<html xmlns:v="urn:schemas-microsoft-com:vml" xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"><head><meta http-equiv=Content-Type content="text/html; charset=iso-8859-1"><meta name=Generator content="Microsoft Word 14 (filtered medium)"><style><!--
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</o:shapelayout></xml><![endif]--></head><body lang=EN-US link=blue vlink=purple><div class=WordSection1><p class=MsoNormal>Dear Quantum Espresso users,<o:p></o:p></p><p class=MsoNormal>We are modeling a system which needs the hybrid functional approach to be correctly simulated. Next, we need to compute the Oxygen chemical potential, and it has to be compared with the energy of the system. It is a fact that van der Waals interactions are not negligible when modeling molecular Oxygen. In order to have comparable quantities, we are wondering if it is possible to use in Quantum Espresso a mixture of van der Waals and PBE0 to model the Oxygen molecule.<o:p></o:p></p><p class=MsoNormal>Thanks,<o:p></o:p></p><p class=MsoNormal>Valentina<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal><span lang=IT style='font-size:10.0pt;font-family:"Tahoma","sans-serif";color:black'>Valentina Dellacą<br>Group Materials Labs<br>PA&CT – Virtual Analysis & Materials Modelling<br><br> <br>Centro Ricerche Fiat S.C.p.A.<br>Sede legale e amministrativa: Strada Torino, 50<br>10043 Orbassano (TO), Italia<br>Tel +39 011 9083138<br>Fax +39 011 9083666<br><br></span><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif";color:black'><a href="http://www.crf.it"><span lang=IT style='color:blue'>www.crf.it</span></a></span><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif";color:black'> <span lang=IT><o:p></o:p></span></span></p><p class=MsoNormal><span lang=IT><o:p> </o:p></span></p></div></body></html>