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<p class=MsoNormal><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif";
color:#1F497D'>Hello,<o:p></o:p></span></p>
<p class=MsoNormal><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif";
color:#1F497D'><o:p> </o:p></span></p>
<p class=MsoNormal><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif";
color:#1F497D'>To my opinion, if you did not perform a constant-pressure quench
of your liquid phase, it is necessary to relax the cell parameters of your ¡®frozen
liquid¡¯ and the ionic positions. This is because usually the amorphous does not
have the same density as the liquid. Now as you know, there is no guarantee the
your frozen liquid will actually give you a reasonable model for the amorphous
state, as the time scale for your quench is several orders of magnitude too
short in comparison with a ¡®real quench¡¯.<o:p></o:p></span></p>
<p class=MsoNormal><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif";
color:#1F497D'><o:p> </o:p></span></p>
<p class=MsoNormal><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif";
color:#1F497D'>Good luck<o:p></o:p></span></p>
<p class=MsoNormal><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif";
color:#1F497D'><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=FR-BE style='font-size:10.0pt;font-family:"Tahoma","sans-serif";
color:#1F497D'>JY<o:p></o:p></span></p>
<p class=MsoNormal><span lang=FR-BE style='font-size:10.0pt;font-family:"Tahoma","sans-serif";
color:#1F497D'><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=FR-BE style='font-family:"Calibri","sans-serif";
color:#1F497D'>-----------------------------------------------------------------------------------------------<o:p></o:p></span></p>
<p class=MsoNormal><span lang=FR-BE style='font-family:"Calibri","sans-serif";
color:#1F497D'>Jean-Yves Raty<o:p></o:p></span></p>
<p class=MsoNormal><span lang=FR-BE style='font-family:"Calibri","sans-serif";
color:#1F497D'>FNRS - Universit¨¦ de
Li¨¨ge
Tel +32 4 3663747<o:p></o:p></span></p>
<p class=MsoNormal><span style='font-family:"Calibri","sans-serif";color:#1F497D'>Condensed
Matter Physics B5
Fax +32 4 3662990<o:p></o:p></span></p>
<p class=MsoNormal><span lang=FR-BE style='font-family:"Calibri","sans-serif";
color:#1F497D'>4000
Sart-Tilman Belgium<o:p></o:p></span></p>
<p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>-----------------------------------------------------------------------------------------------<o:p></o:p></span></p>
<p class=MsoNormal><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif";
color:#1F497D'><o:p> </o:p></span></p>
<div style='border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0cm 0cm 0cm'>
<p class=MsoNormal><b><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'>From:</span></b><span
style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'>
pw_forum-admin@pwscf.org [mailto:pw_forum-admin@pwscf.org] <b>On Behalf Of </b>li
niu<br>
<b>Sent:</b> mercredi 25 avril 2007 0:24<br>
<b>To:</b> pwscf<br>
<b>Subject:</b> [Pw_forum] optimize the amorphour structure<o:p></o:p></span></p>
</div>
<p class=MsoNormal><o:p> </o:p></p>
<div>
<p class=MsoNormal>Dear all,<o:p></o:p></p>
</div>
<div>
<p class=MsoNormal><br>
I want to use a given amorphous network that generated by liquid quench <o:p></o:p></p>
</div>
<div>
<p class=MsoNormal>method using Car-Parrinello molecular dynamics to
investigate its <o:p></o:p></p>
</div>
<div>
<p class=MsoNormal>vibrational properties.I know each calculation should be
performed at <o:p></o:p></p>
</div>
<div>
<p class=MsoNormal>the respective optimized lattice constant.<br>
Need I optimize this structure ? If the answer is yes, I use the<span
style='font-family:"Calibri","sans-serif"'> </span>relax, vc-relax or
others?<o:p></o:p></p>
</div>
<div>
<p class=MsoNormal><span style='font-family:"Calibri","sans-serif"'> </span><o:p></o:p></p>
</div>
<div>
<p class=MsoNormal>Thanks!<o:p></o:p></p>
</div>
<div>
<p class=MsoNormal><span style='font-family:"Calibri","sans-serif"'> </span><o:p></o:p></p>
</div>
<div>
<p class=MsoNormal>Niu Liu<o:p></o:p></p>
</div>
<p> <o:p></o:p></p>
<div class=MsoNormal align=center style='text-align:center'>
<hr size=1 width="100%" align=center>
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<p class=MsoNormal><a href="http://cn.mail.yahoo.com" target=blank><span
lang=ZH-CN>ÇÀ×¢ÑÅ»¢Ãâ·ÑÓÊÏä</span>3.5G<span lang=ZH-CN>ÈÝÁ¿£¬</span>20M<span lang=ZH-CN>¸½¼þ£¡</span></a>
<o:p></o:p></p>
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