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
