[Pw_forum] Pseudo potentials for hybrid DFT

Eyvaz Isaev eyvaz_isaev at yahoo.com
Mon Apr 18 18:25:50 CEST 2011

Dear Brend,

>From /Doc/INPUT_PW.txt

 Variable:       input_dft

   Type:           CHARACTER
   Default:        read from pseudopotential files
   Description:    Exchange-correlation functional: eg 'PBE', 'BLYP' etc
                         See Modules/functionals.f90 for allowed values.
                         Overrides the value read from pseudopotential files.
                        Use with care and if you know what you are doing!

But as far as I remember this works (at least, worked) for norm-conserving 
pseudopotentials only.

> Is it important that pseudo potentials matches to the DFT functional?

Yes, all pseudopotentials you apply should have the same DFT if you  do not use 
input_dft keyword.


Prof. Eyvaz Isaev, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, 

Theoretical Physics Department, Moscow State Institute of Steel & Alloys, 

isaev at ifm.liu.se, eyvaz_isaev at yahoo.com

From: Bernd Doser <doser at avmatsim.de>
To: pw_forum at pwscf.org
Sent: Mon, April 18, 2011 5:27:42 PM
Subject: [Pw_forum] Pseudo potentials for hybrid DFT

Dear QuantumEspresso Community,

I am interested in calculating organic molecules using hybrid DFT
functionals like PBE0 or B3LYP. Therefore I searching pseudo potentials
mainly for the elements H, C, O, N, S, Cl, Br, and I. In the database of
QuantumEspresso I don't have found a consistent PP set for all these
elements. So, what is the best way to select pseudo potentials? Is it
important that pseudo potentials matches to the DFT functional?

Thank yo in advance,


Dr Bernd Doser
Scientific Software Engineer

Avant-garde Materials Simulation
Merzhauser Strasse 177
79100 Freiburg im Breisgau, Germany

Phone: +49 761 479984-23
Homepage: http://www.avmatsim.de

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