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- From: matthieu verstraete <Matthieu.Verstraete@ulg.ac.be>
- To: forum <forum@abinit.org>
- Subject: Fwd: [abinit-forum] DOS in an narrow energy window
- Date: Wed, 3 Feb 2010 22:04:18 +0100
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Hello Ivan,
abinit will always output the DOS over the whole range of
eigenenergies (see values of prtdos for different schemes). You can
set the spacing in DOS points with
http://www.abinit.org/documentation/helpfiles/for-v5.8/input_variables/vargs.html#dosdeltae
. Be careful: setting dosdeltae too small and having a large energy
range will make things very slow for output and produce large files.
What you are suggesting would be a good idea, but it's rare that you
know in advance which energy range to look in.
You should consider using the tetrahedron method (prtdos 2) - it
usually gets a fairly smooth DOS with not too many k-points, and you
could even interpolate between the tetrahedron points.
In many cases your DOS resolution will be more limited by the kpt
density than by the energy grid. Consider doing a non SCF calculation
with tons of k-points. And finally I wouldn't trust DFT for energy
details smaller than 0.01 eV certainly (probably 10 or 100 times
that).
Cheers
Matthieu
On Wed, Dec 9, 2009 at 8:16 PM, Naumov, Ivan <ivan.naumov@hp.com> wrote:
> Dear ABINIT users,
>
> I want to calculate DOS in a particular narrow energy window .
> Is there any option to specify such a window in ABINIT?
>
> Thanks, Ivan Naumov
>
> Ivan Naumov
> Hewlett-Packard
> Information and Quantum
> Systems Laboratory
>
>
>
--
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Prof. Matthieu Verstraete
Universite de Liège
Institut de Physique, Bat. B5, 3/7
Allée du 6 aout, 17
B- 4000 Sart Tilman, Liège
Belgium
Associate member European Theoretical Spectroscopy Facility (ETSF
http://www.etsf.eu)
Phone : +32 4 366 90 17
Fax : +32 4 366 36 29
Mail : matthieu.verstraete@ulg.ac.be
matthieu.jean.verstraete@gmail.com
--
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Prof. Matthieu Verstraete
Universite de Liège
Institut de Physique, Bat. B5, 3/7
Allée du 6 aout, 17
B- 4000 Sart Tilman, Liège
Belgium
Associate member European Theoretical Spectroscopy Facility (ETSF
http://www.etsf.eu)
Phone : +32 4 366 90 17
Fax : +32 4 366 36 29
Mail : matthieu.verstraete@ulg.ac.be
matthieu.jean.verstraete@gmail.com
- Fwd: [abinit-forum] DOS in an narrow energy window, matthieu verstraete, 02/03/2010
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