thank you for your answer. but I want to know if the pw.x of QE code can do <span style="font-weight: bold; font-style: italic; text-decoration: underline;">variable cell dynamics 'npt' using nose</span> to control temperature. or the cp of QE code can do this .or both of them can do this .
<br><br><div><span class="gmail_quote">2007/9/27, Axel Kohlmeyer <<a href="mailto:akohlmey@cmm.chem.upenn.edu">akohlmey@cmm.chem.upenn.edu</a>>:</span><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
On 9/26/07, Wei Zhou <<a href="mailto:zdw2000@gmail.com">zdw2000@gmail.com</a>> wrote:<br>><br>> hello every body<br>> I have searched the pwscf forum. and found some discuss about metal<br>> and molecular dynamics. but I still feel puzzled . the main question is my
<br>> system is metal ,and I want to do some variable cell dynamics . for QE<br>> codes, it has been said there have been two methods to do this --- PW.X and<br>> CP. so my question is which is better for my aims
<br><br>hello!<br><br>there is no simple answer to this.<br>you have a lot of options (between the codes and within each of them),<br>which one is the best depends a lot on what you want to know, what system<br>exactly you want to treat, what accuracy you need and how well you
<br>can figure out the best way to run each code.<br><br>cheers,<br> axel.<br><br>> is QE3.2 can do this ?<br>> thank you in advance.<br>> --<br>><br>><br>><br>><br>><br>><br>><br>><br>
><br>><br>> ZhouDawei<br>> JiLin Universiyt ,ChangChun ,China<br>> <a href="mailto:zdw2000@gmail.com">zdw2000@gmail.com</a><br>> _______________________________________________<br>> Pw_forum mailing list
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<br>=======================================================================<br>Axel Kohlmeyer <a href="mailto:akohlmey@cmm.chem.upenn.edu">akohlmey@cmm.chem.upenn.edu</a> <a href="http://www.cmm.upenn.edu">http://www.cmm.upenn.edu
</a><br> Center for Molecular Modeling -- University of Pennsylvania<br>Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323<br>tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425
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<br>-- <br>ZhouDawei<br>JiLin Universiyt ,ChangChun ,China<br><a href="mailto:zdw2000@gmail.com">zdw2000@gmail.com</a>