Hi, The short answer is "No" as DFT deals with T=0K.
But you can try Molecular Dynamics and supercells to deal with finite temperature. > Can Q.E do such calcualtions? Can you do such calculations? Bests, Eyvaz. ------------------------------------------------------------------- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com ________________________________ From: Mahdi Mirnezhad <[email protected]> To: pw_forum <pw_forum at pwscf.org> Sent: Tue, December 7, 2010 7:34:14 PM Subject: [Pw_forum] hi,effect of temperature Dear all, 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? Tahnks for your reply. mirnezhad, msc guilan .iran -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101207/2e02ef9c/attachment.htm
