The ABINIT Users Mailing List ( CLOSED )

[mmikami@rc.m-kagaku.co.jp]

Hello,

From the "Features" note (B.4):
"Symmetry characters of the phonons at Gamma are computed."
If  you could consult with Space group references/books at hand
(and/or visit "Bilbao Crystallographic Server" -> "IR and Raman Modes"
 http://www.cryst.ehu.es/rep/sam.html ), you could check such
properties (by hand). The visualization of eigen-vectors would also 
help.

The automatic detection seems on the wish list/under development.
(You may subscribe/unsubscribe the developer ML.)

Regards,
Masayoshi

On 2003.10.16, at 11:02 Asia/Tokyo, xhongjun wrote:

> Dear all:
>   I want to know the irreducible representation for Gamma phonons.
> Can abinit do that?Furthermore,can abinit identify which modes
> are raman active or IR active?
> Any suggestions are welcome.
> Regards,
> xianghjun
> --
> ===================================================
>    HongJun Xiang
>    Ph.D. Candidate
>    Open Laboratory of Bond Selective Chemistry,
>    University of Science and Technology of China,
>    Hefei, Anhui, 230026,
>    People's Republic of China
>    Tel.: 86-551-3603748,3603418
>    Fax.: 86-551-3602969
> ===================================================