Dear: so if I build by electrode like the pic. attached, is that OK? the z direction is in (111) direction
-- 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]> 2014-08-26 21:26 GMT+08:00 toufik esssakhri <[email protected]>: > 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] <[email protected]> > > > >
