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<p class="MsoNormal">Dear<span style=""> </span>Wien users<o:p></o:p></p>
<p class="MsoNormal"><br></p><p class="MsoNormal">I would<span style=""> </span>like to <span style=""> </span><span style=""> </span>set
up<span style=""> </span>a case<span style=""> </span>RNiO3(R=Gd , Y , Sm ----etc)<span style=""> </span>I know the lattice parameters <span style=""> </span>and the angles from publications. <o:p></o:p></p>
<p class="MsoNormal"><br></p><p class="MsoNormal">Structure is monoclinic <span style=""> </span><span style=""> </span>(space
group is P21/n) <o:p></o:p></p>
<p class="MsoNormal"><br></p><p class="MsoNormal">My question is when I build <span style=""> </span><span style=""> </span>case.struct
<span style=""> </span><span style=""> </span><span style=""> </span>what would be my input for the space group.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Thank<span style=""> </span>you<o:p></o:p></p>
<br><br>--- On <b>Thu, 7/1/10, Stefaan Cottenier <i><Stefaan.Cottenier@UGent.be></i></b> wrote:<br><blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"><br>From: Stefaan Cottenier <Stefaan.Cottenier@UGent.be><br>Subject: Re: [Wien] enthalpy of formation<br>To: "A Mailing list for WIEN2k users" <wien@zeus.theochem.tuwien.ac.at><br>Date: Thursday, July 1, 2010, 5:41 PM<br><br><div class="plainMail"><br>> I woluld like to know how to calculate the enthalpy of formation for Fe2Ti???<br><br>See for instance <a href="http://dx.doi.org/10.1103/PhysRevB.73.144104" target="_blank">http://dx.doi.org/10.1103/PhysRevB.73.144104</a> (Eq. 1)<br><br>Stefaan<br><br>_______________________________________________<br>Wien mailing list<br><a ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="/mc/compose?to=Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br><a
href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br></div></blockquote></td></tr></table><br>