Dear All,
I am trying to calculate a simple 4f compound with GGA+U, ferromagnetic
exchange (FM) and SOC. FM calculation without SOC using the literature U
settings looks reasonable, I am getting a gapped band structure similar
to anyone else.
But running SCF with GGA+U and SOC removes the gap, it also seems to
change the exchange splitting of 4f, which basically tells me that U on
4f is not in effect anymore. Actually the problem happens with this
inorb file, when natorb=1 and nlorb=2:
1 1 0 nmod, natorb, ipr
PRATT 1.0 BROYD/PRATT, mixing
1 2 2 3 iatom nlorb, lorb
1 nsic 0..AMF, 1..SIC, 2..HFM
0.25 0.00 U J U on d levels
0.42 0.00 U J U on f levels
When nlorb is reduced to 1, and U is used only for 4f levels things
start to look "normal" also with SOC. So, it seems SOC cannot handle
nlorb>1 (perhaps just a bug).
I am using couple of years old version of WIEN2k, perhaps this has been
fixed in the meantime. Otherwise, any comment would be appreciated!
Best,
Lukasz
--
Dr. Lukasz Plucinski
Group Leader, FZJ PGI-6
Phone: +49 2461 61 6684
https://electronic-structure.fz-juelich.de/
(sent from XPS13)
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
