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- From: matthieu verstraete <Matthieu.Verstraete@ulg.ac.be>
- To: forum <forum@abinit.org>
- Subject: Fwd: [abinit-forum] chkph3 : WARNING
- Date: Wed, 3 Feb 2010 22:09:35 +0100
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When changing your system, you need to make sure that
1) all the atoms are being included (rfatpol) and that
2) the qpoints you choose are complete for the symmetry and grid you
want: do a normal calculation with ngkpt = your qpoint grid, shiftk =
0 0 0 and kptopt 1 and use the resulting kpoints as qpoints. This will
change significantly with system symmetry.
abinit is probably complaining about 1), and anaddb will stop if 2) is
not fullfilled.
Matthieu
2010/1/15 <lanqingxu@fjnu.edu.cn>:
> Dear abinit users,
> I'm following the tutor of response functions RF1 to calculate phonons at
> Gamma point and successfully finished it. But when I changed the material
> from AlAs to GeS and modified corresponding structural related items, I got
> the following warnings,
>
> chkph3 : WARNING -
> The dynamical matrix was incomplete : phonon frequencies may be wrong ...
>
> Could that be a serious warning or not? Shall I trust the calaulations and
> outputs or not?
> I used GeS B16 structure, it has 8 atoms in the primitive cell( the
> primitive cell is also the same as conventional cell). And I use rprim
> 1 0 0
> 0 1 0
> 0 0 1
> because it is orthorhombic. I just cpoied the input file from the tutor and
> changed the structural items. I'd also done it for the elastic constant
> calculation using DFPT method. The same warning message appeared.
> Any response will be appreciated.
>
> Thank you very much!
>
> Bests,
>
> shelleny
>
>
--
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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] chkph3 : WARNING, matthieu verstraete, 02/03/2010
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