<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;"><DIV>Hello</DIV>
<DIV>In all Wien calculations, atoms are treated as elctronically neutral. So no problem in dealing with variable charge.</DIV>
<DIV>best wishes.</DIV>
<DIV>swati <BR><BR>--- On <B>Fri, 14/5/10, Ghosh SUDDHASATTWA <I><ssghosh@igcar.gov.in></I></B> wrote:<BR></DIV>
<BLOCKQUOTE style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: rgb(16,16,255) 2px solid"><BR>From: Ghosh SUDDHASATTWA <ssghosh@igcar.gov.in><BR>Subject: [Wien] Supercells with Different Charges of the Cation<BR>To: "'A Mailing list for WIEN2k users'" <wien@zeus.theochem.tuwien.ac.at><BR>Date: Friday, 14 May, 2010, 12:43 PM<BR><BR>
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<P class=MsoNormal><FONT face="Times New Roman" size=2><SPAN style="FONT-SIZE: 11pt">Dear Wien2k users, </SPAN></FONT></DIV>
<P class=MsoNormal><FONT face="Times New Roman" size=2><SPAN style="FONT-SIZE: 11pt">If we make a regular structure file for AO2 and try to create a 3x3x3 supercell; how we can make some changes for the following case</SPAN></FONT></DIV>
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<LI class=MsoNormal><FONT face="Times New Roman" size=2><SPAN style="FONT-SIZE: 11pt">A has a variable valency keeping in mind that the supercell is neutral. </SPAN></FONT></LI>
<LI class=MsoNormal><FONT face="Times New Roman" size=2><SPAN style="FONT-SIZE: 11pt">If we consider a case where the structure is AO2+x, then can anybody tell me as to how we change the supercell. How we can incorporate O2- impurity in the supercell. </SPAN></FONT></LI></OL>
<P class=MsoNormal><FONT face="Times New Roman" size=2><SPAN style="FONT-SIZE: 11pt"> </SPAN></FONT></DIV>
<P class=MsoNormal><FONT face="Times New Roman" size=2><SPAN style="FONT-SIZE: 11pt">Thanks </SPAN></FONT></DIV>
<P class=MsoNormal><FONT face="Times New Roman" size=2><SPAN style="FONT-SIZE: 11pt">Suddhasattwa</SPAN></FONT><FONT size=2><SPAN style="FONT-SIZE: 11pt"> Ghosh </SPAN></FONT></DIV>
<P class=MsoNormal><FONT face="Times New Roman" size=2><SPAN style="FONT-SIZE: 11pt"> </SPAN></FONT></DIV>
<P class=MsoNormal><FONT face="Times New Roman" size=2><SPAN style="FONT-SIZE: 11pt"> </SPAN></FONT></DIV>
<P class=MsoNormal><FONT face="Times New Roman" size=3><SPAN style="FONT-SIZE: 12pt"> </SPAN></FONT></DIV></DIV></DIV><BR>-----Inline Attachment Follows-----<BR><BR>
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