Hi Zhiyong, In order to reproduce a result you have to make sure that you are using exactly the same parameters as in the previous one, I realized in your input file that you are using a SZP basis set, maybe you should try a DZP basis set, also is known from the literature that a 6-zGNR like yours has a AFM ground state, and you are not considering the spin in your calculation, even very small differences may change the result, thus try use parameter as close as you can of the previous calculation.
2014-06-25 22:49 GMT-04:00 zhiyong wang <[email protected]>: > 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 >> > > -- ******************************************* Francisco Wellery Nunes Silva. ******************************************* Skype >> silvafwn *Ph.D*. *student at,* Universidade Federal do Ceará (UFC), Block 928, Ground Floor, Room -- 02 Caixa Postal 6030 ( Mail-Box 6030 ) C.E.P -- 60.455-900 Fortaleza - Ceará – Brasil *******************************************
