<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;"><DIV>Hi,</DIV>
<DIV>I told you that i can't treat A as A4+ or A6+. You have to treat only as A. To treat A as A1 and A2, you have to create separate position for A1 and A1 in structure file.</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: Re: [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, 1:32 PM<BR><BR>
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<P class=MsoNormal><FONT face="Times New Roman" size=2><SPAN style="FONT-SIZE: 11pt">Thanks for the reply. A is A4+ and O is O2-. Now if in the supercell, I change A to A1 and A2, then I make it inequivalent but not with different valency. </SPAN></FONT></DIV>
<P class=MsoNormal><FONT face="Times New Roman" size=2><SPAN style="FONT-SIZE: 11pt">I want to study a case where A is in A4+ and A6+. </SPAN></FONT></DIV>
<P class=MsoNormal><FONT face="Times New Roman" size=2><SPAN style="FONT-SIZE: 11pt">Any suggestions would be of great help</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">Suddhasattwa</SPAN></FONT><FONT size=2><SPAN style="FONT-SIZE: 11pt"> Ghosh </SPAN></FONT></DIV>
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<P class=MsoNormal><B><FONT face=Tahoma size=2><SPAN style="FONT-WEIGHT: bold; FONT-SIZE: 10pt; FONT-FAMILY: Tahoma">From:</SPAN></FONT></B><FONT face=Tahoma size=2><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: Tahoma"> wien-bounces@zeus.theochem.tuwien.ac.at [mailto:wien-bounces@zeus.theochem.tuwien.ac.at] <B><SPAN style="FONT-WEIGHT: bold">On Behalf Of </SPAN></B>swati chaudhury<BR><B><SPAN style="FONT-WEIGHT: bold">Sent:</SPAN></B> Friday, May 14, 2010 1:17 PM<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 ] Supercells with Different Charges of the Cation</SPAN></FONT></DIV>
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<P class=MsoNormal><FONT face="Times New Roman" size=3><SPAN style="FONT-SIZE: 12pt">Hello</SPAN></FONT></DIV></DIV>
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<P class=MsoNormal><FONT face="Times New Roman" size=3><SPAN style="FONT-SIZE: 12pt">In all Wien calculations, atoms are treated as elctronically neutral. So no problem in dealing with variable charge.</SPAN></FONT></DIV></DIV>
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<P class=MsoNormal><FONT face="Times New Roman" size=3><SPAN style="FONT-SIZE: 12pt">best wishes.</SPAN></FONT></DIV></DIV>
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<P class=MsoNormal><FONT face="Times New Roman" size=3><SPAN style="FONT-SIZE: 12pt">swati <BR><BR>--- On <B><SPAN style="FONT-WEIGHT: bold">Fri, 14/5/10, Ghosh SUDDHASATTWA <I><SPAN style="FONT-STYLE: italic"><ssghosh@igcar.gov.in></SPAN></I></SPAN></B> wrote:</SPAN></FONT></DIV></DIV>
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<P class=MsoNormal style="MARGIN-BOTTOM: 12pt"><FONT face="Times New Roman" size=3><SPAN style="FONT-SIZE: 12pt"><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</SPAN></FONT></DIV>
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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></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></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></BLOCKQUOTE>
<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>
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