Hi all:
I have a question on SIESTA-ldau version. If the "LDAU.PotentialShift" is
set to true, where the Users' Guide said "Recording the change of the local
populations as a function of this potential shift, we can calculate the
appropriate value of U for the system". But i really don't know how to
implement it.
I have read the paper from Cococcioni and Gironcoli (Phys. Rev. B 71,
035105, 2005). The calculation of U involves two second defferentials of both
interacting total energy and non-interacting Kohn-Sham total energy. But how to
find the two energies in siesta-ldau output, in one calculation, or different
two?
It puzzels me for a long time, so any suggestion on how to calculate U in
SIESTA is appreciated.
Thanks in advance.
Sincerely,
TaooHee
2011-10-19
taoohee
