[Wien] LDA+U with frozen d-shell
Alessandro Mirone
mirone at esrf.fr
Wed Feb 8 08:48:15 CET 2006
Dear Wien community
does the program lapwdm for the density matrix
account also for frozen orbitals?
In other words I would like to know if , converging
to a solution of the SCF problem with a frozen shell
and then calculating unfrozen eigenvectors in the potential
of the frozen problem, the frozen field has the U correction
of the frozen shell which acts on the unfrozen vector
Best regards
Alessandro Mirone
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