[Wien] LDA+U changed between the versions?

[Laurence Marks]

> I do not see how. I start with the charge densities that in the old version
> were fully converged, the output was identical to the input.
>

Is the density matrix converged -- look in case.dmatup_old &
case.dmatup (I think). It is quite possible to have the densities
converged (e.g. :DIS), but the density matrix not -- this is then an
unfeasible solution (called a trap). I suspect this has happended many
times in the past and been mistaken for a real solution.

-- 
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.