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<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'>Try P21/c or space group 11, but be
carefuk as it maybe a non-standard setting.<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'>Elaine A. Moore<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'>Open University<o:p></o:p></span></font></p>
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<p class=MsoNormal><b><font size=2 face=Tahoma><span lang=EN-US
style='font-size:10.0pt;font-family:Tahoma;font-weight:bold'>From:</span></font></b><font
size=2 face=Tahoma><span lang=EN-US style='font-size:10.0pt;font-family:Tahoma'>
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> <st1:PersonName w:st="on">A
Mailing list for WIEN2k users</st1:PersonName><br>
<b><span style='font-weight:bold'>Subject:</span></b> Re: [Wien] enthalpy of
formation</span></font><span lang=EN-US><o:p></o:p></span></p>
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<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><font
size=3 face="Times New Roman"><span style='font-size:12.0pt'>Dear Wien
users<o:p></o:p></span></font><u1:p></u1:p></p>
<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><font
size=3 face="Times New Roman"><span style='font-size:12.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><font
size=3 face="Times New Roman"><span style='font-size:12.0pt'>I would
like to set up a case RNiO3(R=Gd , Y , Sm
----etc) I know the lattice parameters and the angles from
publications. <o:p></o:p></span></font><u1:p></u1:p></p>
<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><font
size=3 face="Times New Roman"><span style='font-size:12.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><font
size=3 face="Times New Roman"><span style='font-size:12.0pt'>Structure is
monoclinic (space group is P21/n) <o:p></o:p></span></font><u1:p></u1:p></p>
<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><font
size=3 face="Times New Roman"><span style='font-size:12.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><font
size=3 face="Times New Roman"><span style='font-size:12.0pt'>My question is
when I build case.struct what would
be my input for the space group.<o:p></o:p></span></font><u1:p></u1:p></p>
<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><u1:p><font
size=3 face="Times New Roman"><span style='font-size:12.0pt'> <o:p></o:p></span></font></u1:p></p>
<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><font
size=3 face="Times New Roman"><span style='font-size:12.0pt'>Thank you<o:p></o:p></span></font><u1:p></u1:p></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'><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:<o:p></o:p></span></font></p>
<p class=MsoNormal style='margin-bottom:12.0pt'><font size=3
face="Times New Roman"><span style='font-size:12.0pt'><br>
From: Stefaan Cottenier <Stefaan.Cottenier@UGent.be><br>
Subject: Re: [Wien] enthalpy of formation<br>
To: "<st1:PersonName w:st="on">A Mailing list for WIEN2k users</st1:PersonName>"
<wien@zeus.theochem.tuwien.ac.at><br>
Date: Thursday, July 1, 2010, 5:41 PM<o:p></o:p></span></font></p>
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<p class=MsoNormal><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'><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>
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