Topics

31

General Questions and Answers / Error and Role of electron temp

« on: October 28, 2022, 00:22 »

Hello, I have been encountering this issue again and again but couldn't figure it out.

# The computed multigrid residual is greater than the required accuracy.       
# Computed residual :   1.48902e-12                                           
# Required accuracy :   1.00000e-12 

I also want to know "What is role of electron temperature in device calculation?  It's 300K by default but if the temperature is increased - does it plays significance role in convergence or it's role is different?

32

General Questions and Answers / Hydrogen passivation

« on: October 15, 2022, 14:44 »

I want to know the role of hydrogen passivation in device configuration.
I am using stanane nanoribbons so at the top and botton in B direction, If I or I don't passivate hydrogen will it effect the optimization?

Thank you

33

General Questions and Answers / Error in device

« on: October 8, 2022, 15:48 »

Hello to all,

After optimizing the central region separtely, I took the cartesain co-ordinate of optimized geometry and form a device. Left and right electrode are also optimized. But i found this error, i tried alot to figure this out but I couldn't. What could be the possible solution?

An electrode-like region in the central-region in a two-probe system may not contain atoms not
present in the corresponding electrode. The repeated left electrode has 14 atoms defined, while the
left electrode-like region in the central-region contains 28 atoms. The electrode-like region is
expected to be the left electrode repeated (1, 1, 1) times along (a, b, c) according to the given
equivalent_electrode_length and transverse_electrode_repetitions.

Thank you

34

General Questions and Answers / Role of electron temperature in device calculation

« on: September 27, 2022, 16:58 »

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?

35

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.

36

General Questions and Answers / Transmission spectra vs k-points

« on: August 30, 2022, 12:28 »

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.