[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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