<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><br><div><div>On Feb 6, 2012, at 7:56 AM, Cuauhtemoc Salazar wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div>Hello Dear developers/users of Quantum Expresso,</div><div><br></div><div>I would like to know if I can use Quantum Expresso to perform an "old-fashion" Hartree–Fock calculation of the ground state of a periodic crystal (I am interested in graphene).</div></div></blockquote><div><br></div>not sure what an "old fashion" HS calculations is, but I would say so ...</div><div><br><blockquote type="cite"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div>Would it be sufficient to use the Hartree-Fock and Hybrid functionals described in Section 5.1.0.6 of</div><div><a href="http://www.quantum-espresso.org/user_guide/node26.html#SECTION00061060000000000000">http://www.quantum-espresso.org/user_guide/node26.html#SECTION00061060000000000000</a> ?</div></div></blockquote><div><br></div>so I presume ...<br><div><br></div><blockquote type="cite"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div>Actually I would be interested in *all electron* Hartree-Fock calculations.</div></div></blockquote><div><br></div>no way, I am afraid, unless you are ready to use basis sets of zillions of plane waves ...</div><div><br></div><div>SB</div><div><br></div><div>
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