so if I choose isolate one, when I calculate my electrode using TranSiesta, it is also isolate in x and y direction? should I fixed some atoms? will the side atoms in x and y direction act as surface? thanks
-- 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 23:35 GMT+08:00 邵德喜 <[email protected]>: > 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]> >>> >>> >>> >>> >>> >> >
