[Wien] DOS with spin-orbit and orb

[susanta mohanta]

Dear sir, thank you for your prompt reply. x lapwso -dn is not there in
newer versions of wien2k. What I observed is, with spin orbit, the up DOS
is changing whereas, the dn DOS is exactly the same as LDA/GGA without so.
That's why I am confused

On Fri, Jul 25, 2025 at 3:16 PM Peter Blaha <peter.blaha at tuwien.ac.at>
wrote:

> It does not make sense to execute   x lapwso -dn   since lapwso couples
> (combines) spin-up and dn anyway and the outputso contains eigenvalues
> from up and down - in fact it can happen that a SINGLE eigenstate is a
> combination of up and dn.
> Later on,   x lapw2 -so -up/-dn  projects the corresponding up/dn parts
> for the spin-polarized density.
>
> Look at the sequence (dayfile or :log file) which steps are executed
> with     runsp -so (-orb)    and do not run steps individually unless
> you understand it properly.
>
> Am 25.07.2025 um 10:14 schrieb susanta mohanta:
> > Dear Prof Blaha and Wien2k users;
> >                                          In older version of wien2k we
> > were able to run
> > *x lapwso -up -orb*
> > *x lapwso -dn -orb***
> >
> > but in version 23.1 and 24 the -dn option is not working. What I observe
> > is that the down dos appear exactly the same as LDA/GGA; however the up
> > dos shifts towards lower energies (as expected). As my understanding is
> > concerned; the up dos usually shifts towards higher energies (in
> > certain) with hubbard U. Am I correct? Since the *x lapwso -dn -
> > orb***option is not available in the latest wien2k, how do I check? or
> > Conceptually I am doing wrong? Any suggestion would be appreciated.
> >
> > with best regards
> > --
> > *Dr. Susanta Kumar Mohanta*
> > Assistant Professor in Physics
> > Dept. of Basic Sciences
> > Government College ofEngineering Kalahandi,
> > Bhwanipatna-766002, Odish
> > 7328025509, 8249969717
> >
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>
> --
> -----------------------------------------------------------------------
> Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-158801165300
> Email: peter.blaha at tuwien.ac.at
> WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
> -------------------------------------------------------------------------
>
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-- 
*Dr. Susanta Kumar Mohanta*
Assistant Professor in Physics
Dept. of Basic Sciences
Government College of Engineering Kalahandi,
Bhwanipatna-766002, Odish
7328025509, 8249969717
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