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Messages - Jahanzaib

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General Questions and Answers / Re: Optimization issue
« on: September 29, 2022, 15:04 »
Thank you so much for guiding me. I really appreciate it.

I started with n*m=2*2 then optimized it. After optimization,  I repeat it in the "C direction" to convert it into "device from bulk". I adsorbed the Pd on its surface - to optimized it again to figure out the effect of Pd on stanene nanoribbons in the central regions.

It started with default setting, but it never converged.  However, used 1×1×100 k-point in A,B and C direction respectively but I might change the k point I guess it will effect the simulation too.

Thank you

I am doing device calculation and the left and right electron temperature is 300K by default, so this temperature gives poor convergences so I can't find out the role of electron temperature in device calculation. Can anyone guide me a bit?

General Questions and Answers / Re: Optimization issue
« on: September 22, 2022, 01:23 »
Can any one guide me, what's the issue in the input file?

General Questions and Answers / Optimization issue
« on: September 21, 2022, 00:47 »
I have been facing alot of problem while optimizing the device calculations. It takes even a week but it didn't converged. Here in, I attached the input file. May be there is an issue in the input file. Can some suggest me ?
I have attached the pdf file for my input. Can someone look into it and suggested me what's wrong in it due to which I am unable to get result for optimized geometry and Device optimized geometry.

Thank you so much for your response.
I tried alot to figure out why there is peak at fermi level, but I couldn't find the suitable analysis to understand this.
As mentioned in the above messages, my system is 1-D stanene nanoribbons and Pd is adsorbed on the central region but I found "with and without Pd" there is peak at fermi level. What analysis should I do to figure out this peak?
Secondly, how to find out that this lenght of central region would be for analysis, or I should randomly changed the central region lenght and then figure it out.

Thank you

Thank you very much. Now, It's clear for me.
I have attached the PDOS vs Transmission spectrum for Pd adsorbed on 1-D stanene nanoribbon for device calculations.

Thank you for your guidance
As mentioned earlier, for 1×1 k point in transmission spectrum there is broad peak at fermi level. What is the signifance of this peak.For 1-D, transmission spectrum are independent of k point in the tranverse direction then why there is broad peak at fermi level.
 In manual, it is mentioned that for a perfect 1D system, the transmission exhibits a sequence of steps with integer transmission. I couldn't understand this.
For 2-D, transmission spectrum dependent on k point? Why

Can you please explain me?

I am doing research in 1-D stanene nanoribbon for device calculation and interested to optimize the Pd on it.
I want to know what is the role of k-point in transmission spectra of 1-D stanene nanoribbons, I have chosen 1×1 and 9×9 k-points but couldn't get the desired results for transmission spectra.

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