here you have a base formed by seven atoms, right?? in this case you should do something like this : %block LatticeVectors # in angestrom 25.00 0.00 0.00 0.00 25.00 0.00 0.00 0.00 your z position taking into account periodic conditions %endblock LatticeVectors
AtomicCoordinatesFormat Ang %block AtomicCoordinatesAndAtomicSpecies #First layer atom1 x1+10 y1+10 0.00 atom2 x2+10 y2+10 0.00 atom3 x3+10 y3+10 0.00 atom4 x4+10 y4+10 0.00 atom5 x5+10 y5+10 0.00 atom6 x6+10 y6+10 0.00 atom7 x7+10 y7+10 0.00 #Second layer atom8 x8+10 y8+10 z1 atom2 x9+10 y9+10 z1 ...... ....... %endblock AtomicCoordinatesAndAtomicSpecies Date: Tue, 26 Aug 2014 21:35:55 +0800 From: [email protected] To: [email protected] Subject: Re: [SIESTA-L] electrode model calculation 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] 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]
