear="none">
<br clear="none">
Quoting Rameswar Bhattacharjee <<a shape="rect" href="mailto:rb1820@georgetown.edu" rel="nofollow" target="_blank">rb1820@georgetown.edu</a>>:<br clear="none">
<br clear="none">
> Hi Simon,<br clear="none">
> Thank you for the information. I have gone through the input_dft and it<br clear="none">
> looks like I can use PBE0 or B3LYP. But I am not sure for that case which<br clear="none">
> pseudopotential I should use. Could you (or anyone) have a sample input to<br clear="none">
> run a QUE calculation using the B3LYP functional? That would be very<br clear="none">
> helpful. Thank you<br clear="none">
><br clear="none">
> Rameswar<br clear="none">
><br clear="none">
> On Fri, Jan 6, 2023 at 11:34 AM Simon Imanuel Rombauer <<br clear="none">
> <a shape="rect" href="mailto:simon.rombauer@student.uni-augsburg.de" rel="nofollow" target="_blank">simon.rombauer@student.uni-augsburg.de</a>> wrote:<br clear="none">
><br clear="none">
>> Hello Rameswar,<br clear="none">
>><br clear="none">
>> see 'input_dft' option in the documentation, see Modules/funct.f90 for<br clear="none">
>> possible functionals.<br clear="none">
>> Best,<br clear="none">
>> Simon<br clear="none">
>><br clear="none">
>> Am Freitag, Januar 06, 2023 17:00 CET, schrieb Rameswar Bhattacharjee <<br clear="none">
>> <a shape="rect" href="mailto:rb1820@georgetown.edu" rel="nofollow" target="_blank">rb1820@georgetown.edu</a>>:<br clear="none">
>><br clear="none">
>> > Hi Everyone,<br clear="none">
>> > I wonder if I can use hybrid functionals such as PBE0 or B3LYP in QE for<br clear="none">
>> > ground state calculation. All the pseudopotentials I found on the website<br clear="none">
>> > are for PBE. But I need an exchange-correlation functional (not pure) to<br clear="none">
>> > calculate the band gap more accurately.<br clear="none">
>> ><br clear="none">
>> > Any suggestions would be appreciated. Thank you.<br clear="none">
>> ><br clear="none">
>> > Rameswar Bhattacharjee<br clear="none">
>> > PostDoc<br clear="none">
>> > Georgetown University<br clear="none">
>><br clear="none">
>> _______________________________________________<br clear="none">
>> The Quantum ESPRESSO community stands by the Ukrainian<br clear="none">
>> people and expresses its concerns about the devastating<br clear="none">
>> effects that the Russian military offensive has on their<br clear="none">
>> country and on the free and peaceful scientific, cultural,<br clear="none">
>> and economic cooperation amongst peoples<br clear="none">
>> _______________________________________________<br clear="none">
>> Quantum ESPRESSO is supported by MaX (<a shape="rect" href="http://www.max-centre.eu" rel="nofollow" target="_blank">www.max-centre.eu</a>)<br clear="none">
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>><br clear="none">
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GIUSEPPE MATTIOLI<br clear="none">
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br clear="none">
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<br clear="none">
_______________________________________________<br clear="none">
The Quantum ESPRESSO community stands by the Ukrainian<br clear="none">
people and expresses its concerns about the devastating<br clear="none">
effects that the Russian military offensive has on their<br clear="none">
country and on the free and peaceful scientific, cultural,<br clear="none">
and economic cooperation amongst peoples<br clear="none">
_______________________________________________<br clear="none">
Quantum ESPRESSO is supported by MaX (<a shape="rect" href="http://www.max-centre.eu" rel="nofollow" target="_blank">www.max-centre.eu</a>)<br clear="none">
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</blockquote></div></div>
</div></div><div class="ydpf41b4699yqt6301969307" id="ydpf41b4699yqt29009">_______________________________________________<br clear="none">The Quantum ESPRESSO community stands by the Ukrainian<br clear="none">people and expresses its concerns about the devastating<br clear="none">effects that the Russian military offensive has on their<br clear="none">country and on the free and peaceful scientific, cultural,<br clear="none">and economic cooperation amongst peoples<br clear="none">_______________________________________________<br clear="none">Quantum ESPRESSO is supported by MaX (www.max-centre.eu)<br clear="none">users mailing list <a shape="rect" href="mailto:users@lists.quantum-espresso.org" rel="nofollow" target="_blank">users@lists.quantum-espresso.org</a><br clear="none"><a shape="rect" href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="nofollow" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div></div>
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