Messages

1

General Questions and Answers / Re: my calculation is not converged in SCF iteration.

« on: May 10, 2018, 17:56 »

thanks to Daniele Stradi

can i ask more ?

my new question is about increased electrode.

Up to now, i knew that bulk calculation only had to have at least layer.
in your previously answer, i do not understand why increase the gold and graphene electrode layers.

sorry my english is poor.

Thanks very much for your time and help!
Kyungyeol Gu.

2

General Questions and Answers / Re: What is the mesh-cutoff

« on: March 21, 2018, 08:39 »

Thank you for your reply.

3

General Questions and Answers / What is the mesh-cutoff

« on: March 20, 2018, 02:11 »

Hello.

 do not really understand what the definition of mesh-cut off plays. Who can help me?

4

General Questions and Answers / Re: my calculation is not converged in SCF iteration.

« on: February 27, 2018, 08:00 »

Thank you. your reply

i have one question.
you said. SG-15 is long range. so, when i use short range scattering region structure, what i use

and, what mean about long range ??

when i increase Au, Graphene region i need so many times for calculation. so i set up smallest structure(i think). Is it wrong???

5

General Questions and Answers / my calculation is not converged in SCF iteration.

« on: February 26, 2018, 11:38 »

Hi. i want your help. great guys.

because my calculation is not converged.

i use 2 electrode in two probe system. Au/Graphene

but. my calculation is can not converged.

when is use zero bias(0volt) it can converged.

but, when is use some bias for example 0,1 volts. it is not converged.

what is the reason?

here i uploaded my input file.

and second question is when i use zero bias, Fermi energy of transmission curve is only Fermi energy of Au.

i can not understand.  in Docs » ATK Manual » NanoLanguage Reference Manual » Classes » TransmissionSpectrum page said

"The Fermi levels of the left and right electrodes are not necessarily the same a priori, if for instance the electrodes consist of different materials or are doped differently. However, when the device calculation is set up, the right electrode Fermi level is shifted (and all energy eigenvalues along with it) such that the Fermi levels coincide at zero bias."

i can not understand. plz someone help me.

my english is very poor. If the question I made in English was rude, I would appreciate it if you let me know how to ask a question.
Thank you.