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<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>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. <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>I want to study a case where A is in A4+ and A6+. <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Any suggestions would be of great help<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><st1:GivenName w:st="on"><font size=2 face="Times New Roman"><span
style='font-size:11.0pt'>Suddhasattwa</span></font></st1:GivenName><font
size=2><span style='font-size:11.0pt'> <st1:Sn w:st="on">Ghosh</st1:Sn> <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
<div class=MsoNormal align=center style='text-align:center'><font size=3
face="Times New Roman"><span style='font-size:12.0pt'>
<hr size=2 width="100%" align=center tabindex=-1>
</span></font></div>
<p class=MsoNormal><b><font size=2 face=Tahoma><span style='font-size:10.0pt;
font-family:Tahoma;font-weight:bold'>From:</span></font></b><font size=2
face=Tahoma><span style='font-size:10.0pt;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> <st2:PersonName w:st="on"><st1:GivenName
w:st="on">A</st1:GivenName> <st1:middlename w:st="on">Mailing list</st1:middlename>
<st1:middlename w:st="on">for</st1:middlename> <st1:middlename w:st="on">WIEN2k</st1:middlename>
<st1:Sn w:st="on">users</st1:Sn></st2:PersonName><br>
<b><span style='font-weight:bold'>Subject:</span></b> Re: [<st1:Sn w:st="on">Wien</st1:Sn>]
Supercells with Different Charges of the Cation</span></font><o:p></o:p></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'><o:p> </o:p></span></font></p>
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<div>
<p class=MsoNormal><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'>Hello<o:p></o:p></span></font></p>
</div>
<div>
<p class=MsoNormal><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'>In all <st1:Sn w:st="on">Wien</st1:Sn> calculations,
atoms are treated as elctronically neutral. So no problem in dealing
with variable charge.<o:p></o:p></span></font></p>
</div>
<div>
<p class=MsoNormal><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'>best wishes.<o:p></o:p></span></font></p>
</div>
<div>
<p class=MsoNormal><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'>swati <br>
<br>
--- On <b><span style='font-weight:bold'>Fri, 14/5/10, <st2:PersonName w:st="on"><st1:GivenName
w:st="on">Ghosh</st1:GivenName> <st1:Sn w:st="on">SUDDHASATTWA</st1:Sn></st2:PersonName>
<i><span style='font-style:italic'><ssghosh@igcar.gov.in></span></i></span></b>
wrote:<o:p></o:p></span></font></p>
</div>
<blockquote style='border:none;border-left:solid #1010FF 1.5pt;padding:0in 0in 0in 4.0pt;
margin-left:3.75pt;margin-top:5.0pt;margin-bottom:5.0pt'>
<p class=MsoNormal style='margin-bottom:12.0pt'><font size=3
face="Times New Roman"><span style='font-size:12.0pt'><br>
From: <st2:PersonName w:st="on"><st1:GivenName w:st="on">Ghosh</st1:GivenName>
<st1:Sn w:st="on">SUDDHASATTWA</st1:Sn></st2:PersonName>
<ssghosh@igcar.gov.in><br>
Subject: [<st1:Sn w:st="on">Wien</st1:Sn>] 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<o:p></o:p></span></font></p>
<div id=yiv1346992294>
<div>
<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><font
size=2 face="Times New Roman"><span style='font-size:11.0pt'>Dear Wien2k
users, </span></font><o:p></o:p></p>
</div>
<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><font
size=2 face="Times New Roman"><span style='font-size:11.0pt'>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><o:p></o:p></p>
</div>
<ol start=1 type=1>
<li class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:
auto;mso-list:l0 level1 lfo1'><font size=2 face="Times New Roman"><span
style='font-size:11.0pt'>A has a variable valency keeping in mind that
the supercell is neutral. </span></font><o:p></o:p></li>
<li class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:
auto;mso-list:l0 level1 lfo1'><font size=2 face="Times New Roman"><span
style='font-size:11.0pt'>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><o:p></o:p></li>
</ol>
<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><font
size=2 face="Times New Roman"><span style='font-size:11.0pt'> </span></font><o:p></o:p></p>
</blockquote>
<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><font
size=2 face="Times New Roman"><span style='font-size:11.0pt'>Thanks </span></font><o:p></o:p></p>
<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><st1:GivenName
w:st="on"><font size=2 face="Times New Roman"><span style='font-size:11.0pt'>Suddhasattwa</span></font></st1:GivenName><font
size=2><span style='font-size:11.0pt'> <st1:Sn w:st="on">Ghosh</st1:Sn> </span></font><o:p></o:p></p>
<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><font
size=2 face="Times New Roman"><span style='font-size:11.0pt'> </span></font><o:p></o:p></p>
<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><font
size=2 face="Times New Roman"><span style='font-size:11.0pt'> </span></font><o:p></o: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='margin-bottom:12.0pt'><font size=3
face="Times New Roman"><span style='font-size:12.0pt'><br>
-----Inline Attachment Follows-----<o:p></o:p></span></font></p>
<div>
<p class=MsoNormal><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'>_______________________________________________<br>
<st1:Sn w:st="on">Wien</st1:Sn> mailing list<br>
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href="http://in.mc12.mail.yahoo.com/mc/compose?to=Wien@zeus.theochem.tuwien.ac.at"
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target="_blank"><u><font color=blue><span style='color:blue'>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</span></font></u></a><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:
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