QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Roc on February 4, 2018, 01:33

Title: mobility
Post by: Roc on February 4, 2018, 01:33

Dear Sir,

Have you checked the information in the example of mobility (https://docs.quantumwise.com/tutorials/mobility/mobility.html#mobility)? For example, is there any information lost in 3A and 3B sections? It is difficult to follow the work, and I have got some different results.

Thank your.

Roc

Title: Re: mobility
Post by: Petr Khomyakov on February 5, 2018, 14:28

Could you describe in more detail what you are expecting to be missing, and what are the differences in the results? Seeing some scripts you have been using would be of help.

Title: Re: mobility
Post by: Roc on February 8, 2018, 12:27

Dear  Petr Khomyakov,

I think, in 3A and 3B,  it should set  analysis from file  including the calculated DM and EPC to calculate mobility.  Could you share your all scripts for this mobilty example.   

Thank you very much.

Roc

Title: Re: mobility
Post by: Roc on February 11, 2018, 04:37

Dear  Petr Khomyakov,

Could you share all the  scripts of mobility example?  Thank you very much!

Or could you redo or follow this example?

Title: Re: mobility
Post by: berna on February 16, 2018, 20:59

Hi.
https://docs.quantumwise.com/manuals/technicalnotes/occupation_methods/occupation_methods.html#occupation-methods
According to that tutorial Methfessel-Paxton smearing is used for metals. But in mobility tutorial, this method was used for graphene. Why?
Could we use Fermi-Dirac smearing to calculate mobility?

My another is about repetition of vacancy defect structures.  The repetition of a nanosheet created 3 times in B direction and 5 times in C direction is 1, 3, 5. But if there is a vacancy in the structure, what should be the new repetition?

Title: Re: mobility
Post by: Petr Khomyakov on February 23, 2018, 11:34

Quote from: Roc on February  8, 2018, 12:27

I think, in 3A and 3B,  it should set  analysis from file  including the calculated DM and EPC to calculate mobility.  Could you share your all scripts for this mobilty example.   

You are right - the scripts are missing in the tutorial. Thanks for spotting it. We will update the tutorial.