The ABINIT Users Mailing List ( CLOSED )

[Marek Veithen <Marek.Veithen@ulg.ac.be>]

MANUEL PEREZ JIGATO wrote:

 

if there any information about the Berry phase method
i would appreciate some pointer to that as well.
 

Dear Manuel,

concerning your question about the berryphase,
this technique is implemented at several levels within ABINIT.
It can be used to perform various physical quantities:

1) The polarization using the King-Smith and Vanderbilt formula
and the derivative of the wavefunctions with respect to their
wavevector as it is explained in the paper of
N. Sai et al. PRB 66, 104108 (2002).
You should have a look at the tests t81 and t82 in the Test_v2 directory
as well as t03, t04 and t05 in the Test_v3 directory.
They illustrate the use of the relevant input variables berryopt, nberry, bdberry and kberry.

2) The localization tensor, see test t77 in the Test_v3 directory.

3) Non-linear optical susceptibilities and Raman tensors
    (under devellopement), see t83 in the Test_v3 directory.

If you need additional informations, I can send you more
explanations about any of the three points mentioned above.

Best regards,

Marek
 

-- 
Marek VEITHEN
Universite de Liege
Institut de Physique, Bat. B5
Allee du 6 aout, 17
B- 4000 Sart Tilman
BELGIUM

Phone : ++(32) (0)4-366.36.12
Fax   : ++(32) (0)4-366.29.90
E-mail: Marek.Veithen@ulg.ac.be