Author Topic: GGA+U  (Read 142 times)

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Offline maj7293

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« on: April 12, 2022, 17:32 »
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.

Offline Dongzhe

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« Reply #1 on: April 21, 2022, 06:13 »
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.
Dongzhe Li