Dear Kemal, In addition, I think the Qtot and Qsol in TranSIESTA give wrong numbers if you use TS.BufferAtomsRight (or TS.BufferAtomsLeft) option. In this case, Qtot and Qsol include that of buffer atoms. In TranSIESTA, the buffer atoms are neglected. This can also been seen from the dimension of the TranSIESTA.
nou,NGL,NGR: 1532 324 324 I think nou indicates the dimension of the whole system (include two electrodes) and NGL and NGR indicate the dimension of the two electrodes. And nou does not include the buffer atoms. Best Guangping 2011-06-16 Guangping Zhang 发件人: "Guangping Zhang" <[email protected]> 发送时间: 2011-06-14 09:00 主 题: Re: Re: Re: [SIESTA-L] TS.BufferAtomsRight option 收件人: "siesta-l" <[email protected]> Dear Kemal, The buffer region consists of two layers of atom whoever the electrode unitcell consists of 3 layers. The charge of the electrodes + the scattering region with buffer aotms have that electons. I think the charge in the TranSIESTA run should not contain that of the buffer atoms. Can you please give some advice? Best Guangping 2011-06-14 Guangping Zhang 发件人: Kemal Bagci <[email protected]> 发送时间: 2011-06-13 22:52 主 题: Re: Re: [SIESTA-L] TS.BufferAtomsRight option 收件人: [email protected] Ah, my bad. I mixed the numbers. However, let me ask you: Your buffer region is how large? Is it exactly as large as the electrodes? is it possible that the electrodes + the scattering region (w/o the buffer atoms) add up to that many electrons? Cheers, Kemal
