[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



More information about the Wien mailing list