[Wien] total energies of different spin states with LDA+U

[Victor Pardo Castro]

Dear Wien2k users and developers,

I remember a discussion in the mailing-list where some users claimed that it was
not possible to compare total energies within LDA+U for the case of very
different spin states (and correspondingly very different density matrices), but
I couldn't find it on the archives. I don't remember the reasoning that person
followed nor who it was. Does anybody have an idea on this?, is that reasoning
right or is it really possible to compare total energies for very different spin
states?. Does anybody know any reference where this is discussed?.

Thank you for your opinions,

-- 
Victor Pardo (PhD Student)
Electromagnetism - Applied Physics Department
University Santiago de Compostela
Facultad de Fisica, Campus Sur s/n, E-15782 Santiago de Compostela (Spain)
Phone: +34 981 563100 Ext:13960     email: vpardo at usc.es