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

[Laurence Marks]

For whatever reason, this method does not work with Wien2k.

If you want to do this, see the notes on constrained LDA in textbooks.
In my opinion the on-site hybrids make this obsolete.

On Thu, Dec 2, 2010 at 3:31 AM, Wei Xie <wxie4 at wisc.edu> wrote:
> 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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-- 
Laurence Marks
Department of Materials Science and Engineering
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email: L-marks at northwestern dot edu
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Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering and imaging to study the structure of matter.