[Wien] Questions about LDA+U calculations
Hong Jiang
jiang at fhi-berlin.mpg.de
Fri Jun 1 14:22:24 CEST 2007
Dear WIEN2K users,
I am trying to do some LDA+U calculations (orb) for some rare earth
compounds, but I have encountered some difficulty.
I wonder whether you can give me some hints and suggestions about the
following questions.
1. Is it possible to include U and J for both f- and d-orbitals?
For rare earth compounds, it seems that both f- and d-orbitals are
actually important near the Fermi level. I have tried to include d- and
f- orbitals in
case.inorb and case.indm, but the program always breaks down either
when reading *.vorbup or when reading *.dmatup.
2. For the same U and J values, will three LDA+U options, i.e.
nsic=0..AMF, 1..SIC, 2..HFM
give significantly different results?
Thank you very much in advance!
Hong
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