Dear: You mean my model is OK? and I set my kpoints 4 4 50 to make electrode bulk like?
-- 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 21:37 GMT+08:00 邵德喜 <[email protected]>: > I see.All right ,PBC together with k points grid make the the electrode > bulk like. > > > 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]> >> >> >> >> >
