[Wien] LDA+U Manual Initialisation of Density Matrix

[David Tompsett]

Dear Users,
I have a question about the correct procedure for the initialisation of
an LDA+U+SO calculation when I want to manually start f-orbitals in a
particular spin state. eg. a hole in |Lz=3, Sz = -1/2 >.

To initialise this case I need to create case.dmatup/dn by hand. My
question is that in general the UG advises us to converge an LDA+SO
calculation first, then add +U. But this would cause the spin
configuration of the f-orbitals to be quite different to the one that I
want as shown by running lapwdm. Therefore, should I run an initial
LDA+SO calculation when I want to start my +U calculation with a
particular density matrix?

Thank you,
David.

-- 
David A. Tompsett
Quantum Matter Group
Cavendish Laboratory
J. J. Thomson Avenue
Cambridge CB3 0HE
U.K.
Tel: +44 7907 566351 (mobile)
Fax: +44 1223 768140
http://www-qm.phy.cam.ac.uk/