[Pw_forum] Running QHA calculations for orthorhombic structure

[bramha pandey]

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
>
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>


-- 
Thanks and Regards
Bramha Prasad Pandey
Ph.D Student Indian School of Mines(ISM)
Dhanbad, INDIA.
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