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

[Laurence Marks]

I personally believe that it is critical to correct the 5d as well as 4f
for the lanthanides, even though the 5d are essentially empty. However, not
everyone agrees with this and at least some versions of lapwso do not
support having +U on more than one state.

In addition (even worse), there were some bugs in time reversal
symmetrization that may have effected 4f orbitals.

I would strongly suggest updating and retesting.

N.B., personally I have significant reservations about +U for 4f.


On Fri, Jul 24, 2020 at 11:04 AM pluto <pluto at physics.ucdavis.edu> wrote:

> 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
>
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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: www.numis.northwestern.edu/MURI
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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