Re: [Phonopy-users] Phonon dispersion of Al

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

Hi,

> For PHON, frequency's unit is 1/cm in my attachment, what about PHONOPY?

THz for VASP by default.

> And also I want to know the unit of force, is it eV/A?

Arbitrary because it depends on input files (POSCAR, FORCES) and
--factor option.
See,
http://phonopy.sourceforge.net/command-options.html#unit-conversion-factor-factor
http://phonopy.sourceforge.net/input-files.html#forces

> Why there are so many 1.000000000000000 not 0.0?

It should be 0.0. But, as far as my experience, it usually works due
to a kind of periodic boundary condition.

> In the attachment, I attached two files, as you can see.
> band1.pdf is that the second line in FORCES is: 1  0.0017816515864863
> 0.0000000000000000  1.0000000000000000
> band0.pdf is that the second line in FORCES is: 1  0.0017816515864863
> 0.0000000000000000  0.0000000000000000
> In your opinion, is band0.pdf or band1.pdf right?

I don't know.
This line is used to write a displacement. Displacement ans atomic
position in reduced coordinate are different.
See, http://phonopy.sourceforge.net/input-files.html#forces

Togo

-- 
Atsushi Togo
E-mail: atz...@gm...