This is a way to specify the "last atom of the electrode" electrode-position <> means that the first atom of the electrode starts at <>
electrode-position end <> means that the last atom of the electrode is placed at <> A negative number will count from the *end* of the full geometry, so -1 is the last atom, -2 is the 2nd last atom etc. Hope this helps. Den tors. 17. aug. 2023 kl. 22.00 skrev 肖威 <xiaowei951...@163.com>: > Dear Nick Papior, > > Thank you very much for your reply. > > I realized that I didn't find the answers to some questions because I > didn't check the latest 4.1.5 manual and the (.out) file that was output by > calculation. However, after checking the latest 4.1.5 manual and the (.out) > file, I still have the following question that I don't understand. I don't > know if this is because my approach to finding answers is still flawed, and > I hope you can enlighten me. Many thanks. > > Question: In the following example, I can't understand what the (-1) in > (electrode-position > end -1) stands for. > > (Some modifications were made according to article "N. Papior et al. > Manipulating the voltage drop in graphene nanojunctions using a gate > potential. Physical Chemistry Chemical Physics, 2016, 18(2):1025-1031. > [DOI: 10.1039/c5cp04613k]") > %block TS.Elecs > Left > Right > %endblock > %block TS.Elec.Left > HS ../../lead.TSHS > semi-inf-direction -a3 > chemical-potential Left > electrode-position 1 > used-atoms 10 > %endblock > %block TS.Elec.Right > HS ../../lead.TSHS > semi-inf-direction +a3 > chemical-potential Right > electrode-position end -1 > used-atoms 10 > %endblock > > Thank you very much! > > Wei > > 肖威 > xiaowei951...@163.com > > <https://urldefense.com/v3/__https://dashi.163.com/projects/signature-manager/detail/index.html?ftlId=1&name=**E&uid=xiaowei951020*40163.com&iconUrl=https*3A*2F*2Fmail-online.nosdn.127.net*2Fqiyelogo*2FdefaultAvatar.png&items=*5B*22xiaowei951020*40163.com*22*5D__;6IKW5aiBJSUlJSUlJSUlJSU!!D9dNQwwGXtA!SxLyWC01B6AeL3kmEC1A3xVpoGpwQIBsrLylYVlBspzJ2WlwjZz5xESZAgs-tQrAXnImxenCfz2mACQ6rJTSaA$> > ---- Replied Message ---- > From Nick Papior<nickpap...@gmail.com> <nickpap...@gmail.com> > Date 8/16/2023 04:00 > To <siesta-l@uam.es> <siesta-l@uam.es> > Subject Re: [SIESTA-L] Question about (TS.Voltage, %block TS.Elecs) in > TRANSIESTA > Hi Wei, > > Have you read the manual? > > If not, I would highly recommend you to read that, and if there are still > some clarifications needed, then please let us know: > 1. What was not clear enough in the manual > 2. A possible suggestion to improve it > > Thanks! > > > > -- > Kind regards Nick > Den lør. 12. aug. 2023 kl. 22.00 skrev 肖威 <xiaowei951...@163.com>: > >> Dear SIESTA developers and users, >> >> I have the following two questions about TRANSIESTA and I'm really >> looking forward to getting some help. >> >> 1. In the two-electrode calculation (N = 2 electrode calculations), when >> I set (TS.Voltage = 0.4 eV), does the potential of the left electrode drop >> by -0.2 eV and that of the right electrode rise by 0.2 eV ? >> >> 2. In the following example, what do (-a3), (1), (+a3) and (-1) stand for >> respectively ? >> >> (Some modifications were made according to article "N. Papior et al. >> Manipulating the voltage drop in graphene nanojunctions using a gate >> potential. Physical Chemistry Chemical Physics, 2016, 18(2):1025-1031. >> [DOI: 10.1039/c5cp04613k]") >> %block TS.Elecs >> Left >> Right >> %endblock >> %block TS.Elec.Left >> HS ../../lead.TSHS >> semi-inf-direction -a3 >> chemical-potential Left >> electrode-position 1 >> used-atoms 90 >> %endblock >> %block TS.Elec.Right >> HS ../../lead.TSHS >> semi-inf-direction +a3 >> chemical-potential Right >> electrode-position end -1 >> used-atoms 90 >> %endblock >> >> Thank you very much! >> Wei >> >> >> 肖威 >> xiaowei951...@163.com >> >> <https://urldefense.com/v3/__https://dashi.163.com/projects/signature-manager/detail/index.html?ftlId=1&name=**E&uid=xiaowei951020*40163.com&iconUrl=https*3A*2F*2Fmail-online.nosdn.127.net*2Fqiyelogo*2FdefaultAvatar.png&items=*5B*22xiaowei951020*40163.com*22*5D__;6IKW5aiBJSUlJSUlJSUlJSU!!D9dNQwwGXtA!T8lXkEKRbPNtHcW8RQCWxXniZwwkFjuIrcRObLtywnJm4czoJMQq42WkKKbOYqm4zUAV54OgfQ3nEgbJ-lYSNQ$> >> >> -- >> SIESTA is supported by the Spanish Research Agency (AEI) and by the >> European H2020 MaX Centre of Excellence >> (https://urldefense.com/v3/__http://www.max-centre.eu/__;!!D9dNQwwGXtA!WQcnfsSwspAAUpjUmnouZEWO1eR13JyMsrPJZAqCQmtx2P5jkrSPo_NUmHQFzRAhcDDgf5TLNS2ZXAVUlQ$ >> >> <https://urldefense.com/v3/__http://www.max-centre.eu/__;!!D9dNQwwGXtA!WukSOFdB8A5RMsaz_TtzTa4G0SNJIe_7hHBefefaG67mDVhFqVz46xSJJr8PE26-miUgOQ4cKFMkt9doog$> >> ) >> > > -- > SIESTA is supported by the Spanish Research Agency (AEI) and by the > European H2020 MaX Centre of Excellence > (https://urldefense.com/v3/__http://www.max-centre.eu/__;!!D9dNQwwGXtA!WQcnfsSwspAAUpjUmnouZEWO1eR13JyMsrPJZAqCQmtx2P5jkrSPo_NUmHQFzRAhcDDgf5TLNS2ZXAVUlQ$ > ) > -- Kind regards Nick
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
