Re: [SIESTA-L] How do you construct initial coordinates?

2011-01-17 Por tôpico Herbert Fruchtl
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 pe

Re: [SIESTA-L] How do you construct initial coordinates?

2011-01-17 Por tôpico Bartek Szyja
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 inp

[SIESTA-L] How do you construct initial coordinates?

2011-01-17 Por tôpico Mike Turchenkov
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