<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">Dear Moore<br><br> Thank you very much for your kind reply<br>I was lucky to find very interesting and powerful publication by I. Mazin in phy rev letter 2007<br><br>on LuNiO3. I was able to reproduce the same DOS using P21/n space group 14<br><br>I hope I am NOT wrong<br><br>I am not sure as well why P21/n repeated in the interface 3 times???<br><br> Thank you <br><br>--- On <b>Tue, 7/13/10, E.A.Moore <i><e.a.moore@open.ac.uk></i></b> wrote:<br><blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"><br>From: E.A.Moore <e.a.moore@open.ac.uk><br>Subject: Re: [Wien] enthalpy of formation<br>To: "'A Mailing list for WIEN2k users'" <wien@zeus.theochem.tuwien.ac.at><br>Date: Tuesday, July 13, 2010, 6:36 PM<br><br><div
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<p class="MsoNormal"><font color="navy" face="Arial" size="2"><span style="font-size: 10pt; font-family: Arial; color: navy;">Try P21/c or space group 11, but be
carefuk as it maybe a non-standard setting.</span></font></p>
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<p class="MsoNormal"><font color="navy" face="Arial" size="2"><span style="font-size: 10pt; font-family: Arial; color: navy;">Elaine A. Moore</span></font></p>
<p class="MsoNormal"><font color="navy" face="Arial" size="2"><span style="font-size: 10pt; font-family: Arial; color: navy;">Open University</span></font></p>
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<p class="MsoNormal"><b><font face="Tahoma" size="2"><span style="font-size: 10pt; font-family: Tahoma; font-weight: bold;" lang="EN-US">From:</span></font></b><font face="Tahoma" size="2"><span style="font-size: 10pt; font-family: Tahoma;" lang="EN-US">
Sherif Yehia [mailto:wien542002@yahoo.com] <br>
<b><span style="font-weight: bold;">Sent:</span></b> 09 July 2010 14:18<br>
<b><span style="font-weight: bold;">To:</span></b> A
Mailing list for WIEN2k users<br>
<b><span style="font-weight: bold;">Subject:</span></b> Re: [Wien] enthalpy of
formation</span></font><span lang="EN-US"></span></p>
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<p class="MsoNormal" style=""><font face="Times New Roman" size="3"><span style="font-size: 12pt;">Dear Wien
users</span></font></p>
<p class="MsoNormal" style=""><font face="Times New Roman" size="3"><span style="font-size: 12pt;"> </span></font></p>
<p class="MsoNormal" style=""><font face="Times New Roman" size="3"><span style="font-size: 12pt;">I would
like to set up a case RNiO3(R=Gd , Y , Sm
----etc) I know the lattice parameters and the angles from
publications. </span></font></p>
<p class="MsoNormal" style=""><font face="Times New Roman" size="3"><span style="font-size: 12pt;"> </span></font></p>
<p class="MsoNormal" style=""><font face="Times New Roman" size="3"><span style="font-size: 12pt;">Structure is
monoclinic (space group is P21/n) </span></font></p>
<p class="MsoNormal" style=""><font face="Times New Roman" size="3"><span style="font-size: 12pt;"> </span></font></p>
<p class="MsoNormal" style=""><font face="Times New Roman" size="3"><span style="font-size: 12pt;">My question is
when I build case.struct what would
be my input for the space group.</span></font></p>
<p class="MsoNormal" style=""><font face="Times New Roman" size="3"><span style="font-size: 12pt;"> </span></font></p>
<p class="MsoNormal" style=""><font face="Times New Roman" size="3"><span style="font-size: 12pt;">Thank you</span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="3"><span style="font-size: 12pt;"><br>
<br>
--- On <b><span style="font-weight: bold;">Thu, 7/1/10, Stefaan Cottenier <i><span style="font-style: italic;"><Stefaan.Cottenier@UGent.be></span></i></span></b>
wrote:</span></font></p>
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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</span></font></p>
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<p class="MsoNormal"><font face="Times New Roman" size="3"><span style="font-size: 12pt;"><br>
> I woluld like to know how to calculate the enthalpy of formation for
Fe2Ti???<br>
<br>
See for instance <a rel="nofollow" target="_blank" href="http://dx.doi.org/10.1103/PhysRevB.73.144104">http://dx.doi.org/10.1103/PhysRevB.73.144104</a> (Eq. 1)<br>
<br>
Stefaan<br>
<br>
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