DOS and PDOS question

Total energy, geometry optimization, DFT+U, spin....

Moderator: bguster

Locked
wei
Posts: 3
Joined: Wed Mar 11, 2020 6:08 am

DOS and PDOS question

Post by wei » Thu Dec 17, 2020 5:08 am

Hi, All,

I have a few questions regarding DOS and PDOS calculation.

1) Do I need to use "nband" for DOS and PDOS calculation?

2) how can i adjust my DOS plot to start from fermi level. (zero point on energy to estimate band gap).

3) How to set energy unit to be in eV, (is there any input parameter for this)?

Thanks a lot!
Wei
Top
Locked

Return to “Ground state”