Dear Kemal, First, thank you very much for your reply.
Yes, the buffer atoms are neglected in the TranSIESTA run as says in the manual. I mean since the buffer atoms are negelected, why the charge of the system in the TranSIESTA run includes that of buffer atoms. The charge of the whole system including the buffer atoms is 1774. And if the buffer atoms are neglected, the charge is 1510. But in TranSIESTA run, it gives 1774 not 1510. Because the during the iteration of TranSIESTA run it gives out the following message: TranSiesta: Qsol,Qtot: 1774.092 1774.000 1.000 I think Qtot is the initial total charge of the system for the TranSIESTA run, and Qsol is the charge of the system during iterations (I think Qsol should exactly equal to Qtot if the screening part is large enough. The charge (or the states) should not change. ). Yours, Guangping 2011-06-13 Guangping Zhang 发件人: Kemal Bagci <vmkba...@gmail.com> 发送时间: 2011-06-13 17:53 主 题: Re: [SIESTA-L] TS.BufferAtomsRight option 收件人: siesta-l@uam.es In fact, the buffer layers are ignored during the transiesta run, but used in the first Siesta run. Remember that the first run is to calculate a DM for the Scat Reg using periodic boundary conditions, so buffer layers do serve the purpose of obtaining a good DM with electrodes considered at the edges. Your numbers are correct. Regards, Kemal
