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</o:shapelayout></xml><![endif]--></head><body lang=EN-US link=blue vlink=purple><div class=WordSection1><p class=MsoNormal><span style='font-family:"Calibri","sans-serif";color:#1F497D'>1. What do you mean by “fixed lattice parameter” with vc-relax?<o:p></o:p></span></p><p class=MsoNormal><span style='font-family:"Calibri","sans-serif";color:#1F497D'>2. If you use initial lattice parameter, what was the purpose of your vc-relax calculation?<o:p></o:p></span></p><p class=MsoNormal><span style='font-family:"Calibri","sans-serif";color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-family:"Calibri","sans-serif";color:#1F497D'>Chan-Woo<o:p></o:p></span></p><p class=MsoNormal><span style='font-family:"Calibri","sans-serif";color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-family:"Calibri","sans-serif";color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-family:"Calibri","sans-serif";color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-family:"Calibri","sans-serif";color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-family:"Calibri","sans-serif";color:#1F497D'>++++++++++++++++<o:p></o:p></span></p><p class=MsoNormal><span style='font-family:"Calibri","sans-serif";color:#1F497D'>Chan-Woo Lee, Ph.D.<o:p></o:p></span></p><p class=MsoNormal><span style='font-family:"Calibri","sans-serif";color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-family:"Calibri","sans-serif";color:#1F497D'>Department of Chemistry<o:p></o:p></span></p><p class=MsoNormal><span style='font-family:"Calibri","sans-serif";color:#1F497D'>University of Pennsylvania<o:p></o:p></span></p><p class=MsoNormal><span style='font-family:"Calibri","sans-serif";color:#1F497D'>231 South 34th Street<o:p></o:p></span></p><p class=MsoNormal><span style='font-family:"Calibri","sans-serif";color:#1F497D'>Philadelphia, PA 19104-6323<o:p></o:p></span></p><p class=MsoNormal><span style='font-family:"Calibri","sans-serif";color:#1F497D'>Phone: 1-215-898-3564 (Office)<o:p></o:p></span></p><p class=MsoNormal><span style='font-family:"Calibri","sans-serif";color:#1F497D'>Email: leechanw@sas.upenn.edu / cwandtj@gmail.com<o:p></o:p></span></p><p class=MsoNormal><span style='font-family:"Calibri","sans-serif";color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><a name="_MailEndCompose"><span style='font-family:"Calibri","sans-serif";color:#1F497D'><o:p> </o:p></span></a></p><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-bounces@pwscf.org [mailto:pw_forum-bounces@pwscf.org] <b>On Behalf Of </b>zafar rasheed<br><b>Sent:</b> Thursday, June 06, 2013 5:44 AM<br><b>To:</b> pw_forum@pwscf.org<br><b>Subject:</b> [Pw_forum] vc-relax<o:p></o:p></span></p><p class=MsoNormal><o:p> </o:p></p><table class=MsoNormalTable border=0 cellspacing=0 cellpadding=0><tr><td valign=top style='padding:0in 0in 0in 0in'><p class=MsoNormal>Dear All<br><br>I perform 'vc-relax ' calculation of 8 atoms zinc blende structure at fixed lattice parameter.<br>after calculation I get new positions and cell volume.<br><br>My question is that which lattice parameter should I use for the next calculations.<br><br>Actual given in input of vc-relax or derive from the relaxed structure (from last volume)<br><br>Muhammad Zafar<br>PhD Scholar<br>Department of Physics<br>The Islamia University of Bahawalpur,Pakistan<o:p></o:p></p></td></tr></table><p class=MsoNormal><span style='font-size:10.0pt;font-family:"Calibri","sans-serif"'><o:p> </o:p></span></p></div></body></html>