Thank you sir for your prompt response. On Fri, Jul 25, 2025 at 3:47 PM Peter Blaha <[email protected]> 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 <[email protected] > > <mailto:[email protected]>> 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 > > > > > > _______________________________________________ > > > Wien mailing list > > > [email protected] > > <mailto:[email protected]> > > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien <http:// > > zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> > > > SEARCH the MAILING-LIST at: http://www.mail-archive.com/ > > [email protected]/index.html <http://www.mail- > > archive.com/[email protected]/index.html> > > > > -- > > > ----------------------------------------------------------------------- > > Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna > > Phone: +43-158801165300 > > Email: [email protected] <mailto:[email protected]> > > WWW: http://www.imc.tuwien.ac.at <http://www.imc.tuwien.ac.at> > > WIEN2k: http://www.wien2k.at <http://www.wien2k.at> > > > ------------------------------------------------------------------------- > > > > _______________________________________________ > > Wien mailing list > > [email protected] <mailto: > [email protected]> > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien <http:// > > zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> > > SEARCH the MAILING-LIST at: http://www.mail-archive.com/ > > [email protected]/index.html <http://www.mail- > > archive.com/[email protected]/index.html> > > > > > > > > -- > > *Dr. Susanta Kumar Mohanta* > > Assistant Professor in Physics > > Dept. of Basic Sciences > > Government College ofEngineering Kalahandi, > > Bhwanipatna-766002, Odish > > 7328025509, 8249969717 > > > > _______________________________________________ > > Wien mailing list > > [email protected] > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html > > -- > ----------------------------------------------------------------------- > Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-158801165300 > Email: [email protected] > WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at > ------------------------------------------------------------------------- > > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html > -- *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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