The ABINIT Users Mailing List ( CLOSED )

[Aldo Humberto Romero <ahromero@bethe.fis.puc.cl>]

Dear ab-initit users,

I am having a hard time trying to set up an input file for the
optimization
of a tetragonal crystal structure (141). Just as an example, I have tried
the coordinates which appear in:
http://cst-www.nrl.navy.mil/lattice/struk.xmol/ZrSiO4.pos
and using this set of coorindates, ab init says:
 DATASET    1 : space group C2 (#  5); Bravais mC (1-face-center monocl.)   
which of course does not correspond to the 141 space group. Can somebody
give me an advice on how to properly set up my input?

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/