thank you for typing me this. but I don't know what's x1+10 to x9+10 and z1 mean...
-- 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 21:58 GMT+08:00 toufik esssakhri <[email protected]>: > 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] <[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]> > > > > >
