Dear: I want to do a transiesta calculation. I know I should use transiesta to calculate electrode with SolutionMethod=Diagon first. since my electrode model is a (111) direction Al, I have 3 layer(ABC sequence) and 9 atoms for a plane. should I set my electrode isolate in x-y direction or continuous with PBC?( is transiesta have PBC in x-y direction?) but if I choose isolate electrode , the side of the electrode will become surface right?
the files attached are isolate electrode and continuous electrode. thank you! -- Best Regards 邱芳瑜 Chiu Fang Yu 國立成功大學 材料科學與工程學系碩一 MOBILE：0930287221(中華) GMAIL：[email protected] <[email protected]>
Al_continuous.fdf
Description: application/vnd.fdf
Al_isolate.fdf
Description: application/vnd.fdf
