Is your system relaxed? I notice that you have o CG steps Dr S Bailey Department of Physics Lancaster University UK Email: [email protected]<mailto:[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]<mailto:[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]<mailto:[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
