<div>Dear Axle</div>
<div>At first I wanted to use CP molecular dynamics for my system but after that I found I couden't use it for metalic systems.so I must use born-oppenhiemer molecular dynamics.I think it needs to minmization like CP MD.do you think different?<br>
good luck</div>
<div>Mansoureh<br> </div>
<div><span class="gmail_quote">On 7/15/08, <b class="gmail_sendername">Axel Kohlmeyer</b> <<a href="mailto:akohlmey@cmm.chem.upenn.edu">akohlmey@cmm.chem.upenn.edu</a>> wrote:</span>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">On Tue, 15 Jul 2008, Mansoureh Pashangpour wrote:<br><br>MP> Deal PWscf users<br>MP><br>MP> I want to do minimization for Born-Oppenhiemer molecular dynamics.<br>
MP> which of these way is correct?<br><br>please explain. what is "minimization for BO dynamics"?<br><br><br>both your input fragments don't make much sense as they<br>contain too little information...<br>
<br>cheers,<br> axel.<br><br>MP><br>MP> dt =6.0d0,<br>MP> .<br>MP> .<br>MP> .<br>MP> &electrons<br>MP> emass = 500.d0,<br>MP> emass_cutoff = 2.25d0,<br>MP> orthogonalization = 'ortho',<br>
MP> electron_dynamics = 'damp',<br>MP> /<br>MP> &ions<br>MP> ion_dynamics = 'none',<br>MP> /<br>MP> ---------------------------------<br>MP> dt =20.0d0,<br>MP> .<br>MP> .<br>
MP> .<br>MP> &electrons<br>MP> emass = 500.d0,<br>MP> emass_cutoff = 2.25d0,<br>MP> orthogonalization = 'ortho',<br>MP> electron_dynamics = 'cg',<br>MP> /<br>MP> &ions<br>
MP> ion_dynamics = 'none',<br>MP> /<br>MP> ----------------------------------<br>MP> I look forward to hearing from you.<br>MP> Thanks<br>MP> Mansoureh<br>MP><br><br>--<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<br>=======================================================================<br>
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</blockquote></div><br>