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

[Xiaohong Zheng]

Hello, Sagar and Ivan,

Since calculations with different k meshes in the lead and scattering 
region go on very well, perhaps the block in the scattering region like

%block kgrid_Monkhorst_Pack
4 0 0   0.0
0 4 0   0.0
0 0 1   0.0
%endblock kgrid_Monkhorst_Pack

is just for the transmission, not for the density matrix.  The k mesh 
for the density matrix will be obtained from the lead calculation 
automatically? If this is the case, then we do not have to give the same 
k point number along x and y directions in the lead and transport file 
for the kgrid block. I do not know. Please Ivan give us the correct answer.

Xiaohong


ambavale sagar wrote:
> 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
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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
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