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Dear Prof. Giannozzi,<br>It is great to hear from you.<br>In my mind, only when we are dealing with some magnetic materials calculation, such as Ni, iron, the spin polarization is taken into account. However, O2 molecule is not magnetic material, thus I do not know why we need to take the spin polarization into consideration.<br><br><br><font style="font-size: 10pt;" size="2"><br></font><font style="font-size: 12pt;" size="3"><font color="#4f81bd"><font face="Franklin Gothic Medium">Best regards,<br></font><br></font></font><font style="" face="Franklin Gothic Medium"><font color="#4f81bd" size="3">
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<br>Franklin Zhan<br> <br>Ph.D student<br>School of Mechanical and Aerospace Engineering,<br>Nanyang Technological University, Singapore.<br></font></font><font style="" face="Comic Sans MS"><br><br></font><br><br><br><div><div id="SkyDrivePlaceholder"></div>> From: giannozz@democritos.it<br>> Date: Wed, 25 Jul 2012 12:25:51 +0200<br>> To: pw_forum@pwscf.org<br>> Subject: Re: [Pw_forum] how to calculate and plot HOMO or LUMO isosurface<br>> <br>> <br>> On Jul 25, 2012, at 12:20 , Franklin Zhan wrote:<br>> <br>> > since O2 is not a magnetic system<br>> <br>> I beg your pardon?<br>> <br>> > > You seem not to be a chemist...:-)<br>> > > The ground state of an O2 molecule is a triplet one, with 7 up <br>> > valence electrons and 5 down.<br>> <br>> P.<br>> ---<br>> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,<br>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>> Phone +39-0432-558216, fax +39-0432-558222<br>> <br>> <br>> <br>> <br>> _______________________________________________<br>> Pw_forum mailing list<br>> Pw_forum@pwscf.org<br>> http://www.democritos.it/mailman/listinfo/pw_forum<br></div> </div></body>
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