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Fwd: [abinit-forum] anaddb & rprim

From: matthieu verstraete <Matthieu.Verstraete@ulg.ac.be>
To: forum <forum@abinit.org>
Subject: Fwd: [abinit-forum] anaddb & rprim
Date: Wed, 3 Feb 2010 22:05:02 +0100
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Hooshmand: please do not answer on this subject with another question.
Start a new thread

Bertazzi: anaddb should accept any choice of orientation of the rprim
vectors (though the value of brav can change things), and the
eigenvectors and displacements are output in cartesian coordinates,
for the reference frame in which the rprim coordinates are initially
given.

If you want the eigenvectors in another basis you should be able to
simply rotate the cartesian vectors to that basis...

Ciao

Matthieu

On Thu, Dec 10, 2009 at 4:56 PM, zahra hooshmand <z.hooshmand@gmail.com>
wrote:
> Hi,
> do you know how can I use qptdm and nqptdm for example for a 8 q point
> calculation? then, how can I merge them?
> Please help me!
> Best
> Zahra
>
> On Thu, Dec 10, 2009 at 7:22 PM, <bertazzi@bu.edu> wrote:
>>
>> Dear all,
>>
>> The rprim variable for the Hexagonal lattice has to be 1.0 0.0 0.0 -.5
>> sqrt(3)/2 0.0 0.0 0.0 1.0 in order for the ANADDB code to work properly. I
>> would like to know if it is possible to obtain the phonon eigenvectors for
>> another set of primitive vectors from the eigenvectors computed by ANADDB.
>> Any
>> help is appreciated!
>>
>> Best Regards, Francesco Bertazzi
>
>
>
> --
> Regards
> Zahra Hooshmand
>

--
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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] anaddb & rprim, matthieu verstraete, 02/03/2010