On Sun, Jul 29, 2012 at 5:02 PM, Kondaiah Samudrala <konda.physics at gmail.com > wrote:
> Dear all, > > I am working on base centered orthorhombic structure with space group 64. > I run complete phonon dispersion for this compound, but i want to calculate > thermodynamic quantities such as specific heat, thermal expansion for this > compound. Whether it is possible to calculate these things using QHA for > base centered orthorhombic structure in pwscf??? > Dear Samudrala, if you are able to calculate the PHDOS for this structure, then in QHA approximation you can easily able to calculate all the thermodynamical properties. > > > with regards > S.Appalakondaiah > Research scholar > HCU > Hyd-500046 > India > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Thanks and Regards Bramha Prasad Pandey Ph.D Student Indian School of Mines(ISM) Dhanbad, INDIA. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120730/793adec4/attachment.htm