The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

Dear XD,

It depends on what you are interested in  !

If you want to have the effect of a high-temperature electronic gas
on the phonon spectrum, than, as pointed out by Pierre-Matthieu,
ABINIT has the capabilities, and temperature is like pressure.

On the other hand, if you are
interested in the phonon band structure affected by both electron and  
phonon
non-zero temperature, then you need either phonon-phonon interaction,
a feature that is not yet implemented in ABINIT, or you need to build  
a parametrized
model Hamiltonian including anharmonic terms,
of which you could get the parameters from ABINIT.
In both cases it is NOT a simple parameter like the pressure.

Xavier


On 16 Oct 2007, at 11:40, Anglade Pierre-Matthieu wrote:

> Yes it can. For instance have a look at PRL 96 055503 (2006) for an
> example of such calculations.
>
> Best,
>
> PMA
>
> On 10/16/07, xd0533@163.com <xd0533@163.com> wrote:
> > hi, my question is as follows: when we calculate the phonon  
> > dispersion curves for metals, we can input different value of  
> > pressure in abinit, since different pressure means different  
> > dispersion curves,right? i wonder whether the abinit software  
> > packet gets the ability to allow me to input temperature of the  
> > metal when i doing this kind of phonon calculation. i mean, can  
> > temperature be a parameter as the pressure do in the abinit?
> > longing for the reply!
> >                                                                 
> > sincerely
> >                                                                       
> >  xd
>
>
> --
> Pierre-Matthieu Anglade