<div dir="ltr">Dear Stefaan Cottenier Sir,<div><br></div><div> Thank you very much for your response. We got our answer.</div><div><br></div><div>with regards,</div></div><div class="gmail_extra"><br><br><div class="gmail_quote">
On Wed, Jun 19, 2013 at 3:03 PM, Stefaan Cottenier <span dir="ltr"><<a href="mailto:Stefaan.Cottenier@ugent.be" target="_blank">Stefaan.Cottenier@ugent.be</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div class="im"><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
I have a query regarding volume optimization in wien2k. "Option 1"<br>
optimizes the volume by keeping a:b:c = constant. Now my question is:<br>
<br>
in which case this "Option 1" is applicable?...is it only applicable for<br>
cubic symmetry?<br>
</blockquote>
<br></div>
You can use it for any crystal. Very often, the total energy will depends much more on the volume than on the c/a- or b/a-ratio.<br>
<br>
The difference between cubic and other crystals is that for a cubic crystal it is meaningless to vary anything else than the volume.<br>
<br>
Similarly, for a tetragonal crystal you can change the volume and c/a, but not b/a. For an orthorombic crystal can change volume, c/a, b/a. Etc.<br>
<br>
Stefaan<br>
<br>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br>Shamik Chakrabarti<br>Senior Research Fellow<br>Dept. of Physics & Meteorology<br>Material Processing & Solid State Ionics Lab<br>IIT Kharagpur<br>Kharagpur 721302<br>
INDIA
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