<div dir="ltr"><div><div><div><div>Deqr Adil Es-Smairi,<br><br></div>  One way is to calculate the energy as a function of the lattice parametre(s). If there are several degrees of freedom to optimise, a short-cut is to use 'RUN_TYPE CELL_OPT' and let the code do it for you.<br>
<br></div>  If you plan to use DFT, please remember that since there are no k points you need to create a large cell.<br><br></div>    Greetings from Lille/France,<br><br></div>       apsi<br></div><div class="gmail_extra">
<br><br><div class="gmail_quote">2014-04-21 17:32 GMT+02:00 celio angel <span dir="ltr"><<a href="mailto:adil.e...@gmail.com" target="_blank">adil.e...@gmail.com</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr"><span lang="en"><span>hello I</span> <span>have a question about</span> <span>the  lattice parameter</span> of <span></span> <span>my</span> <span>systeme.how</span> <span>I can</span> <span>optimize this</span> <span>parametre.est</span> <span>that</span> <span>I can test</span> <span>and take</span> <span>parameter</span> <span>close to the</span> <span>literature and</span> <span>seeking</span> <span>what</span> <span>equals</span> <span>energy</span> <span>minimale.<br>
    </span></span><span lang="en"><span></span> <span>greeting</span></span></div><span class="HOEnZb"><font color="#888888">

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</font></span></blockquote></div><br><br clear="all"><br>-- <br><div dir="ltr">-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-<br>  Ari Paavo Seitsonen / <a href="mailto:Ari.P.S...@iki.fi" target="_blank">Ari.P.S...@iki.fi</a> / <a href="http://www.iki.fi/~apsi/" target="_blank">http://www.iki.fi/~apsi/</a><br>
  Institut für Chemie der Universität Zürich<br>  Tel: +41 44 63 55 44 97  /  Mobile: +41 79 71 90 935</div>
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