The ABINIT Users Mailing List ( CLOSED )

[matthieu verstraete <Matthieu.Verstraete@ulg.ac.be>]

Dear Sangeev,

1) you are using a very old version of anaddb (5.7.3) - you would be
better off with a more recent one (6.0.1 in particular)

2) anaddb stops because it has not found all the perturbations it
needs. Please refer to the tutorial notes: all of the perturbations
must be done explicitly, whereas you give
rfatpol3  1  2
rfdir3    1  0  0

For q=gamma abinit recognizes that 2 perturbations are related by
symmetry and does only one.

With a recent version (6.0.1) you can avoid having to specify all the
pert. by hand: set prepgkk 1 prtgkk 1 rfatpol 1 2 rfdir 1 1 1
and all the perturbations will be calculated for the qpoints you choose.

Again, please read the latest version of the tutorials and use the
latest anaddb to get these features.

If you can't for some reason, you will have to double the number of
datasets for each qpt, and then

rfatpol3  1  1
rfdir3    1  0  0

rfatpol4  2  2
rfdir4    1  0  0

rfatpol5  1  1
rfdir5    0  1  0

rfatpol6  2  2
rfdir6      0  1  0

rfatpol7  1  1
rfdir7    0  0  1

rfatpol8  2  2
rfdir8      0  0  1

and so on. Of course you need to include all the 1WF (or GKK for the
latest version) files for mrggkk etc...

good luck

Matthieu


On Tue, Feb 16, 2010 at 1:17 PM, Sanjeev Kumar Gupta
<skgupta.physics@gmail.com> wrote:
> Dear  Sir,
>
> Good evening.
>
> I want to calculate electron-phonon interaction. When I run ANADDB for
> telphon_5.in, it stops and give error. Herewith, I am enclosing my
> files.
>
> Any suggestions are welcome.
>
>
> Kind Regards
> Sanjeev GUPTA
> --
> S. K. Gupta
> PhD Student,
> Dept. of Physics, Bhavnagar University.
> Bhavnagar, 364 022., Gujarat, India.
>



-- 
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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