[Wien] DOS with spin-orbit and orb

[susanta mohanta]

Thank you sir for your prompt response.

On Fri, Jul 25, 2025 at 3:47 PM Peter Blaha <peter.blaha at tuwien.ac.at>
wrote:

> For the DOS you have to run first
>
> x lapw2 -up -so -qtl
> x lapw2 -dn -so -qtl
>
> and then
>
> x tetra -up
> x tetra -dn
>
> Only the lapwso step is done only once.
>
> Am 25.07.2025 um 11:56 schrieb 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
> > <mailto: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 <mailto:peter.blaha at tuwien.ac.at>
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> >
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> >
> >
> >
> > --
> > *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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