Dear Wang, the atoms position of electrodes are correct? is compatible between the atoms position of electrode.fdf and the the atoms position of scat.fdf
On Thursday, June 26, 2014 6:14 PM, "[email protected]" <[email protected]> wrote: Dear Dr S Bailey： I have relaxed it before calculating the transmission spectrum. Thank you very much. Sincerely Yours Zhiyong Wang ________________________________ [email protected] >From: Bailey, Steven >Date: 2014-06-26 16:37 >To: [email protected] >Subject: RE: [SIESTA-L] Fwd: Transmission spectrum of perfect zigzag >graphenenanoribbon under 0 bias >Is your system relaxed? I notice that you have o CG steps > >Dr S Bailey >Department of Physics >Lancaster University UK >Email: [email protected] >Tel: +441524592844 > >From:[email protected] [mailto:[email protected]] On Behalf Of >zhiyong wang >Sent: 26 June 2014 03:49 >To: Siesta, Self-Consistent DFT LCAO program, http://www.uam.es/siesta >Subject: Re: [SIESTA-L] Fwd: Transmission spectrum of perfect zigzag >graphenenanoribbon under 0 bias > >Dear Nick Papior Andersen: > Thank you very much for your suggestions, and I have calculated >the transmission spectrum again, but I found that it was abnormal, the >transmission spectrum were different betweet -2 eV and 2eV! It isn't in >accordance with the previous results. Can you give some good suggestions? >Thanks in advance. > >Sincerely Yours >Zhiyong Wang > > >2014-06-19 15:07 GMT+08:00 Nick Papior Andersen <[email protected]>: >I think you may want to change atom number 104 to a carbon to get the >nano-ribbon. As you have it right now it is a nanoribbon with a defect. > >2014-06-19 5:42 GMT+02:00 zhiyong wang <[email protected]>: > >> >> >>Dear siesta Users: >> >> I am calculating the transport properties of zigzag >>graphene nanoribbon, I get the transmission spectrum under zero bias, but it >>isn't symmetric between -2 eV and 2 eV, I don't know where is the wrong >>parameter? Can you help me? Thank you very much! You can find the input file >>and output in the enclosed file. >> >>Sincerely Yours >>zhiyong wang >> > > > >-- >Kind regards Nick >
