Re: [Phonopy-users] about the output file of partial density of states

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

Hi Tian,

At phonopy-1.7.4-rc2, the format of "partial_dos.dat" was changed.
Previously xyz projected DOS was written into the file, but in the new
configuration, only atomic projection is written. If direction
projection like x-direction is required, a new tag
PROJECTION_DIRECTION can be used.

Please see the change log,
http://phonopy.sourceforge.net/changelog.html#sep-21-2013-version-1-7-4

The reason why I changed the format is that a user requested arbitrary
direction projection.

Togo

On Fri, Oct 18, 2013 at 5:51 AM, Tian Lan <ti...@ca...> wrote:
> Dear All,
>
> I have successfully calculated the DOS and dispersion of rutile TiO2, with a
> 6 atom as a unit cell with VASP and phonopy. Also the partial DOS is
> calculated for Ti and O respectively. My setup is something like
>
> EIGENVECTORS = .TRUE.
> PDOS = 1 2,3 4 5 6
>
> Actually, it works well, after the plot command like
>
> phonopy -p -c POSCAR_unitcell mesh.conf
>
> The partial DOS is ploted, one curve is said for [1,2] and the other is for
> [3,4,5,6], and the curves are correct, i think.
> However, I don't understand the partial_dos.dat file.
>
> I expect it to be a frequency vector plus 2 partical DOS vectors(or 6
> partial DOS vectors), as the manual suggests, however, there are much more
> columns there. There are 1 column for frequency and 18 columns for partial
> DOS. Each one has some difference, but close to a final partial DOS curve. I
> guess phonopy might give a DOS for each atom at 3 directions? It is kind of
> strange, and I am not sure what is going on here, for example, how phonopy
> converts these 18 columns to two as plotted in the end.
>
> Best,
> Tian
>
>
>
>
> 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...