In fact , isolate in x-y direction or continuous with PBC are both ok,it just depends on your decision. But if you want to get a bulk one,just choose continuous with PBC ,then set your k grids large enough. Best wishes.
2014-08-26 22:44 GMT+08:00 joyce79928cc . <[email protected]>: > 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]> >> >> >> >> >> >
