Siesta

regarding Erroneous electrode setup, check out-put error

Asked by nayana devaraj

Hi,
I'm doing transmission calculation
I had given K-points grid
# K-points
%block kgrid_Monkhorst_Pack
3 0 0 0.0
0 3 0 0.0
0 0 20 0.0
%endblock kgrid_Monkhorst_Pack
in transiesta electrode calculation

and I have given
# K-points
%block kgrid_Monkhorst_Pack
3 0 0 0.0
0 3 0 0.0
0 0 1 0.0
%endblock kgrid_Monkhorst_Pack
in Scattering region calculation

but in TBtrans calculation I'm getting error as
tbt: k-grid: Supercell and displacements
tbt: 1 0 0 0.000
tbt: 0 1 0 0.000
tbt: 0 0 1 0.000
Electrode: Left is a Gamma-only calculation, this is not feasible.
Erroneous electrode setup, check out-put
Stopping Program from Node: 0
Electrode: Left is a Gamma-only calculation, this is not feasible.

Why this error coming and How to select K-points

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nayana devaraj
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Revision history for this message
Nick Papior (nickpapior) said : 		#1

1) Please state your siesta version used

2) Please check your output of the electrode to see if you have specified the k-grid correctly.

Revision history for this message
nayana devaraj (devarajnayana) said : 		#2

I am using siesta-4.1 version.
There was some problem with the k-grid which I had given. Now it is working proper.
Thank you so much for your reply.

Revision history for this message
nayana devaraj (devarajnayana) said : 		#4

Hi,

Later I chose kpoint for electrodes as 3 3 100 , 3 3 1 for scattering
region and 3 3 100 for tbtrans calculation. It was working fine.

On Tue, Dec 8, 2020 at 12:31 AM emre bolen <
<email address hidden>> wrote:

> Your question #668904 on Siesta changed:
> https://answers.launchpad.net/siesta/+question/668904
>
> emre bolen posted a new comment:
> Hi. I am doing same calculation and I have same problem.
>
> could you tell me please ? how did you fix this problem ?
>
> --
> You received this question notification because you asked the question.
>

--

*Regards,*
*Nayana Devaraj*

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emre bolen (emrephys2) said : 		#5

Thank you very much for your reply.

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Rajarshi Samajdar (reejusam) said : 		#6
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T.Shanmuka Rao (shanmuk96) said : 		#7

Hi,
I am Shanmuk,
I am also getting same kind of error while doing scattering region calculation

transiesta: k-grid: Number of Green function k-points = 32
transiesta: k-grid: Supercell and displacements
transiesta: k-grid: 20 0 0 0.000
transiesta: k-grid: 0 3 0 0.000
transiesta: k-grid: 0 0 1 0.000
Electrode: Left is a Gamma-only calculation, this is not feasible.
Erroneous electrode setup, check out-put
Stopping Program from Node: 1
Electrode: Left is a Gamma-only calculation, this is not feasible.
Erroneous electrode setup, check out-put
Stopping Program from Node: 2

can anyone help me to solve this issue.

Thankyou