On Mon, 2011-01-17 at 14:21 +0100, 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?
gdis is able to generate an fdf file directly. you might also want to try my plugin for zeobuilder - check the list archive for the links :) Groeten - Regards - Pozdrowienia, Bartek
