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hi,
My question concerns the Dudarev's method of DFT+U calculations, specified with the LDAUTYPE=2 flag:
When choosing this option for the DFT+U calculations, do we have to set ISPIN=2?
What if you run it with ISPIN=1? Is VASP going to set ISPIN to 2 automatically in this case?
I would appreciate if someone would reply.
Thanks.

Hi

Whatever the approach used (Liechtenstein or Dudarev), the use of the DFT+U approximation won't automatically set ISPIN=2. If you set ISPIN=1, you will perform a non spin polarized DFT+U calculation (which seems not very appropriate, though).

Regards

Thank you.