[Pw_forum] Pseudopotential dependent projection when using DFT+U

Zhongnan Xu zhongnanxu at cmu.edu
Fri May 23 22:59:41 CEST 2014


I have a question on how the contribution of the Hubbard U depends on the
pseudopotential.  My understanding is that the penalty applied to the total
energy with DFT+U is dependent on a projection of a basis set. My question
is whether this basis set is determined by the pseudopotential.

- Zhongnan

-- 
Zhongnan Xu, PhD Candidate
Department of Chemical Engineering
Carnegie Mellon University
zhongnanxu at cmu.edu
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