<div>Your inquery is not something that one (perhaps even the athuros of the paper) would keep in mind. However, it could be easilly find in the literature. For example in the first reference of the PRB comment, i.e. PRB 64, 115108 (2001), you will find all the necessary information to constaruct the structure, e.g. the sapce group of Ce2O3 could be found in the Figure 1 of the later reference which is <A href="http://cst-www.nrl.navy.mil/lattice/spcgrp/trigonal.html#sg164">P<SPAN class=ov>3</SPAN>m1</A> with the prototype of Al<SUB>3</SUB>Ni<SUB>2 </SUB>and the number of 164 having the following primitive vectors:</div> <div> <TABLE summary="Primitive Vectors: hexagonal lattice"> <TBODY> <TR class=bot> <TD><STRONG>A</STRONG><SUB>1</SUB></TD> <TD><SUB> </SUB>=<SUB> </SUB></TD> <TD>½ a <STRONG>X</STRONG> - ½ 3<SUP>½</SUP> a<SUB> </SUB><STRONG>Y</STRONG></TD></TR> <TR class=bot> <TD><STRONG>A</STRONG><SUB>2</SUB></TD>
<TD><SUB> </SUB>=<SUB> </SUB></TD> <TD>½ a <STRONG>X</STRONG> + ½ 3<SUP>½</SUP> a<SUB> </SUB><STRONG>Y</STRONG><SUB> </SUB></TD></TR> <TR class=bot> <TD><STRONG>A</STRONG><SUB>3</SUB></TD> <TD><SUB> </SUB>=<SUB> </SUB></TD> <TD>c<SUB> </SUB><STRONG>Z</STRONG></TD></TR></TBODY></TABLE></div> <div>as well as following basis vectors: </div> <div> <TABLE summary="Basis Vectors"> <TBODY> <TR class=bot> <TD><STRONG>B</STRONG><SUB>1</SUB></TD> <TD><SUB> </SUB>=<SUB> </SUB></TD> <TD> </TD> <TD> 0<SUB> </SUB></TD> <TD> </TD> <TD><SUB> </SUB>(Al)<SUB> </SUB></TD> <TD><SUB> </SUB></TD></TR> <TR class=bot> <TD><STRONG>B</STRONG><SUB>2</SUB></TD> <TD><SUB> </SUB>=<SUB> </SUB></TD> <TD>1/3 <STRONG>A</STRONG><SUB>1</SUB> + 2/3 <STRONG>A</STRONG><SUB>2</SUB> + z<SUB>1</SUB> <STRONG>A</STRONG><SUB>3</SUB></TD> <TD> =<SUB> </SUB></TD> <TD>½ a<STRONG>X</STRONG> +
12<SUP>-½</SUP> a <STRONG>Y</STRONG> + z<SUB>1</SUB> c <STRONG>Z</STRONG></TD> <TD> (Al)<SUB> </SUB></TD> <TD></TD></TR> <TR class=bot> <TD><STRONG>B</STRONG><SUB>3</SUB></TD> <TD> =<SUB> </SUB></TD> <TD>2/3 <STRONG>A</STRONG><SUB>1</SUB> + 1/3 <STRONG>A</STRONG><SUB>2</SUB> - z<SUB>1</SUB> <STRONG>A</STRONG><SUB>3</SUB></TD> <TD> =<SUB> </SUB></TD> <TD>½ a <STRONG>X</STRONG> - 12<SUP>-½</SUP> a <STRONG>Y</STRONG> - z<SUB>1</SUB> c <STRONG>Z</STRONG></TD> <TD> (Al)<SUB> </SUB></TD> <TD><SUB> </SUB></TD></TR> <TR class=bot> <TD><STRONG>B</STRONG><SUB>4</SUB></TD> <TD> =<SUB> </SUB></TD> <TD>1/3 <STRONG>A</STRONG><SUB>1</SUB> + 2/3 <STRONG>A</STRONG><SUB>2</SUB> + z<SUB>2</SUB> <STRONG>A</STRONG><SUB>3</SUB></TD> <TD> =<SUB> </SUB></TD> <TD>½ a<STRONG>X</STRONG> + 12<SUP>-½</SUP> a <STRONG>Y</STRONG> + z<SUB>2</SUB> c <STRONG>Z</STRONG></TD> <TD> (Ni)<SUB> </SUB></TD>
<TD><SUB> </SUB></TD></TR> <TR class=bot> <TD><STRONG>B</STRONG><SUB>5</SUB></TD> <TD> =<SUB> </SUB></TD> <TD>2/3 <STRONG>A</STRONG><SUB>1</SUB> + 1/3 <STRONG>A</STRONG><SUB>2</SUB> - z<SUB>2</SUB> <STRONG>A</STRONG><SUB>3</SUB></TD> <TD> =<SUB> </SUB></TD> <TD>½ a <STRONG>X</STRONG> - 12<SUP>-½</SUP> a <STRONG>Y</STRONG> - z<SUB>2</SUB> c <STRONG>Z</STRONG></TD> <TD> (Ni)<SUB> </SUB></TD> <TD><SUB> </SUB></TD></TR></TBODY></TABLE></div> <div> </div> <div><BR><B><I>Patrick Nash <Patrick.Nash@utsa.edu></I></B> wrote:</div> <BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid"> <META content="Microsoft Word 11 (filtered medium)" name=Generator><?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:SmartTagType name="PlaceType" namespaceuri="urn:schemas-microsoft-com:office:smarttags"></o:SmartTagType><o:SmartTagType name="PlaceName"
namespaceuri="urn:schemas-microsoft-com:office:smarttags"></o:SmartTagType><o:SmartTagType name="place" namespaceuri="urn:schemas-microsoft-com:office:smarttags"></o:SmartTagType><o:SmartTagType name="City" namespaceuri="urn:schemas-microsoft-com:office:smarttags"></o:SmartTagType><o:SmartTagType name="PersonName" namespaceuri="urn:schemas-microsoft-com:office:smarttags"></o:SmartTagType> <STYLE> st1\:*{behavior:url(#default#ieooui) } </STYLE> <STYLE> <!-- /* Style Definitions */ p.MsoNormal, li.MsoNormal, div.MsoNormal {margin:0pt; margin-bottom:.0001pt; font-size:12.0pt; font-family:"Times New Roman";} a:link, span.MsoHyperlink {color:blue; text-decoration:underline;} a:visited, span.MsoHyperlinkFollowed {color:purple; text-decoration:underline;} span.EmailStyle17 {mso-style-type:personal-compose; font-family:"Times New Roman"; color:maroon; font-weight:normal; font-style:normal; text-decoration:none none;} ins
{mso-style-type:export-only; text-decoration:none;} span.msoIns {mso-style-type:export-only; text-decoration:underline;} @page Section1 {size:612.0pt 792.0pt; margin:72.0pt 90.0pt 72.0pt 90.0pt;} div.Section1 {page:Section1;} --> </STYLE> <DIV class=Section1> <div class=MsoNormal><FONT face="Times New Roman" color=maroon size=2><SPAN style="FONT-SIZE: 11pt; COLOR: maroon">Dear Wien2K users,<o:p></o:p></SPAN></FONT></div> <div class=MsoNormal><FONT face="Times New Roman" color=maroon size=2><SPAN style="FONT-SIZE: 11pt; COLOR: maroon"> I would like to reproduce some of the LDA+U Wien2k calculations that appeared in</SPAN></FONT><o:p></o:p></div> <div class=MsoNormal><FONT face="Times New Roman" size=2><SPAN style="FONT-SIZE: 11pt"><o:p> </o:p></SPAN></FONT></div> <div class=MsoNormal><I><FONT face="Times New Roman" size=3><SPAN style="FONT-SIZE: 12pt; FONT-STYLE: italic">Comment on "Taming multiple valency with density
functionals: A case study of defective ceria"<BR></SPAN></FONT></I><FONT color=maroon size=2><SPAN style="FONT-SIZE: 11pt; COLOR: maroon">Georg Kresse, Peter Blaha, <?xml:namespace prefix = st1 ns = "urn:schemas-microsoft-com:office:smarttags" /><st1:place w:st="on">Juarez</st1:place> L. F. Da Silva and M. Veronica Ganduglia-Pirovano.</SPAN></FONT><BR><A href="http://link.aip.org/link/?&l_creator=getabs-normal&l_dir=FWD&l_rel=REPLY&from_key=PRBMDO000072000023237102000001&from_keyType=CVIPS&from_loc=AIP&to_j=PRBMDO&to_v=72&to_p=237101&to_loc=APS&to_url=http%3A%2F%2Flink.aps.org%2Fabstract%2FPRB%2Fv72%2Fe237101">Phys. Rev. B <B><SPAN style="FONT-WEIGHT: bold">72</SPAN></B>, 237101 (2005)</A> <o:p></o:p></div> <div class=MsoNormal><FONT face="Times New Roman" size=3><SPAN style="FONT-SIZE: 12pt"><o:p> </o:p></SPAN></FONT></div> <div class=MsoNormal><FONT face="Times New Roman" color=maroon size=2><SPAN style="FONT-SIZE: 11pt;
COLOR: maroon">Does anyone know if the <o:p></o:p></SPAN></FONT></div> <div class=MsoNormal><FONT face="Times New Roman" color=maroon size=2><SPAN style="FONT-SIZE: 11pt; COLOR: maroon">[1] ---.struct files for Ce2O3 and CeO2<o:p></o:p></SPAN></FONT></div> <div class=MsoNormal><FONT face="Times New Roman" color=maroon size=2><SPAN style="FONT-SIZE: 11pt; COLOR: maroon">[2] Ce2O3.inst<o:p></o:p></SPAN></FONT></div> <div class=MsoNormal><FONT face="Times New Roman" color=maroon size=2><SPAN style="FONT-SIZE: 11pt; COLOR: maroon"> that were employed in this <I><SPAN style="FONT-STYLE: italic">Comment</SPAN></I> are available, and if so, how they may be obtained?<o:p></o:p></SPAN></FONT></div> <div class=MsoNormal><FONT face="Times New Roman" color=maroon size=2><SPAN style="FONT-SIZE: 11pt; COLOR: maroon"><o:p> </o:p></SPAN></FONT></div> <div class=MsoNormal><FONT face="Times New Roman" color=maroon size=2><SPAN style="FONT-SIZE: 11pt; COLOR: maroon">Thanks
very much,<o:p></o:p></SPAN></FONT></div> <div class=MsoNormal><FONT face="Times New Roman" color=maroon size=2><SPAN style="FONT-SIZE: 11pt; COLOR: maroon">Patrick</SPAN></FONT><FONT size=2><SPAN style="FONT-SIZE: 10pt"><?xml:namespace prefix = ns0 ns = "urn:schemas-microsoft-com:office:smarttags" /><ns0:PersonName ns1:tabIndex="0" ns1:style="BACKGROUND-POSITION: left bottom; BACKGROUND-IMAGE: url(res://ietag.dll/#34/#1001); BACKGROUND-REPEAT: repeat-x" w:endInsDate="2006-07-12T15:45:00Z" w:endInsAuthor="nsh" w:insDate="2006-07-12T15:45:00Z" w:insAuthor="nsh"><FONT color=maroon size=2><SPAN style="FONT-SIZE: 11pt; COLOR: maroon"> Nash</SPAN></FONT><U style="TEXT-DECORATION: none"><SPAN class=msoIns><INS cite=mailto:nsh dateTime=2006-07-12T15:45></ns0:PersonName></INS></SPAN></U></SPAN></FONT><FONT color=maroon size=2><SPAN style="FONT-SIZE: 11pt; COLOR: maroon"><o:p></o:p></SPAN></FONT></div> <div class=MsoNormal><FONT face="Times New Roman" color=maroon size=2><SPAN
style="FONT-SIZE: 11pt; COLOR: maroon">Department of Physics and Astronomy<BR></SPAN></FONT><FONT size=2><SPAN style="FONT-SIZE: 10pt"><ns0:PlaceType w:endInsDate="2006-07-12T15:45:00Z" w:endInsAuthor="nsh" w:insDate="2006-07-12T15:45:00Z" w:insAuthor="nsh"><st1:PlaceType w:st="on"><FONT color=maroon size=2><SPAN style="FONT-SIZE: 11pt; COLOR: maroon">University</SPAN></FONT></st1:PlaceType><U style="TEXT-DECORATION: none"><SPAN class=msoIns><INS cite=mailto:nsh dateTime=2006-07-12T15:45></ns0:PlaceType></INS></SPAN></U></SPAN></FONT><FONT color=maroon size=2><SPAN style="FONT-SIZE: 11pt; COLOR: maroon"> of </SPAN></FONT><FONT size=2><SPAN style="FONT-SIZE: 10pt"><ns0:PlaceName w:endInsDate="2006-07-12T15:45:00Z" w:endInsAuthor="nsh" w:insDate="2006-07-12T15:45:00Z" w:insAuthor="nsh"><st1:PlaceName w:st="on"><FONT color=maroon size=2><SPAN style="FONT-SIZE: 11pt; COLOR: maroon">Texas</SPAN></FONT></st1:PlaceName><U style="TEXT-DECORATION: none"><SPAN class=msoIns><INS
cite=mailto:nsh dateTime=2006-07-12T15:45></ns0:PlaceName></INS></SPAN></U></SPAN></FONT><FONT color=maroon size=2><SPAN style="FONT-SIZE: 11pt; COLOR: maroon"> at </SPAN></FONT><FONT size=2><SPAN style="FONT-SIZE: 10pt"><ns0:City w:endInsDate="2006-07-12T15:45:00Z" w:endInsAuthor="nsh" w:insDate="2006-07-12T15:45:00Z" w:insAuthor="nsh"><ns0:place w:endInsDate="2006-07-12T15:45:00Z" w:endInsAuthor="nsh" w:insDate="2006-07-12T15:45:00Z" w:insAuthor="nsh"><st1:place w:st="on"><st1:City w:st="on"><FONT color=maroon size=2><SPAN style="FONT-SIZE: 11pt; COLOR: maroon">San Antonio</SPAN></FONT></st1:City></st1:place><U style="TEXT-DECORATION: none"><SPAN class=msoIns><INS cite=mailto:nsh dateTime=2006-07-12T15:45></ns0:place></INS></SPAN></U></ns0:City></SPAN></FONT><FONT face=Arial color=maroon size=2><SPAN style="FONT-SIZE: 10pt; COLOR: maroon; FONT-FAMILY: Arial"><BR></SPAN></FONT><A title=mailto:pnash@utsa.edu href="mailto:Patrick.NaPatrick.Nash@utsa.edu"><FONT face=Arial
size=2><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: Arial">Patrick.Nash@utsa.edu</SPAN></FONT></A><FONT color=maroon><SPAN style="COLOR: maroon"><o:p></o:p></SPAN></FONT></div> <div class=MsoNormal style="mso-margin-top-alt: auto; mso-margin-bottom-alt: auto"><FONT face="Times New Roman" color=maroon size=3><SPAN style="FONT-SIZE: 12pt; COLOR: maroon"> </SPAN></FONT><o:p></o:p></div> <div class=MsoNormal><FONT face="Times New Roman" size=3><SPAN style="FONT-SIZE: 12pt"><o:p> </o:p></SPAN></FONT></div></DIV>_______________________________________________<BR>Wien mailing list<BR>Wien@zeus.theochem.tuwien.ac.at<BR>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR></BLOCKQUOTE><BR><BR><BR>Sincerely yours,<br>S. Jalali.<br>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<br>Saeid Jalali Asadabadi,<br>Department of Physics, Faculty of Science,<br>University of Isfahan (UI), Hezar Gerib Avenue,<br>81744 Isfahan, Iran.<br>Phones:<br>Dep. of Phys.
:+98-0311-793 2435<br>Office :+98-0311-793 2430<br>Fax No. :+98-0311-793 2409<br>E-mail :s_jalali_a@yahoo.com<br>www :http://www.ui.ac.ir<br>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<p> 
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