[Wien] DOS with spin-orbit and orb

[Peter Blaha]

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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> 
> 
> -- 
> *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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