Dear YunPeng, In addition to last reply, the smearing is only use in the DFT-NEGF self-consistent process. In the TBtrans run where the PDOS is actually done, the smearing also a Fermi-Dirac function but with a rigid step function (0 K).
Best Guangping 2011-05-09 Guangping Zhang 发件人: "Guangping Zhang" <[email protected]> 发送时间: 2011-05-09 15:14 主 题: Re: Re: [SIESTA-L] Possible reasion for the negative PDOS in TranSIESTA 收件人: "siesta-l" <[email protected]> Dear Yunpeng, I use Fermi-Dirac function to do the smearing and the smearing is about 25 meV (~300 K). Does this lead to it? Thanks. Guangping 2011-05-09 Guangping Zhang 发件人: Yunpeng Wang <[email protected]> 发送时间: 2011-05-09 15:09 主 题: Re: [SIESTA-L] Possible reasion for the negative PDOS in TranSIESTA 收件人: [email protected] what smearing scheme are you using? On Mon, May 9, 2011 at 2:51 PM, Guangping Zhang <[email protected]> wrote: Dear TranSIESTA users, I have found a negative value in my PDOS in the TranSIESTA run. Please refer to the attached figure or the output file. The value of the negative PDOS is one order of magnitude. I want to know what is the reasion for this. Anyone who use this functionality ever enconters this? Please give some comments or some advice. I will be always appreciate. Best Guangping 2011-05-09 -- Yunpeng Peter Wang
