[Wien] Problems with FM+U+SOC with natorb=1 nlorb=2

[pluto]

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)