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.

Responder a