Messages

1

General Questions and Answers / Density of State

« on: March 22, 2021, 05:14 »

I have calculated the density of state (DOS) and the device density of state (DDOS) of graphite and its device. I donot add voltage to the graphite device. I think the DOS and DDOS should have a similar profile if there is not any external field applied to the device. But why the DOS and the DDOS is totally different.

2

General Questions and Answers / Re: band structure projection

« 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?

3

General Questions and Answers / Re: band structure projection

« 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?

4

General Questions and Answers / band structure projection

« 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?