Dear Marty,
Thanks a lot.
This archive is so early that I did not find it.
It is useful.
Best
Guangping
2011-05-10
Guangping Zhang
发件人: Marty Blaber
发送时间: 2011-05-10 00:52
主 题: Re: Re: Re: [SIESTA-L] Possible reasion for the negative PDOS in TranSIESTA
收件人: siesta-l@uam.es
Dear All
Dear All,
I believe this is a basis problem. See below from the archive.
Marty
http://www.mail-archive.com/siesta-l@listserv.uam.es/msg02951.html
On 14/11/2004, at 6:42 AM, Javier Junquera wrote:
Dear Rainer:
When you are working with a non-orthogonal basis set,
as is the case in Sies
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: "G
