<div>Hi,</div>
<div> </div>
<div>When you using doped structure,</div>
<div>in fact you are replacing an atom by another one.</div>
<div>So you should replace O on S site/position.</div>
<div>What should be noted is a percent of x,</div>
<div>You should use suitable percent in monocell and</div>
<div> for every choices, you have to use supercell.</div>
<div>e.g if you have four S atoms in monocell, you can have x=0.0,0.25,0.5,0.75,1.0 .</div>
<div> </div>
<div>For other choices of x, such as x=0.35, you must use supercell in this structure.</div>
<div> </div>
<div>Regards,</div>
<div> <br>Ahmad Gharleghi</div>
<div> </div>
<div> </div>
<div><br> </div>
<div><span class="gmail_quote">On 5/10/07, <b class="gmail_sendername">Udai Pratap Verma</b> <<a href="mailto:upv@airtelbroadband.in">upv@airtelbroadband.in</a>> wrote:</span>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">
<div bgcolor="#ffffff">
<div><font face="Arial" size="2">Dear Users,</font></div>
<div><font face="Arial" size="2"></font> </div>
<div><font face="Arial" size="2">Any body can help me to calculate the electronic band structure of ZnOxS1-x alloy. How to change the composition of atoms in Wien2k.</font></div>
<div><font face="Arial" size="2"></font> </div>
<div><font face="Arial" size="2"></font> </div></div><br>_______________________________________________<br>Wien mailing list<br><a onclick="return top.js.OpenExtLink(window,event,this)" href="mailto:Wien@zeus.theochem.tuwien.ac.at">
Wien@zeus.theochem.tuwien.ac.at</a><br><a onclick="return top.js.OpenExtLink(window,event,this)" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
</a><br><br></blockquote></div><br>