Re: [Phonopy-users] about thermal expansion calculation

[Atsushi T. <atz...@gm...>]

Hi,

The quantities have to be normalized to the cell having the same
number of atoms.

Togo

On Sat, Mar 23, 2013 at 3:53 AM, Tian Lan <ti...@ca...> wrote:
> Dear all,
>
> I just started to use phonopy with VASP to calculate the thermal expansion.
>
> I think I will use the following commands and files to extract the thermal
> expansion.
> phonopy-qha e-v.dat thermal_properties-{1..10}.yaml
>
> thermal_properties.yaml contains the phonon free energy, while e-v.dat
> contains the electronic part. It is quite clear though, but my question is,
> I will use, say a 2 by 2 by 2 supercell to calculate phonons, then should
> e-v.dat come from the calculation with the same supercell or it could be a
> primitive cell instead? I mean is the phonon free energy in
> thermal_properties normalized to some form? I have not tried it yet and
> unclear at this step,  I want to make sure that E and F from the above two
> calculations associated with the same.
>
> Thank you for your help !
>
> Best,
> Tian
>
> --
> Lan, Tian
> Ph.D. Candidate, Department of Applied Physics and Materials Science
> California Institute of Technology,
> Caltech M/C 138-78, Pasadena, CA, 91125
>
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-- 
Atsushi Togo
http://atztogo.github.com/
atz...@gm...