Why not to read the Document and related INPUT ?<br>If you just want to do a simple relaxation for a molecule , two points should be <br>taken into attention :<br>1, The cell should be large enough to avoid image intetactions.<br>
2, gamma sampling for BZ<br><br>P.S , please supply your affiliation <br><br><div class="gmail_quote">On Wed, Jul 9, 2008 at 11:52 PM, ΛοΡτ <<a href="mailto:sunyang198498@gmail.com">sunyang198498@gmail.com</a>> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">Hi!<br>
how could I relax the atoms position without changing the cell parameters<br>
say, if i have a simple cubic cell with each point having a benzene<br>
structure. How could I relax the benzene's atoms, say, hydrogen and<br>
carbon with the fixed edge size within the simple cubic cell.<br>
<br>
Thank you,<br>
<br>
Yang<br>
_______________________________________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
<a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
</blockquote></div><br><br clear="all"><br>-- <br>Hai-Ping Lan <br>Department of Electronics ,<br>Peking University , Bejing, 100871<br><a href="mailto:lanhaiping@gmail.com">lanhaiping@gmail.com</a>, <a href="mailto:hplan@pku.edu.cn">hplan@pku.edu.cn</a>