<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@ifm.liu.se, eyvaz_isaev@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@avmatsim.de><br><b><span style="font-weight: bold;">To:</span></b> pw_forum@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@pwscf.org"
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