<br><div class="gmail_extra"><br><br><div class="gmail_quote">On Mon, Nov 12, 2012 at 9:13 AM, Sakhrawi Taoufek <span dir="ltr"><<a href="mailto:tsakhrawi@yahoo.com" target="_blank">tsakhrawi@yahoo.com</a>></span> wrote:<br>

<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div style="font-size:12pt;font-family:Courier New,courier,monaco,monospace,sans-serif"><pre>Dear all,<br><br><span lang="en"><span>i want to</span> <span>fix the</span> <span>volume</span> <span>and each</span> <span>time</span> <span>calculate the</span> <span>total energy</span> <span>to</span> </span><span lang="en"><span>optimize</span></span> <span lang="en"><span>the lattice parameter</span>, there is any idea how to proceed.<br>
</span></pre></div></div></blockquote><div>what do you mean by "fixing" the volume?</div><div><br></div><div>if you do a regular single point calculation</div><div>(i.e. set calculation='scf') the volume is an</div>
<div>input parameter and doesn't change.</div><div><br></div><div>axel.</div><div> </div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div style="font-size:12pt;font-family:Courier New,courier,monaco,monospace,sans-serif">

<pre><span lang="en"></span><span lang="en"><span>each</span> <span>suggestion</span> <span>will be appreciated</span></span><span lang="en"></span>.<br>--------------------------------<br>Sakhraoui<br> Taoufik<br>Ph.D student <br>

Faculty of Sciences of Monastir<br>Department of Physics<br>L.M.C.N<br>Monastir, Tunisia<br>--------------------------------</pre></div></div><br>_______________________________________________<br>
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International Centre for Theoretical Physics, Trieste. Italy.<br>
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