[Wien] DOS with spin-orbit and orb

[Peter Blaha]

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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-- 
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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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