Thank you very much. I can do it now,but it is a little different. The gdis I use can only read *.fdf file. not *.out. thank you very much
On Mon, Mar 29, 2010 at 7:14 PM, cornil david <[email protected]> wrote: > You can construct a surface with GDIS but you need as starting structure > the bulk structure of the metal you want to create the corresponding > surface. > > So as first step you need to create a input file (.fdf) for a bulk (you can > start with gold experimental lattice for example) and with this kind of > block coordinates > > %block LatticeParameters > 4.078300 4.078300 4.078300 90.000000 90.000000 90.000000 > %endblock LatticeParameters > > AtomicCoordinatesFormat Fractional > %block AtomicCoordinatesAndAtomicSpecies > 0.000000000 0.000000000 0.000000000 1 > 0.000000000 0.500000000 0.500000000 1 > 0.500000000 0.000000000 0.500000000 1 > 0.500000000 0.500000000 0.000000000 1 > %endblock AtomicCoordinatesAndAtomicSpecies > > You run your siesta calculation for the bulk and after you open the output > file with GDIS. With the bulk you can use the surface builder tools to > create your surface. > > Hope it's help, > > > > David "Pocket" Cornil > PhD Student - FNRS Research Fellow > > Laboratory for Chemistry of Novel Materials (CMN) > > University of Mons > > 20 Place du Parc > > 7000 Mons > > BELGIUM > > > ------------------------------ > *De :* Fen Hong <[email protected]> > *À :* [email protected] > *Envoyé le :* Lun 29 mars 2010, 11 h 56 min 49 s > *Objet :* Re: Re : [SIESTA-L] the reason i cannot use surface tab in the > gdis > > Dear David , > Thank you for your answer. You mean the Gdis can optimize structure? > But it is still a little diffcult for me to understand it. can you give me > some detail? > It seems the software that I download is little simple than the manual. > Thank you very much > Fen > > > >
