The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

Dear Aldo Humberto,

to complement the other suggestions, please note that
in v4.0, the possibility to enter directly fractions (like 1/3 or 2/3)
and square roots (like sqrt(0.75) ) in the input file was added
(please, see 
http://www.abinit.org/ABINIT/Infos_v4.0/Release_notes/release_notes_v4.0.htm
 modification D3). The tolerances on the input values might have been
changed at this occasion (although I did not check this).

Note, that if you want people to examine your input file carefully,
and to reproduce your difficulties, you should send the whole input
file (e.g., we do not have the atomic types !).

Best regards,
Xavier

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/