<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman,new york,times,serif;font-size:12pt">Hi,<br><br>The short answer is "No" as DFT deals with T=0K.<br><div>But you can try Molecular Dynamics and supercells to deal with finite temperature. <br><br>> <span style="color: red; font-size: 12pt;"><font color="#000000">Can Q.E do such calcualtions?<br>Can you do such calculations?<br><br>Bests,<br>Eyvaz.<br></font></span></div>-------------------------------------------------------------------<br>Prof. Eyvaz Isaev, <br>Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden <br>Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, <br>isaev@ifm.liu.se, eyvaz_isaev@yahoo.com<div><br></div><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><br><div style="font-family: times new roman,new
york,times,serif; font-size: 12pt;"><font face="Tahoma" size="2"><hr size="1"><b><span style="font-weight: bold;">From:</span></b> Mahdi Mirnezhad <mirnezhad.mm@gmail.com><br><b><span style="font-weight: bold;">To:</span></b> pw_forum <pw_forum@pwscf.org><br><b><span style="font-weight: bold;">Sent:</span></b> Tue, December 7, 2010 7:34:14 PM<br><b><span style="font-weight: bold;">Subject:</span></b> [Pw_forum] hi,effect of temperature<br></font><br>
<meta http-equiv="x-dns-prefetch-control" content="off"><p style="text-align: justify; line-height: normal; margin: 0in 0in 0pt;" class="MsoNormal"><span style="color: red; font-size: 12pt;"><font color="#000000">Dear all,</font></span></p>
<p style="text-align: justify; line-height: normal; margin: 0in 0in 0pt;" class="MsoNormal"><span style="color: red; font-size: 12pt;"><font color="#000000">I used Q.E to calculate the Youngs mudulud of Boron-Nitride nanotube and h-Bn the result are in agrement with previous calculation. At this stage i want to calcualte the effect of temperature on the Young mudulus of Boron-Nitride structres. Can Q.E do such calcualtions?</font></span></p>
<div style="text-align: justify; line-height: normal; margin: 0in 0in 0pt;" class="MsoNormal"><span style="color: red; font-size: 12pt;"><font color="#000000">Tahnks for your reply.</font></span></div>
<div style="text-align: justify; line-height: normal; margin: 0in 0in 0pt;" class="MsoNormal"><span style="color: red; font-size: 12pt;"><font color="#000000">mirnezhad, msc guilan .iran</font></span></div>
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