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.
DFT+U
Moderators: Global Moderator, Moderator
-
boris
- Full Member
- Posts: 106
- Joined: Wed Jan 16, 2008 1:27 pm
- License Nr.: 567
- Location: France
DFT+U
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
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
Last edited by boris on Mon Aug 30, 2010 7:25 am, edited 1 time in total.