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

[ambavale sagar]

Dear Xiaohong,
You are correct. There is no constraint that your k-point mesh for transport calculation in scattering file and k-point mesh for density matrix calculation in the same scattering file must be same.
But I could not see the any special parameter for defining different
k-point mesh for density matrix and transport calculation in the same
scattering file. 
 On the other way it is necessary to have k-pt mesh in x-y direction same in leads file and for density matrix calculation in scattering file. So I answered like that..



Hope Ivan will correct me If there is something wrong in my understanding..


Regards
Sagar Ambavale

--- On Thu, 19/3/09, Xiaohong Zheng <exhzheng at gmail.com> wrote:

From: Xiaohong Zheng <exhzheng at gmail.com>
Subject: Re: [Smeagol-discuss] Smeagol-discuss Digest, Vol 15, Issue 9
To: "ambavale sagar" <sagarambavale at yahoo.co.in>
Cc: smeagol-discuss at lists.tchpc.tcd.ie
Date: Thursday, 19 March, 2009, 6:40 PM

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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