[Pw_forum] Phonon DOS

[Eyvaz Isaev]

Hi,

You are quite right about calculatioins of the total
phonon DOS using dos.f (or dos.f90 depending on PWSCF
version). Yes, it is able calculate only the total
PDOS, but not porjected DOS. Nevertheless, it is very
easy to calculate PHDOS. 
Sure you shoud compile it typing "make dos" (if you do
not like compile other programs in the /tools
directory). Then you can copy it or make a link to the
current directory where your frequency file is placed.
So, just type "dos.x" and answer questions which are
clear.
But I suppose it is much better to calculate PHDOS
using the v.1.2. In this version integration over the
BZ is done using the tetrahedra method instead of 
gaussian smearing in dos.f (dos.f90).
An example file is attached.
  
I also guess that it is a good idea to have a look
matdyn.f90 file.

Regards,
Eyvaz Isaev
Theoretical Physics Department
Moscow Steel and Alloys Institute

--- Subhradip Ghosh <subhra at physics.rutgers.edu>
wrote:
> Hi,
> 
> I would like to know how to calculate the
> vibrational densities of
> states(total as well as component-projected) using
> PWSCF 1.0.1. It seems
> to me that there is a code(dos.f) that does it for
> electronic case but
> it's not clear how to deal with the phonon case.
> 
> Thanks in advance,
> 
> Subhradip
> 
>
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