dear, PBC = Periodic Bondairy Condition
in my knowledge, the electrode should be periodic only in the z-direction (z here is the direction of transport) Date: Tue, 26 Aug 2014 21:18:58 +0800 From: [email protected] To: [email protected] Subject: Re: [SIESTA-L] electrode model calculation What is so called "PBC" here? 2014-08-26 11:55 GMT+08:00 joyce79928cc . <[email protected]>: 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]
