[Wien] Choosing linearisation energies for an insulator

Thomas Claesson tcl at kth.se
Wed Jul 5 13:28:01 CEST 2006


Dear Wien users and developers!

I have a question on how to choose linearisation energies for an insulator
with a fairly large gap at the Fermi level. I am doing LSDA+U calculations
on AF-II NiO with a U-value of 8.0 eV. This results in an insulating state
with a narrow Ni-3d band about 4 eV above the Fermi level. How should I
choose linearisation energies in this case? Should I base my choice of
general linearisation energy on the occupied part (up to EF) of the total
DOS, not paying any attention to the empty part of the band and then add a
high lying LO for the empty part of the band?

Another question about linearisation energies:
In the text by S. Cottenier about DFT and (L)APW-methods, he writes (p.
31)that the linearisation energy suggested by the program for a LO can in
all cases be accepted. What is the reason for this? Is it because their
energy is so sharply defined that the program will always find a good
energy by performing a search?

Any suggestions are welcome!

Thanks for your replies

Best regards,
Thomas Claesson



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