The ABINIT Users Mailing List ( CLOSED )

["Dun Tom" <hydeng2007@gmail.com>]

Dear Matthieu,

 

Thank you very much for your kind response!

After carefully reading your advice, maybe I could continue to my work. However I'm not sure whether I could really get the phonon dos, since it's so complicated!

 

Have a good day!

 

Rainman

 

2007/7/2, Matthieu Verstraete <mjv500@york.ac.uk>:

right:

for the normal phonon DOS (not partial), there are 2 possibilities.

1) If you are doing an electron-phonon coupling calculation, it comes for
free. (that's called product placement :)

2) If not, you can do an automatic refinement of the DOS on the
interpolated qgrid2, using:

dostol http://www.abinit.org/Infos_v5.3/users/anaddb_help.html#dostol
ng2qpt
ngrids
nwchan
thmflag is the main flag - check its dependencies.


If you want a partial DOS (with e.g. longitudinal character) you'll have
to work a bit, and either do some scripting or some coding in abinit. The
phonon eigenmodes are calculated with eivec=1, on the 1qpt grid, and
written to log/output. From those, you can do a scalar product with the
qvector and determine the long/transverse percentage, then weight those
into a normal gaussian sum over phonon states to calculate the PDOS.

I know, that's not what you wanted to hear, but there it is...

Matthieu

--
================================================================
Dr. Matthieu Verstraete                 mailto:mjv500@york.ac.uk
Dept. of Physics, University of York,     tel: +44 1904 43 22 08
Heslington, YO10 5DD York, United Kingdom fax: +44 1904 43 22 14