<div>Well-beloved professor Stefaan,</div>
<div> Thank you for your reply. Your reply is very helpful for me to understand the essence. <br><br> </div>
<div><span class="gmail_quote">2006/6/14, Stefaan Cottenier <<a onclick="return top.js.OpenExtLink(window,event,this)" href="mailto:Stefaan.Cottenier@fys.kuleuven.be" target="_blank">Stefaan.Cottenier@fys.kuleuven.be</a>
>:</span>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid"><br>> I use the latest vision of wien2k to optimize the lattice<br>> paremeter of CoSb3(space group is Im-3 and the number of space group
<br>> is 204). And I choose the option of "vary VOLUME with constant a:b:c<br>> ratio" at the first step. The lattice parameter of CoSb3 is<br>> 17.07955404 a.u. and the vomume of the unit cell is 4982.296631
cube<br>> a.u.. There is no error in the process of calculation of optimization.<br>> However, the calculated volume of unit cell is only the half of the<br>> unit cell volume of CoSb3. Is the calculated result right? What is
<br>> the matter?Please help me. By the way, what is the relation between<br>> the conventional cell and the unit cell of CoSb3? Thank you very much.<br><br>In body centred symmetry (all space groups starting with I, or in wien2k
<br>convention with lattice type B in case.struct), the primitive unit cell<br>has half the volume of the conventional unit cell. The lattice constants<br>in case.struct are for the conventional unit cell. The :VOL label in
<br>case.scf is for the primitive one.<br><br>Stefaan<br><br><br>Disclaimer: <a onclick="return top.js.OpenExtLink(window,event,this)" href="http://www.kuleuven.be/cwis/email_disclaimer.htm" target="_blank">http://www.kuleuven.be/cwis/email_disclaimer.htm
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</div><br><br clear="all"><br>-- <br>School of Materials Science and Engineering<br>Central South University<br>Z.J. Pan