my siesta said that my system is a chain, this is wrong, right? so I can't isolate my system in x & y direction? I should make my system continuously in x & y direction? 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]> 2014-08-27 8:45 GMT+08:00 邵德喜 <[email protected]>: > You can look for in the OUTPUT file the system type to get whether it is > isolated . > Best wishes. > > > 2014-08-26 23:56 GMT+08:00 joyce79928cc . <[email protected]>: > > 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]> >>>>> >>>>> >>>>> >>>>> >>>>> >>>> >>> >> >
