[Wien] Self consistent LDA+U in WIEN2k 10.1?

Wei Xie wxie4 at wisc.edu
Thu Dec 2 10:31:52 CET 2010


Dear WIEN2k community members,

Has self-consistent Hubbard U approach been implemented in WIEN2k 10.1? By self-consistent, I mean the U value is obtained in SCF cycles and doesn't have to be specified manually, rendering the calculations fully ab initio, like in QUANTUM-ESPRESSO as exemplified in Phys. Rev. Lett. 97, 103001 (2006). 

If so, could anyone know more details give me some instruction on it? Thanks a lot!

Cheers,
Wei

Computational Materials Group
University of Wisconsin-Madison


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