The ABINIT Users Mailing List ( CLOSED )

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

Hello (Buenos dias),

I assume that your system contains only one kind of element
(not binary, nor ternary ...). If the assumption is correct,
your model should have the higher symmetry, i.e. #187.
In fact, your system has a mirror plane perpendicular
to the c-axis, so "D3h" sounds OK.

You might want to consult with the "Bilbao Crystallographic Server":
http://www.cryst.ehu.es/
(This is cited in "~ABINIT/Infos/Miscellaneous/Crystals" )

"Maximal Subgroups" says that #156 is one of the subgroup of #187.
( http://www.cryst.ehu.es/cryst/maxsub.html )

There is a hypertable of the space group:
http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-getgen
Then,  we will find # 156
http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph- 
getgen?list=show&what=gp&gnum=156
and also, #187
http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph- 
getgen?list=show&what=gp&gnum=187

It might be a good idea to confirm the symmetry of your model
by applying the matrices shown in the above pages.

v.3.3.6 is obsolete, as mentioned on the ABINIT front page
(www.abinit.org).
Please switch to v 3.4.6/v.4.0.4(preferred) for production.

Regards,
Masayoshi

On 2003.9.4, at 09:03 Asia/Tokyo, Aldo Humberto Romero wrote:

> Dear Abiniti users
>
> I have been trying to calculate the electronical properties
> of a hexagonal system but I am running into troubles for the
> group generation...
>
> If I use
>
> rprim 0.5 -0.8660254037844386  0.0# Hexagonal
>       0.5  0.8660254037844386  0.0
>        0.0                0.0  1.0
> and as reduced coordinates:
> ..66666666666   .3333333333333   0.085
> 0.000000000    0.000000000000   0.425
> 0.000000000    0.000000000000   0.575
> ..66666666666   .3333333333333   0.925
> ..3333333333333 .66666666666 0.15
> ..66666666666  .3333333333333 0.35
> ..66666666666 .3333333333333  0.65
> ..3333333333333 .66666666666  0.85
>
>
> When I use abinit 3.3.4 it says:
> spgroup= 156  P3 m 1   (=C3v^1)
> if I use abinit 4.0.3 it says:
> spgroup= 187  P-6 m 2   (=D3h^1)
>
> what is the difference between the two version?.. one of them
> should be wrong!
>
> Thanks in advance
>
> -aldo.
>
> ----------------------------------------------------------------------- 
> --
> Dr. Aldo Humberto Romero        
> IPICyT
> Advanced Materials Department
> Av. Venustiano Carranza 2425-A,
> 78270 San Luis Potosi, SLP, Mexico
>
> email:  aldo@ipicyt.edu.mx
> Phone:  (52)-444-8-33-54-11
> Fax:    (52)-444-8-33-54-12
> http://www.ipicyt.edu.mx/