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[Marek Veithen <Marek.Veithen@ulg.ac.be>]

delaire@caltech.edu wrote:

Dear Abinit users,

I have recently started to use Abinit to perform phonon calculations. One central quantity I am interested in the phonon density of states. Based on the scripts provided in the Test directories, I have been able to generate phonon dispersions for different pure metals, and thermodynamical functions; however, the output file from anaddb does not contain the phonon DOS itself. Is there a keyword I can use to save the phonon DOS to file?
Thanks,
Olivier.

Dear Olivier,

the phonon DOS is written to the log file of anaddb.
Unfortunately, the resolution of the output is quite coarse. Anaddb only writes
the DOS for intervals that have 10 times the channel width.
If you want a higher resolution, than you must change one line
in the  routine thm9.f (the number of the line is arround 500).
 

        write(message,'(a25,i5,a16)') ' DOS with channel width=  ',&
    &                                  iwchan,' newly converged'
         call wrtout(6,message,'COLL')
         call wrtout(iout,message,'COLL')
         do ichan=1,nchan2(iwchan),10
          write(message,'(i8,f11.1,f10.5)') ichan,gg(ichan,iwchan)+tol10,&
    &      gdos(ichan,iwchan)+tol10
          call wrtout(6,message,'COLL')
         enddo

If you delete the "10" in the line written in bold, anaddb will write the DOS
for every channel.

Best regards,

Marek

-- 
Marek VEITHEN
Universite de Liege
Institut de Physique, Bat. B5
Allee du 6 aout, 17
B- 4000 Sart Tilman
BELGIUM

Phone : ++(32) (0)4-366.36.12
Fax   : ++(32) (0)4-366.29.90
E-mail: Marek.Veithen@ulg.ac.be