Re: [Phonopy-users] Question with "non-analytical correction"

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

Hi,

I think non-analytical term can be applied to any size of supercell.
The numbers of atoms in your supercells seem not systematic. Are their
shapes similar?

On Wed, Jul 20, 2011 at 4:22 PM, xirainbow <nkx...@gm...> wrote:
> Dear Professor Atsushi Togo:
>        I met a problem with --nac. I hope you can give me some suggestion.
>        I try to get the phonon dispersion of a cubic structure with contains
> 5 atoms (ABO3).
>        I use 40-atoms, 80-atoms, 270-atoms supercell in VASP. Without LO-TO
> splitting, these phonon dispersions are similar.
>        Then I prepared "BORN" file and added "--nac" to include LO-TO
> splitting. For 40 and 80 atoms, the dispersion are continuous
> throughout Brillouin-zone.
>       However, the phonon disperions of 270 atoms are discontinuous at some
> point of Brillouin-zone boundary (seeing attachment).
>       Is there upper limit in the atomic numbers in "non-analytical
> correction" ?
>      Thanks in advance:)
> --
> ____________________________________
> Hui Wang
> School of physics, Fudan University, Shanghai, China
>
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-- 
Atsushi Togo
http://atztogo.users.sourceforge.net/
atz...@gm...