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
