QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Yiheng Yin on March 18, 2021, 03:45

Title: band structure projection
Post by: Yiheng Yin on March 18, 2021, 03:45

I would like to calculate the bandstructure with spin (up/down) and projection on specific elements simultaneously. However, the fat bandstructure can not calculate both the spin (up/down) and projection. How can I obtain the bandstructure with spin and projection?

Title: Re: band structure projection
Post by: mlee on March 19, 2021, 12:43

Your script with projection of spin up and down in the fatbandstructure analysis looks fine.
https://docs.quantumatk.com/manual/Types/FatBandstructure/FatBandstructure.html

Title: Re: band structure projection
Post by: Yiheng Yin on March 19, 2021, 13:09

Thank you for your reply. I have read this manual, but this fat bandstructure script can not calculate the spin (up/down) and select elements simultaneously. I want to obtained the HDF5 result containing both spin (up/down) and element selection. Could you please provide a script to achieve this goal?

Title: Re: band structure projection
Post by: mlee on March 20, 2021, 11:00

Which version do you use? Do you have an error to run the FatBandstructure?  Your attached script in Fatbandstructure analysis block is correct to get the spin (up/down) in R-2020.09-SP1 version.

Title: Re: band structure projection
Post by: Yiheng Yin on March 20, 2021, 12:44

Thank you for you reply! My version is 2019.03. The MoS2 is doped by a Nb atom in the script. The script is fine, But the script can not obtain the bandstructure I want. I want to plot the bandstructure only contains MoS2, namly without any band provided by Nb atom. However, in the fatband setting, I donot konw how to choose the spin (up/down) and select elements (Mo, S) simultaneously.  If there are any python scripts can help to achieve this function?

Title: Re: band structure projection
Post by: mlee on March 29, 2021, 14:58

Did you try the below command?

#by element,
projections=ProjectOnElements,

#by tags,
projections=ProjectOnTags,

I am not sure in your version. But it works in the latest version.