Dear Fen, I think your problem comes from the fact that you try to generate a surface "ex nihilo". To construct your 111-surface you need first to run a calculation on the bulk Then, having you optimize bulk output, you can use the building surface tools to create the surface from it. Regards,
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, 10 h 52 min 50 s Objet : [SIESTA-L] the reason i cannot use surface tab in the gdis Dear all, Is there anybody using gdis to construct surface? I tried several times but failed . I use the gdis 0.89 to construct Au(111) surface. the steps is Tools --building-edit-add atom. and then I want to use tools--building-surface ,but it didnot work and showed "your model is not 3D periodic" I think it is because there is no vectors so I try to add vector like mannul"Adding vector or plane spatials is straight forward, and is done by clicking on 2 or 3 atoms", then no reaction. Is there anybody know the reason.? Thank you very much Yours Fen
