How to apply DFT + U in CP2K
Linus.Xing 邢登辉
linu... at gmail.com
Wed Dec 10 03:00:26 UTC 2014
How to apply DFT + U in CP2K ? (I'm a fresh user of CP2K)
I still have some sub-questions (e.g. Fe2O3 Slab Model ):
1.Can I specify different U values for d ,f ,or even p orbital respetively
for one kind of metal atom (e.g. Fe) ?
2. In a slab model, can I set different U values for surface Fe and bulk
Fe ?
3. Can I set U value for O and Fe at the same time ?
I hope someone could help me ! Thank you very much !
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