Dear QE users
I want to model adsorption of a large molecule on a relatively large slab. After test convergence on the number of layers for clean surface, I found 14 layers are needed, but for well-known technical reasons (time and memory limitation), I am thinking on how can one take into account the atoms of just some 3 topmost layers of the slab, and the effects of the remaining layers of the slab as an external potential. Is it a meaningful question and what about its feasibility in the context of QE? Thanks in advance. ------------------------------------------- Yavar Taghipour PhD Student Physics Group, AEOI Tehran-Iran Email: ytaghipour at aeoi.org.ir Phone: +98 (0) 21 82064556 ----------------------------------------------------------- -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120419/5679b899/attachment.htm
