The best option for you may be the quasi-harmonic approximation. You may want to start from here: http://arxiv.org/abs/1112.4977v1 SB
-- Stefano Baroni, Trieste -- swift message written and sent on the go On 18/feb/2012, at 19:58, zafar rasheed <zafartariq2003 at yahoo.com> wrote: > Dear Quantum Espresso Users > > I want to calculate volume at different temperatures. Wolud any body guide me > by using which calculation(vc md , vc relax or any other) and parameters I > can calculate T-V relation. My goal is to calculate coefficient thermal of > linear expansion (Alpha). > > Best regards > > Muhammad Zafar > PhD Scholar > Department of Physics > The Islamia University of Bahawalpur,Pakistan > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120220/98cb1733/attachment.htm
