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Re: [abinit-forum] how to get phonon DOS


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  • From: Marcel Mohr <marcel@physik.tu-berlin.de>
  • To: forum@abinit.org
  • Subject: Re: [abinit-forum] how to get phonon DOS
  • Date: Fri, 11 Jul 2008 11:11:42 +0200 (CEST)

Hi Tom

my file trf2_4.in looks like this and produced phonon DOS output.
Don't remember details, it was some month ago.

-->
!Input file for the ifc code. Analysis of the AlAs DDB

!Flags
ifcflag 1 ! Interatomic force constant flag

!Wavevector grid number 1 (coarse grid, from DDB)
brav 4 ! Bravais Lattice : 1-S.C., 2-F.C., 3-B.C., 4-Hex.)
ngqpt 10 10 4 ! Monkhorst-Pack indices
nqshft 1 ! number of q-points in repeated basic q-cell
q1shft 0.0 0.0 0.0

!Effective charges
asr 1 ! Acoustic Sum Rule. 1 => imposed asymetrically

!Interatomic force constant info
dipdip 1 ! Dipole-dipole interaction treatment
eivec 1

thmflag 1
ng2qpt 20 20 12
iwchan 1
nchan 210
nwchan 2
a2fsmear 0.020 ! Default 0.00002
telphint 1
elphsmear 0.4 ! default 0.02
<---


Cheers Marcel

________________________________________________________________________
Marcel Mohr Institut für Festkörperphysik, TU Berlin
marcel(at)physik.tu-berlin.de Sekr. EW 5-4
TEL: +49-30-314 24442 Hardenbergstr. 36
FAX: +49-30-314 27705 10623 Berlin


On Fri, 11 Jul 2008, tomblister@hotmail.com wrote:

Dear all,
I've already obtained the phonon frequencies through reponse function
calculation, but I don't know how to get phonon DOS data. Can I get the data
directly from the output file or log file?
Thanks a lot in advance, longing for the reply!

sincerely,
tom
2008.7.11.




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