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.
Bests,
Eyvaz.
-------------------------------------------------------------------
Prof. Eyvaz Isaev,
Department of Physics, Chemistry, and Biology (IFM), Linkoping University,
Sweden
Theoretical Physics Department, Moscow State Institute of Steel & Alloys,
Russia,
isaev at ifm.liu.se, eyvaz_isaev at yahoo.com
________________________________
From: Bernd Doser <[email protected]>
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,
Sincerely,
--
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
_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum
--0-1196003776-1303143950=:73975
Content-Type: text/html; charset=us-ascii
<html><head><style type="text/css"><!-- DIV {margin:0px;}
--></style></head><body><div style="font-family:times new roman,new
york,times,serif;font-size:12pt">Dear Brend,<br><br>From
/Doc/INPUT_PW.txt<br><br> Variable:
input_dft<br><br>
Type:
CHARACTER<br> Default:
read from pseudopotential files<br> Description:
Exchange-correlation functional: eg 'PBE', 'BLYP' etc<br>
See
Modules/functionals.f90 for allowed values.<br>
Overrides
the value read from pseudopotential
files.<br>
Use with care and if you
know what you are doing!<br><br><div>But as far as I remember this works (at
least, worked) for norm-conserving pseudopotentials only.<br><br> > Is it
important that pseudo potentials matches to the DFT functional?<br><br>Yes, all
pseudopotentials you apply should have the same DFT if you do not use
input_dft keyword.<br><br>Bests,<br>Eyvaz.
<br><br></div>-------------------------------------------------------------------<br>Prof.
Eyvaz Isaev, <br>Department of Physics, Chemistry, and Biology (IFM),
Linkoping University, Sweden <br>Theoretical Physics Department, Moscow State
Institute of Steel & Alloys, Russia, <br>isaev at ifm.liu.se, eyvaz_isaev
at yahoo.com<div><br></div><div style="font-family: times new roman,new
york,times,serif; font-size: 12pt;"><br><div style="font-family:
arial,helvetica,sans-serif; font-size: 13px;"><font face="Tahoma" size="2"><hr
size="1"><b><span style="font-weight: bold;">From:</span></b> Bernd Doser
<doser at avmatsim.de><br><b><span style="font-weight:
bold;">To:</span></b> pw_forum at pwscf.org<br><b><span style="font-weight:
bold;">Sent:</span></b> Mon, April 18, 2011 5:27:42 PM<br><b><span
style="font-weight: bold;">Subject:</span></b> [Pw_forum] Pseudo potentials for
hybrid DFT<br></font><br>
Dear QuantumEspresso Community,<br><br>I am interested in calculating organic
molecules using hybrid DFT<br>functionals like PBE0 or B3LYP. Therefore I
searching pseudo potentials<br>mainly for the elements H, C, O, N, S, Cl, Br,
and I. In the database of<br>QuantumEspresso I don't have found a consistent PP
set for all these<br>elements. So, what is the best way to select pseudo
potentials? Is it<br>important that pseudo potentials matches to the DFT
functional?<br><br>Thank yo in advance,<br><br>Sincerely,<br><br>-- <br>Dr
Bernd Doser<br>Scientific Software Engineer<br><br>Avant-garde Materials
Simulation<br>Merzhauser Strasse 177<br>79100 Freiburg im Breisgau,
Germany<br><br>Phone: +49 761 479984-23<br><span>Homepage: <a target="_blank"
href="http://www.avmatsim.de";>http://www.avmatsim.de</a></span><br><br>_______________________________________________<br>Pw_forum
mailing list<br><a ymailto="mailto:Pw_forum at pwscf.org"
href="mailto:Pw_forum at pwscf.org">Pw_forum at pwscf.org</a><br><span><a
target="_blank"
href="http://www.democritos.it/mailman/listinfo/pw_forum";>http://www.democritos.it/mailman/listinfo/pw_forum</a></span><br></div></div>
</div></body></html>
--0-1196003776-1303143950=:73975--
