Let me add one thing about EECE: it is effectively an environment-dependent
U. Hence if you are doing a surface or supercell calculation, it will
adjust the "U" in hopefully the right direction. (In my tests it is in the
right direction.)
_
Professor Laurence Marks
"Research is to see what
Let me add just 2 comments:
a) As far as I can remember, the authors of the nldau=2 model explained
that in their paper. Probably in the double counting term they assume a
non-spinpolarized LDA. You may also have a look at the textbook section
on www.wien2k.at and read the articles by P.
Technically, a DFT+U calculation can only be run with runsp_lapw (or
runsp_c_lapw
to constrain the magnetic moment to be zero). Whatever is the version of DFT+U
that you use, the results should be technically ok. The question is more which
DFT+U
version is the most appropriate for the physics
Thanks a lot, now it is clear.
A last question concerning the use of the "Mean field Hubbard model" (nldau=2).
In the file vldau.f it is specified that this implementation of DFT+U has to be
used with LDA and not LSDA. Despite that, I can run spin-polarized calculation
with this DFT+U flavor
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