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default values of LDAUU and LDAUJ in LDA+U method?
Posted: Sat Dec 10, 2005 10:50 am
by gabral
In LDA+U method, there are two paprameters: LDAUU and LDAUJ need to be specified. Are there default values for these two parameters in VASP? what's the rule to determine their values by hand?
default values of LDAUU and LDAUJ in LDA+U method?
Posted: Mon Dec 12, 2005 9:55 am
by Veronika
There are no default values, they depend on the system you want to investigate.
For further iformation on LDA+U read for example:
V. I. Anisimov, J. Zaanen and O. K. Andersen,
Phys. Rev. B 44, 943 (1991)
or the literature references that are given in the vasp-manual.
http://cms.mpi.univie.ac.at/vasp/vasp/node146.html
default values of LDAUU and LDAUJ in LDA+U method?
Posted: Wed Jul 19, 2006 5:20 pm
by pankajnerikar
Hello,
I read the paper "V. I. Anisimov and O. Gunnarsson, Phys. Rev. B 43, 7570 (1991) "
calculation of + U in LDA+U is given (Equation 9). In this equation, there is a term called "spin-up eigen value". I wanted to know if this can be calculated from DFT calculations in VASP. If you look in Eq. 9 of the paper, Fo is calculated. For that i need this spin up eigen value and fermi energy. If I find this Fo, then according to Page 92 of VASP manual, I can find U and J. This is the only way I have come across to calculate these values. Please suggest.
Thanks
Pankaj