<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Hi All. In my understanding, "Hartree-Fock calculation" refers to the level of theory, and not to any specific basis set used to implement it. You can have "Hartree-Fock" with plane waves, "DFT" with gaussians, the first coded by a chemist, the latter by a physicist, or any sensible permutation. Hybrid-functional calculations, although strictly speking DFT, are technically very close to HF calculations, in the sense that any hybrid-functional code can easily produce HF results with whateve basis set it can use. All in all, PWscf can be used to perform HF calculations using plane waves as a basis set. I would agree arguing that PWs are probably not the most efficient basis set to implement non-locaal (Fock) exchange. Cheers - SB<div><br><div><div>On May 12, 2009, at 10:24 PM, Axel Kohlmeyer wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div>On Tue, 2009-05-12 at 22:11 +0200, Stefano de Gironcoli wrote:<br><blockquote type="cite">mohaddeseh abbasnejad wrote:<br></blockquote><blockquote type="cite"><blockquote type="cite">Dear Axel,<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">Honestly I heard it from one of my colleagues. In order to him, it's <br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">under test. He just knew about it and nothing more.<br></blockquote></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">indeed ... read example/EXX_example/README<br></blockquote><br>ciao stefano,<br><br>well, i'd like to argue that a hybrid DFT calculation is not what<br>people typically understand under a "hartree fock" calculation, i.e.<br>something similar to what "traditional" quantum chemistry codes like<br>gamess, gaussian, q-chem, and so on do using local basis sets.<br><br><br>cheers,<br> axel.<br><br><br><br><blockquote type="cite"><br></blockquote><blockquote type="cite">Stefano de Gironcoli - SISSA and DEMOCRITOS<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><blockquote type="cite">Yours,<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">Mohaddeseh<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">On Tue, May 12, 2009 at 10:25 PM, Axel Kohlmeyer <br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><akohlmey@cmm.chem.upenn.edu <<a href="mailto:akohlmey@cmm.chem.upenn.edu">mailto:akohlmey@cmm.chem.upenn.edu</a>>> wrote:<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> On Tue, 2009-05-12 at 09:29 -0700, mohaddeseh abbasnejad wrote:<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">Dear all,<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">I think that it's possible to do Hartree-Fock calculation using<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> PWSCF<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">but it needs some utilities which should be installed before using.<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> dear mohaddeseh,<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> please explain where you get this impression from.<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">I was wondering if you could help me.<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> no.<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">Thanks in advance.<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> cheers,<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> axel.<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">Yours,<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">Mohaddeseh<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">--<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">---------------------------------------------------------<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">Mohaddeseh Abbasnejad,<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">Room No. 323, Department of Physics,<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">University of Tehran, North Karegar Ave.,<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">Tehran, P.O. Box: 14395-547- IRAN<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">Cellphone: +989177317514<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">E-Mail: m.abbasnejad@gmail.com <<a href="mailto:m.abbasnejad@gmail.com">mailto:m.abbasnejad@gmail.com</a>><br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">Website: http://physics.ut.ac.ir <<a href="http://physics.ut.ac.ir/">http://physics.ut.ac.ir/</a>><br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">---------------------------------------------------------<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">_______________________________________________<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">Pw_forum mailing list<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">Pw_forum@pwscf.org <<a href="mailto:Pw_forum@pwscf.org">mailto:Pw_forum@pwscf.org</a>><br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><a href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a><br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> --<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> =======================================================================<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> Axel Kohlmeyer <a href="mailto:akohlmey@cmm.chem.upenn.edu">akohlmey@cmm.chem.upenn.edu</a><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> <mailto:akohlmey@cmm.chem.upenn.edu> <a href="http://www.cmm.upenn.edu">http://www.cmm.upenn.edu</a><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> <<a href="http://www.cmm.upenn.edu/">http://www.cmm.upenn.edu/</a>><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> Center for Molecular Modeling -- University of Pennsylvania<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> Department of Chemistry, 231 S.34th Street, Philadelphia, PA<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> 19104-6323<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> =======================================================================<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> If you make something idiot-proof, the universe creates a better<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> idiot.<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> _______________________________________________<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> Pw_forum mailing list<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> Pw_forum@pwscf.org <<a href="mailto:Pw_forum@pwscf.org">mailto:Pw_forum@pwscf.org</a>><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> <a href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">-- <br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">---------------------------------------------------------<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">Mohaddeseh Abbasnejad,<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">Room No. 323, Department of Physics,<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">University of Tehran, North Karegar Ave.,<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">Tehran, P.O. Box: 14395-547- IRAN<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">Cellphone: +989177317514<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">E-Mail: m.abbasnejad@gmail.com <<a href="mailto:m.abbasnejad@gmail.com">mailto:m.abbasnejad@gmail.com</a>><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">Website: <a href="http://physics.ut.ac.ir">http://physics.ut.ac.ir</a><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">---------------------------------------------------------<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">------------------------------------------------------------------------<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">_______________________________________________<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">Pw_forum mailing list<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><a href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">_______________________________________________<br></blockquote><blockquote type="cite">Pw_forum mailing list<br></blockquote><blockquote type="cite"><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br></blockquote><blockquote type="cite"><a href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a><br></blockquote><br>-- <br>=======================================================================<br>Axel Kohlmeyer akohlmey@cmm.chem.upenn.edu <a href="http://www.cmm.upenn.edu">http://www.cmm.upenn.edu</a><br> Center for Molecular Modeling -- University of Pennsylvania<br>Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323<br>tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425<br>=======================================================================<br>If you make something idiot-proof, the universe creates a better idiot.<br><br>_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>http://www.democritos.it/mailman/listinfo/pw_forum<br></div></blockquote></div><br></div><br><br><div apple-content-edited="true"> <span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">---</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">Stefano Baroni - SISSA</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">&</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">DEMOCRITOS National Simulation Center - Trieste</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "><a href="http://stefano.baroni.me">http://stefano.baroni.me</a> [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 12px/normal Helvetica; min-height: 14px; font-size: 12px; "><br style="font-size: 12px; "></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 12px/normal Helvetica; min-height: 14px; font-size: 12px; "><span class="Apple-style-span" style="font-size: 14px; "><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">La morale est une logique de l'action comme la logique est une morale de la pensée - Jean Piaget</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "><br></span></font></div></span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">Please, if possible, don't</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">send me MS Word or PowerPoint attachments</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">Why? See:</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" color="#0023E9" size="3"><span class="Apple-style-span" style="font-size: 12px; "><a href="http://www.gnu.org/philosophy/no-word-attachments.html">http://www.gnu.org/philosophy/no-word-attachments.html</a></span></font></div><div><font class="Apple-style-span" color="#0023E9" size="3"><span class="Apple-style-span" style="font-size: 12px; "><br class="webkit-block-placeholder"></span></font></div></div></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"> </div><br></body></html>