QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: maj7293 on April 12, 2022, 17:32

Title: GGA+U
Post by: maj7293 on April 12, 2022, 17:32

Hello.
I have a problem with using the GGA+U calculation to find the Heisenberg exchange coupling. Without using GGA+U for the V atom the results are reasonable but with applying U=2 (from the literature) the results (e.g. BS, Jij and ... ) are significantly different. Why does it happen?
I would be thankful if someone help me.
I am using the quantumatk/P-2021.06-SP2.

Title: Re: GGA+U
Post by: Dongzhe on April 21, 2022, 06:13

Hi,
Have u compared your GGA+U band structure to the literature? There are several different ways for DFT+U methodology. So, in principle, you can not take one U value from the literature and then perform QATK calculations with the same U.
Best,
Dongzhe Li