I have a Fortran program that translates between a few periodic formats I use
(mainly SIESTA input and output, CASTEP input and output and VASP POSCAR). As
Bartek mentioned, gdis can be used to manipulate fdf files. You can also "cut
and paste" a molecule (for example from an xyz file) into a periodic cell (for
example onto a surface).
Cheers,
Herbert
Mike Turchenkov wrote:
Hello, let's share our methods of constructing initial coordinates for
SIESTA.
There is a lot of atomic structure apps under linux, but I didn't find
anything better than use *.car format and then copy/paste its content
into input.fdf with following manual edit. It is not very comfort,
especially there is a lot of trial calculations.
May be there is some apps that produce *.STRUCT_IN file directly? Which
of them support periodic cell and symmetry operations?
Mike.
--
Herbert Fruchtl
Senior Scientific Computing Officer
School of Chemistry, School of Mathematics and Statistics
University of St Andrews
--
The University of St Andrews is a charity registered in Scotland:
No SC013532
