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 > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu 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.
