[Pw_forum] xml format for dynamical matrix

[Lorenzo Paulatto]

On 14/06/2015 08:36, Umesh Roy wrote:
> Dear All,
>            I want to calculate phonon  for q grid nq1=8, nq2=8, nq3=8
> for Gold. As I run the program for phonon , the dynamical matrices are
> written in the xml format. So could not able to get the interatomic
> force constant(IFC) from there.  Why are dynamical matrices written in
> the xml format? How to get IFC from there? Please help.

If I remember correctly, they are written in xml format if you use spin
orbit. But q2r can read them, it does not prevent you to generate the
force constants.

As always when asking for help you should provide all the information
you dispose, in order to get a meaningful answer. In particular:
1. what you did (i.e. input files, command lines)
2. what you got (i.e. output files, matdyn files)
3. what you expected to get
4. why you think 3 and 4 are different

kind regards



-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
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