[Pw_forum] help: free energy
eyvaz_isaev at yahoo.com
Thu Aug 24 01:06:13 CEST 2006
Dear Hailin, and Eduardo,
I can send you a version of fqha.f90 (completely
different of fqha.f90 in /pwtools, but I used unit
conversions) to calculate the free energy, C_v and S.
The idea behind is, sure, the same.
Please be a little bit patient because I would like be
sure that it can read (I am sure that it is OK, but
prefer to check) phonon DOS file provided by matdyn.x.
Usually I use phonon DOS calculated by my own
integration (by real tetrahedra method) program.
--- hailin yu <yuhailin_79 at msn.com> wrote:
> Dear Eyvaz:
> Dear Eyvaz, can you give me the codes to
> calculate thermodynamic
> properties? I did't find the post of Stefano
> Dear all:
> I give the phonon density of states of alpha-Sn
> which I attained using
> PWSCF ( and I sure it's correctly) in the attach(
> The frequency unit is
> cm-1). I have used the Equ(3)( Chem. Phys. Lett.
> 417,272-276(2005)) to
> calculate the free energy and I am sure the units is
> right. But, as
> previously mentioned, my results is too large
> compared with previously work.
> So I hope someone can compute the free energy and
> tell what's wrong.
> Thanks a lot!
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