[Smeagol-discuss] Smeagol-discuss Digest, Vol 15, Issue 9

[Xiaohong Zheng]

Hello, Sagar,

I have a different idea about setting up the k points for the lead and 
transport calculations. Several days ago, I tried to set different k 
points for the lead and transport along x and y directions, the 
calculations went on very well. Then how to understand this if it is a 
requirement for the numbers of k points along x and y directions to be 
the same in both lead and transport calculations?

 From the discussions of ATK manual, the transport calculation will use 
the same k mesh as the lead for the density matrix, but a different k 
mesh for transmission can be specified. Can we or how can we set a 
different k mesh for the transmission calculations in Smeagol? Shall the 
k mesh for both the density matrix and the transmission be exactly the same?

Best,
Xiaohong


ambavale sagar wrote:
> Dear Serhan,
> Yes, number of k-points in z-direction must be 1. While no. of k pts 
> in x and y direction may have any values though they should be same in 
> both lead and transport calculations.
>
> if you may have k-points for leads
> 4 0 0
> 0 4 0
> 0 0 100
>
> then transport file must have
> 4 0 0
> 0 4 0
> 0 0 1
>
>
> Regards
> Sagar Ambavale
>
>
>
>     Message: 1
>     Date: Wed, 18 Mar 2009 06:15:24 +0200
>     From: Serhan Yamacli <syamacli at gmail.com
>     </mc/compose?to=syamacli at gmail.com>>
>     Subject: [Smeagol-discuss] End of file reached
>     To: smeagol-discuss at lists.tchpc.tcd.ie
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>
>     Hi asa,
>
>     Thank you very much for the answer. Must I use the k points as
>
>     1 0 0
>     0 1 0
>     0 0 1
>
>     always during transport calculation? But I can take such as
>
>     1 0 0
>     0 1 0
>     0 0 100
>
>     during leads calculation? Thanks again.
>
>     Cheers
>     Serhan
>
>     2009/3/18 asa aravindh <mails2asa at gmail.com
>     </mc/compose?to=mails2asa at gmail.com>>
>
>
>
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